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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:15:08 2020
Host name : nazare081.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.64297391 Isotope 1
6 : 0.00000000 0.00000000 -0.85702609 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.319851 0.000000 1.000000 0.000000
IC 4.319851 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 116989.90 MHz ( 3.902363 cm-1)
@ Nuclear repulsion energy : 32.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.00163476 0.00415515 0.01386008
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 6.70 seconds
Total CPU time used in HERMIT: 7.21 seconds
Total wall time used in HERMIT: 1.82 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
-0.060011
Huckel EWMO eigenvalues for symmetry : 2
-0.799432 -0.223668
Huckel EWMO eigenvalues for symmetry : 3
-0.799432 -0.223668
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:15:10 2020
Host name : nazare081.cluster
Title lines from ".mol" input file:
CO/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 EWMO " 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 1.23 seconds
WALL time used in FORMSUP is 0.65 seconds
@ 1 -111.517139343 4.81D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.984060
@ MULPOP C -0.28; O 0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.171649326 1.36D+00 -6.55D-01 5 1 1 0
Virial theorem: -V/T = 1.948839
@ MULPOP C 0.06; O -0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.221599333 2.38D-01 -5.00D-02 5 1 1 0
Virial theorem: -V/T = 1.964907
@ MULPOP C -0.12; O 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.225183595 9.04D-02 -3.58D-03 5 1 1 0
Virial theorem: -V/T = 1.963586
@ MULPOP C -0.12; O 0.12;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.225613776 1.99D-02 -4.30D-04 5 1 1 0
Virial theorem: -V/T = 1.964187
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 6 -112.225646332 2.62D-03 -3.26D-05 5 1 1 0
Virial theorem: -V/T = 1.964146
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 7 -112.225647165 3.29D-04 -8.33D-07 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 8 -112.225647179 5.30D-05 -1.37D-08 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 9 -112.225647179 6.40D-06 -3.40D-10 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 10 -112.225647179 1.06D-06 -4.32D-12 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 11 -112.225647179 3.20D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.225647179213 3.20D-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 : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63265911 -11.23220571 -1.72833924 -0.82224299 -0.50081086
0.19400144 0.23888984 0.39455913 0.57080108 0.72259050
0.77758852 0.84456097 1.14109138 1.35498886 1.56648874
1.76887300 1.83784041 1.92890451 2.15771648 2.20819132
2.46904049 2.71891782 3.49636762 3.76159446 3.94982793
2 B1 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
7.19642944
3 B2 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
7.19642944
4 A2 0.57080108 1.35498886 1.76887300 2.20819132 3.76159446
4.05671753 4.41956767 5.09194765 5.89114523 7.40886975
7.63275999 9.35131580 11.16228285 11.97725887 13.25609324
22.30046250
E(LUMO) : 0.19299179 au (symmetry 2)
- E(HOMO) : -0.50081086 au (symmetry 1)
------------------------------------------
gap : 0.69380265 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.970 1.089
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.225647179213
@ Nuclear repulsion: 32.000000000000
@ Electronic energy: -144.225647179213
@ Final gradient norm: 0.000000320410
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0016 1.0047 -0.0248 -0.0026 -0.0056 0.0024 0.0033
2 C :s 0.0042 0.0387 0.6975 0.4359 0.5769 -0.1200 0.3039
3 C :s -0.0029 0.0003 -0.0338 -0.0030 -0.0349 -0.4705 1.0638
4 C :s -0.0062 -0.0230 -0.2497 -0.0653 0.1355 4.4628 5.9084
5 C :s -0.0017 -0.0133 -0.1811 -0.1617 0.3011 5.4164 -4.0520
6 C :pz 0.0024 0.0407 0.6613 0.4801 -0.7467 0.0849 -0.2305
7 C :pz -0.0053 -0.0316 -0.0805 -0.0341 0.0366 0.1205 -0.9927
8 C :pz 0.0037 0.0009 -0.2500 -0.1400 0.1646 3.2052 6.1082
9 C :pz -0.0005 -0.0100 -0.1610 -0.1315 0.0969 1.8683 2.0993
10 C :dxx -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
11 C :dyy -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
12 C :dzz 0.0003 0.0014 0.0224 0.0166 -0.0082 0.0461 -0.0570
13 C :dxx 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
14 C :dyy 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
15 C :dzz -0.0028 -0.0135 -0.0317 -0.0259 0.0129 -0.1316 0.6677
16 C :dxx 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
17 C :dyy 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
18 C :dzz 0.0007 0.0024 0.0042 0.0042 -0.0129 0.1413 2.3717
19 C :fxxz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
20 C :fyyz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
21 C :fzzz 0.0001 0.0009 0.0045 0.0023 -0.0018 -0.0134 0.0225
22 C :fxxz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
23 C :fyyz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
24 C :fzzz -0.0009 -0.0036 0.0006 0.0005 -0.0024 -0.1045 -0.2665
25 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
26 C :g500 -0.0002 -0.0013 -0.0026 -0.0024 0.0026 0.0110 -0.0224
27 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
28 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
29 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
30 C :g500 0.0002 0.0009 0.0047 0.0038 -0.0021 0.0130 -0.0113
31 O :s 1.0022 -0.0032 -0.0122 0.0036 -0.0018 -0.0385 -0.0226
32 O :s 0.0144 0.0145 0.8743 -0.3648 -0.2138 -0.3346 -0.1779
33 O :s 0.0006 -0.0055 -0.0225 -0.0219 0.0202 0.4265 -0.0176
34 O :s 0.0044 0.0240 -0.1221 -0.1414 0.0038 -0.9100 -0.3750
35 O :s -0.0081 -0.0161 -0.1715 -0.1218 -0.1071 -9.0836 -11.3619
36 O :pz -0.0112 -0.0142 -0.4299 -0.9326 0.1572 -0.1638 -0.0087
37 O :pz 0.0047 0.0003 0.0080 -0.0151 0.0083 -0.2496 0.1153
38 O :pz -0.0015 0.0090 0.1894 0.2794 -0.0942 1.9432 0.0719
39 O :pz 0.0032 0.0056 0.0954 0.0943 -0.0174 1.2244 2.1422
40 O :dxx -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
41 O :dyy -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
42 O :dzz -0.0002 -0.0003 0.0052 0.0012 -0.0022 0.0101 0.0147
43 O :dxx -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
44 O :dyy -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
45 O :dzz -0.0000 0.0050 0.0091 0.0108 -0.0058 0.0213 -0.0449
46 O :dxx 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
47 O :dyy 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
48 O :dzz 0.0009 -0.0002 -0.0000 -0.0283 0.0108 0.2098 0.4022
52 O :fxxz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
53 O :fyyz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
54 O :fzzz 0.0002 -0.0018 -0.0111 -0.0180 0.0081 -0.1142 -0.0246
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 -0.0000 0.0117 0.0019
60 O :g500 -0.0001 -0.0004 0.0002 -0.0009 0.0001 -0.0011 0.0116
Orbital 8 9 10 11 12 13 14
1 C :s 0.0026 0.0000 -0.0133 0.0023 0.0060 -0.0109 0.0000
2 C :s -0.0891 0.0000 -0.1447 0.0572 0.5760 -0.0083 0.0000
3 C :s -1.5610 -0.0000 1.4997 -0.2617 -2.5080 -1.2288 -0.0000
4 C :s -15.1330 -0.0000 -6.0304 1.9921 -8.3833 -29.6668 -0.0000
5 C :s 1.4447 -0.0000 -5.6681 1.2251 5.9710 -0.9489 -0.0000
6 C :pz -0.0360 0.0000 0.0741 0.1495 -0.5337 0.7213 0.0000
7 C :pz 0.7131 -0.0000 -0.7307 -2.3828 2.9961 2.8170 -0.0000
8 C :pz -13.2158 0.0000 -2.8049 3.2875 -15.6336 -33.7953 0.0000
9 C :pz 0.4017 -0.0000 -2.6949 0.7304 -1.4869 -0.9870 0.0000
10 C :dxx -0.0142 -0.2008 0.0091 0.0171 0.0648 -0.0636 -0.0869
11 C :dyy -0.0142 0.2008 0.0091 0.0171 0.0648 -0.0636 0.0869
12 C :dzz -0.0232 0.0000 -0.0874 -0.0475 0.1736 0.0298 0.0000
13 C :dxx 0.1184 1.0342 0.2916 0.1067 -0.7675 0.4913 0.4307
14 C :dyy 0.1184 -1.0342 0.2916 0.1067 -0.7675 0.4913 -0.4307
15 C :dzz -0.6524 -0.0000 -0.0374 -0.5898 -1.8153 -1.5884 -0.0000
16 C :dxx -1.1525 -0.6570 1.0547 1.5567 -3.0030 -1.3111 -0.4825
17 C :dyy -1.1525 0.6570 1.0547 1.5567 -3.0030 -1.3111 0.4825
18 C :dzz -2.3144 0.0000 -1.1257 -0.1864 -5.1658 -4.7652 0.0000
19 C :fxxz 0.0544 0.0015 0.0183 0.0249 -0.0032 0.1151 -0.0244
20 C :fyyz 0.0544 -0.0015 0.0183 0.0249 -0.0032 0.1151 0.0244
21 C :fzzz 0.0218 -0.0000 -0.0164 -0.0344 -0.0591 0.0357 -0.0000
22 C :fxxz 0.7968 -0.0330 0.0306 -0.5196 1.1026 2.1557 -0.1154
23 C :fyyz 0.7968 0.0330 0.0306 -0.5196 1.1026 2.1557 0.1154
24 C :fzzz 0.6974 -0.0000 -0.2647 -0.7366 0.7672 1.7698 -0.0000
25 C :g500 -0.0105 -0.0966 0.0047 -0.0005 0.0203 -0.0261 -0.0434
26 C :g500 -0.0209 -0.0000 0.0094 -0.0011 0.0406 -0.0522 -0.0000
27 C :g500 0.0056 -0.1001 0.0014 0.0451 0.0935 0.0326 -0.0778
28 C :g500 -0.0105 0.0966 0.0047 -0.0005 0.0203 -0.0261 0.0434
29 C :g500 0.0056 0.1001 0.0014 0.0451 0.0935 0.0326 0.0778
30 C :g500 0.0100 0.0000 -0.0247 0.0185 0.0411 0.0346 0.0000
31 O :s -0.0107 0.0000 0.0629 -0.1100 0.0217 0.0049 0.0000
32 O :s -0.0323 0.0000 -0.1018 -0.2093 0.0377 0.0341 0.0000
33 O :s 0.1730 0.0000 -0.3598 2.0610 0.4572 0.4569 0.0000
34 O :s 3.8300 0.0000 2.3802 7.3527 0.9205 9.3968 0.0000
35 O :s 15.5444 -0.0000 11.5230 -20.4394 21.3607 31.9889 -0.0000
36 O :pz 0.2148 -0.0000 -0.0514 0.1381 -0.0010 -0.4738 -0.0000
37 O :pz 0.2532 0.0000 0.4243 0.2912 -0.3865 0.5477 0.0000
38 O :pz -3.7632 -0.0000 -3.2210 -2.9275 0.6693 -7.8558 -0.0000
39 O :pz -6.1299 0.0000 0.8681 4.5015 -3.7140 -6.9181 0.0000
40 O :dxx 0.0028 -0.0021 -0.0235 0.0473 -0.0011 -0.0054 0.0405
41 O :dyy 0.0028 0.0021 -0.0235 0.0473 -0.0011 -0.0054 -0.0405
42 O :dzz 0.0050 0.0000 -0.0333 0.0351 -0.0293 0.0034 -0.0000
43 O :dxx 0.0150 -0.0111 -0.0392 0.1187 0.0091 0.0075 -0.1027
44 O :dyy 0.0150 0.0111 -0.0392 0.1187 0.0091 0.0075 0.1027
45 O :dzz 0.0660 0.0000 0.0935 0.4090 0.1426 0.2340 0.0000
46 O :dxx 0.1417 0.0117 -0.3858 2.2513 -0.0878 0.4385 0.7645
47 O :dyy 0.1417 -0.0117 -0.3858 2.2513 -0.0878 0.4385 -0.7645
48 O :dzz 0.7863 0.0000 -0.7338 2.1407 -0.7995 1.1325 0.0000
49 O :fxxz 0.0032 0.0019 0.0150 0.0076 -0.0085 0.0133 0.0005
50 O :fyyz 0.0032 -0.0019 0.0150 0.0076 -0.0085 0.0133 -0.0005
51 O :fzzz -0.0022 -0.0000 0.0015 -0.0143 0.0053 -0.0036 -0.0000
52 O :fxxz 0.1718 -0.0078 0.2671 0.2245 -0.1304 0.3677 -0.0953
53 O :fyyz 0.1718 0.0078 0.2671 0.2245 -0.1304 0.3677 0.0953
54 O :fzzz 0.1214 0.0000 0.2869 0.1841 0.0315 0.3551 0.0000
55 O :g500 -0.0008 0.0002 -0.0067 0.0190 0.0024 -0.0016 0.0081
56 O :g500 -0.0015 0.0000 -0.0135 0.0380 0.0048 -0.0032 0.0000
57 O :g500 0.0029 -0.0010 -0.0217 0.0232 -0.0045 -0.0022 0.0210
58 O :g500 -0.0008 -0.0002 -0.0067 0.0190 0.0024 -0.0016 -0.0081
59 O :g500 0.0029 0.0010 -0.0217 0.0232 -0.0045 -0.0022 -0.0210
60 O :g500 0.0081 0.0000 -0.0101 0.0121 -0.0292 0.0048 0.0000
Orbital 15
1 C :s -0.0870
2 C :s -0.6408
3 C :s 6.1828
4 C :s -8.6113
5 C :s -1.1597
6 C :pz -0.5133
7 C :pz 2.4710
8 C :pz -11.4340
9 C :pz -1.2236
10 C :dxx -0.0117
11 C :dyy -0.0117
12 C :dzz 0.2529
13 C :dxx 0.4355
14 C :dyy 0.4355
15 C :dzz -1.6307
16 C :dxx 0.4996
17 C :dyy 0.4996
18 C :dzz -2.7710
21 C :fzzz -0.1134
22 C :fxxz 0.6151
23 C :fyyz 0.6151
24 C :fzzz -0.0693
27 C :g500 0.1416
29 C :g500 0.1416
30 C :g500 0.0788
31 O :s 0.0103
32 O :s 0.2603
33 O :s 1.7140
34 O :s 4.2376
35 O :s 5.6063
36 O :pz -0.1256
37 O :pz -0.1083
38 O :pz 1.0116
39 O :pz 1.8409
40 O :dxx 0.0263
41 O :dyy 0.0263
42 O :dzz -0.0605
43 O :dxx 0.0750
44 O :dyy 0.0750
45 O :dzz 0.4364
46 O :dxx 1.5797
47 O :dyy 1.5797
48 O :dzz -1.8008
52 O :fxxz -0.0100
53 O :fyyz -0.0100
54 O :fzzz 0.3498
55 O :g500 0.0160
56 O :g500 0.0320
58 O :g500 0.0160
60 O :g500 -0.0497
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6448 -0.0966 0.5417 -0.3306 -0.1321 1.2232 -0.0164
2 C :px -0.0394 -0.6888 -0.8383 0.9436 0.0128 2.7545 3.5370
3 C :px -0.1443 2.2831 4.8022 -0.3259 -4.2777 -13.0508 -2.5529
4 C :px -0.1388 -1.8282 -0.4072 2.1950 -0.6395 0.6652 1.5536
5 C :dxz 0.0360 0.0099 -0.0420 0.0206 -0.3102 0.0303 -0.1082
6 C :dxz -0.0177 -0.1143 0.3338 0.6671 0.8449 -0.3228 2.4914
7 C :dxz 0.0233 -0.2305 0.2213 1.5237 -2.9771 -0.5969 2.0143
8 C :fxxx -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
9 C :fxyy -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
10 C :fxzz 0.0074 -0.0189 -0.0190 0.0395 -0.0585 0.0548 0.1425
11 C :fxxx -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
12 C :fxyy -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
13 C :fxzz 0.0015 -0.3275 -0.3870 0.4821 -0.1499 1.2529 1.4823
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
16 C :g500 0.0065 0.0006 -0.0190 0.0025 -0.1720 0.0090 -0.0580
17 O :px 0.8274 0.3067 -0.1706 0.5679 0.4559 -0.0885 -0.4731
18 O :px -0.0166 0.0812 -0.2625 -0.4938 -1.2073 0.1175 -0.6647
19 O :px -0.0363 -0.0766 0.7373 0.7788 6.5378 -0.0907 -1.0657
20 O :px -0.0985 0.7722 -1.7407 -3.8841 2.1376 1.4010 -3.4661
21 O :dxz -0.0078 -0.0030 -0.0020 0.0192 -0.0129 -0.0228 0.0779
22 O :dxz -0.0342 -0.0034 -0.0427 -0.0377 -0.0421 -0.0050 -0.0414
23 O :dxz -0.0228 -0.1867 0.2086 0.9871 -0.7280 -0.3991 3.5191
24 O :fxxx 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
25 O :fxyy 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
26 O :fxzz 0.0041 0.0038 -0.0014 -0.0108 -0.0060 0.0019 -0.0273
27 O :fxxx -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
28 O :fxyy -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
29 O :fxzz 0.0020 0.0603 -0.1458 -0.3327 -0.4633 0.0953 -0.6844
30 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
31 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
32 O :g500 0.0001 -0.0038 0.0039 0.0198 -0.0238 -0.0080 0.0672
Orbital 8 9 10 11
1 C :px -0.0000 0.3595 -0.2974 0.8912
2 C :px 0.0000 -0.6208 1.8616 -2.5820
3 C :px 0.0000 -0.9524 -1.2971 12.6835
4 C :px -0.0000 -0.4457 -0.0808 -0.9048
5 C :dxz 0.0000 -0.6235 0.1960 0.3799
6 C :dxz -0.0000 2.8461 0.6563 -2.0989
7 C :dxz -0.0000 -2.2371 0.1811 0.8180
8 C :fxxx 0.0232 -0.0102 -0.0266 -0.0979
9 C :fxyy -0.0695 -0.0102 -0.0266 -0.0979
10 C :fxzz -0.0000 -0.1180 0.2067 -0.0997
11 C :fxxx -0.2166 -0.0974 0.6145 -1.7140
12 C :fxyy 0.6497 -0.0974 0.6145 -1.7140
13 C :fxzz -0.0000 -1.0824 -0.2354 -1.7396
14 C :g500 -0.0054 -0.2644 0.0060 0.1792
15 C :g500 0.0163 -0.2644 0.0060 0.1792
16 C :g500 0.0000 -0.4026 0.0083 0.1716
17 O :px -0.0000 -0.5460 0.2127 0.0602
18 O :px 0.0000 -2.5389 3.5188 0.7293
19 O :px -0.0000 12.4724 -13.2556 -2.3573
20 O :px 0.0000 0.7675 0.5703 -0.8566
21 O :dxz -0.0000 -0.0221 0.0472 0.0187
22 O :dxz 0.0000 -0.2096 0.0038 -0.1596
23 O :dxz -0.0000 -0.5965 1.9192 0.3697
24 O :fxxx -0.0009 -0.0442 0.0521 0.0082
25 O :fxyy 0.0026 -0.0442 0.0521 0.0082
26 O :fxzz 0.0000 -0.0176 0.0173 0.0237
27 O :fxxx 0.0020 -1.1649 1.4964 0.3020
28 O :fxyy -0.0059 -1.1649 1.4964 0.3020
29 O :fxzz 0.0000 -1.1733 1.1926 0.3044
30 O :g500 -0.0018 -0.0262 0.0031 0.0116
31 O :g500 0.0054 -0.0262 0.0031 0.0116
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6448 -0.0966 0.5417 -0.3306 0.1321 1.2232 -0.0164
2 C :py -0.0394 -0.6888 -0.8383 0.9436 -0.0128 2.7545 3.5370
3 C :py -0.1443 2.2831 4.8022 -0.3259 4.2777 -13.0508 -2.5529
4 C :py -0.1388 -1.8282 -0.4072 2.1950 0.6395 0.6652 1.5536
5 C :dyz 0.0360 0.0099 -0.0420 0.0206 0.3102 0.0303 -0.1082
6 C :dyz -0.0177 -0.1143 0.3338 0.6671 -0.8449 -0.3228 2.4914
7 C :dyz 0.0233 -0.2305 0.2213 1.5237 2.9771 -0.5969 2.0143
8 C :fxxy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
9 C :fyyy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
10 C :fyzz 0.0074 -0.0189 -0.0190 0.0395 0.0585 0.0548 0.1425
11 C :fxxy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
12 C :fyyy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
13 C :fyzz 0.0015 -0.3275 -0.3870 0.4821 0.1499 1.2529 1.4823
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
16 C :g500 0.0065 0.0006 -0.0190 0.0025 0.1720 0.0090 -0.0580
17 O :py 0.8274 0.3067 -0.1706 0.5679 -0.4559 -0.0885 -0.4731
18 O :py -0.0166 0.0812 -0.2625 -0.4938 1.2073 0.1175 -0.6647
19 O :py -0.0363 -0.0766 0.7373 0.7788 -6.5378 -0.0907 -1.0657
20 O :py -0.0985 0.7722 -1.7407 -3.8841 -2.1376 1.4010 -3.4661
21 O :dyz -0.0078 -0.0030 -0.0020 0.0192 0.0129 -0.0228 0.0779
22 O :dyz -0.0342 -0.0034 -0.0427 -0.0377 0.0421 -0.0050 -0.0414
23 O :dyz -0.0228 -0.1867 0.2086 0.9871 0.7280 -0.3991 3.5191
24 O :fxxy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
25 O :fyyy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
26 O :fyzz 0.0041 0.0038 -0.0014 -0.0108 0.0060 0.0019 -0.0273
27 O :fxxy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
28 O :fyyy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
29 O :fyzz 0.0020 0.0603 -0.1458 -0.3327 0.4633 0.0953 -0.6844
30 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
31 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
32 O :g500 0.0001 -0.0038 0.0039 0.0198 0.0238 -0.0080 0.0672
Orbital 8 9 10 11
1 C :py -0.0000 0.3595 -0.2974 0.8912
2 C :py -0.0000 -0.6208 1.8616 -2.5820
3 C :py 0.0000 -0.9524 -1.2971 12.6835
4 C :py 0.0000 -0.4457 -0.0808 -0.9048
5 C :dyz 0.0000 -0.6235 0.1960 0.3799
6 C :dyz -0.0000 2.8461 0.6563 -2.0989
7 C :dyz 0.0000 -2.2371 0.1811 0.8180
8 C :fxxy -0.0695 -0.0102 -0.0266 -0.0979
9 C :fyyy 0.0232 -0.0102 -0.0266 -0.0979
10 C :fyzz -0.0000 -0.1180 0.2067 -0.0997
11 C :fxxy 0.6497 -0.0974 0.6145 -1.7140
12 C :fyyy -0.2166 -0.0974 0.6145 -1.7140
13 C :fyzz -0.0000 -1.0824 -0.2354 -1.7396
14 C :g500 0.0163 -0.2644 0.0060 0.1792
15 C :g500 -0.0054 -0.2644 0.0060 0.1792
16 C :g500 0.0000 -0.4026 0.0083 0.1716
17 O :py 0.0000 -0.5460 0.2127 0.0602
18 O :py -0.0000 -2.5389 3.5188 0.7293
19 O :py 0.0000 12.4724 -13.2556 -2.3573
20 O :py -0.0000 0.7675 0.5703 -0.8566
21 O :dyz 0.0000 -0.0221 0.0472 0.0187
22 O :dyz 0.0000 -0.2096 0.0038 -0.1596
23 O :dyz 0.0000 -0.5965 1.9192 0.3697
24 O :fxxy 0.0026 -0.0442 0.0521 0.0082
25 O :fyyy -0.0009 -0.0442 0.0521 0.0082
26 O :fyzz 0.0000 -0.0176 0.0173 0.0237
27 O :fxxy -0.0059 -1.1649 1.4964 0.3020
28 O :fyyy 0.0020 -1.1649 1.4964 0.3020
29 O :fyzz -0.0000 -1.1733 1.1926 0.3044
30 O :g500 0.0054 -0.0262 0.0031 0.0116
31 O :g500 -0.0018 -0.0262 0.0031 0.0116
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4016 -0.1737 1.1565 0.3148 -2.4406 1.1187 0.3631
2 C :dxy -2.0685 0.8614 -7.0177 -2.5477 11.1427 -6.1852 0.0084
3 C :dxy 1.3141 -0.9650 0.9715 -0.5075 -1.0720 -0.0309 0.3511
4 C :fxyz -0.0030 -0.0488 -0.0533 -0.0373 -0.0954 -0.3349 0.0889
5 C :fxyz 0.0661 -0.2309 0.0902 -2.0476 0.0949 -0.7708 1.2956
6 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
7 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
8 C :g500 0.2003 -0.1556 0.5831 -0.0315 -1.2470 0.2614 0.3317
9 O :dxy 0.0041 0.0810 0.0200 0.0182 -0.0028 0.0282 -0.0678
10 O :dxy 0.0221 -0.2053 -0.1303 -0.0468 -0.3726 -0.7676 -0.2391
11 O :dxy -0.0233 1.5290 0.4866 2.1343 0.2461 1.8232 -1.3865
12 O :fxyz -0.0038 0.0010 -0.0040 0.0196 0.0213 0.0158 -0.0796
13 O :fxyz 0.0156 -0.1906 -0.0143 -0.5592 -0.1565 -1.1927 1.8079
14 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
15 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
16 O :g500 0.0020 0.0421 0.0260 0.0681 -0.0052 0.1124 -0.1000
Orbital 8 9 10
1 C :dxy -0.0000 0.0968 0.3184
2 C :dxy 0.0000 -1.3835 -7.7888
3 C :dxy -0.0000 -0.2629 0.3432
4 C :fxyz -0.0000 0.2614 -0.6312
5 C :fxyz 0.0000 -1.2820 -0.4314
6 C :g500 -0.2872 0.1811 0.8989
7 C :g500 0.2872 0.1811 0.8989
8 C :g500 -0.0000 -0.8855 0.4575
9 O :dxy -0.0000 0.1194 0.1174
10 O :dxy 0.0000 0.1095 -0.0061
11 O :dxy -0.0000 1.1439 0.6089
12 O :fxyz 0.0000 -0.0841 0.0580
13 O :fxyz 0.0000 -0.6719 -0.7265
14 O :g500 -0.0075 0.0778 0.0766
15 O :g500 0.0075 0.0778 0.0766
16 O :g500 -0.0000 0.2098 0.0607
Total CPU time used in SIRIUS : 3.13 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6327
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2322
In total frozen-core per symmetry-class: 2 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 : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.5671965564803827
Iter. 1: Coupled cluster CC2 energy : -112.5671483894012681
Iter. 2: Coupled cluster CC2 energy : -112.5688819811437611
Iter. 3: Coupled cluster CC2 energy : -112.5690770411982555
Iter. 4: Coupled cluster CC2 energy : -112.5690296432899373
Iter. 5: Coupled cluster CC2 energy : -112.5690302226571191
Iter. 6: Coupled cluster CC2 energy : -112.5690312307807943
Iter. 7: Coupled cluster CC2 energy : -112.5690312220568927
CC2 energy converged to within 0.10D-07 is -112.569031222057
Final 2-norm of the CC vector function: 8.10121434D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total MP2 energy: -112.5671965565
Total CC2 energy: -112.5690312221
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4479279292 12.1887389800
2 0.4930465738 13.4164797536
3 0.6330018089 17.2248554274
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.121103292851359
@@ 1 2 -112.075984648237096
@@ 1 3 -111.936029413162302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5525 %
Double Excitation Contribution : 3.4475 %
||T1||/||T2|| : 5.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.972080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063609 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073831 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.051219 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.062106 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.062106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4727 %
Double Excitation Contribution : 2.5273 %
||T1||/||T2|| : 6.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.972504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.044338 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087100 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.046986 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.039528 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.039528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2688 %
Double Excitation Contribution : 3.7312 %
||T1||/||T2|| : 5.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.962239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053823 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.084546 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.059196 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.062687 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.062687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038632
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4176584135 11.3650635591
2 0.4558541056 12.4044212108
3 0.6172808468 16.7970662886
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.151372808528208
@@ 1 2 -112.113177116471036
@@ 1 3 -111.951750375225501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3184 %
Double Excitation Contribution (+/-): 0.1722 % / 0.5094 %
||T1||/||T2|| : 12.0711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.821424 |
| 1 1 | 2 3 | 112 | | -0.532810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019220 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.021737 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.023583 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.023583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2005 %
Double Excitation Contribution (+/-): 0.1717 % / 0.6278 %
||T1||/||T2|| : 11.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.524992 |
| 1 1 | 2 3 | 112 | | 0.813054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041455 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.023715 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.018673 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.018673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8983 %
Double Excitation Contribution (+/-): 0.2836 % / 0.8181 %
||T1||/||T2|| : 9.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.933499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029702 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.032231 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.022555 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | 0.022717 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | 0.029323 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | 0.022717 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | 0.029323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4197202870 11.4211699907
2 0.5388981384 14.6641642952
3 0.6530513060 17.7704299972
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.149310935042166
@@ 2 2 -112.030133083614203
@@ 2 3 -111.915979916026430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5053 %
Double Excitation Contribution : 3.4947 %
||T1||/||T2|| : 5.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.951132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064440 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.085321 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056308 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.044994 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.046203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution : 2.6872 %
||T1||/||T2|| : 6.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.205416 |
| 2 1 | 2 3 | 64 | | 0.937230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.037198 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.043551 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055912 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.042357 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.033376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3828 %
Double Excitation Contribution : 4.6172 %
||T1||/||T2|| : 4.5451
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 | 32 | | 0.883704 |
| 2 1 | 2 2 | 33 | | -0.325089 |
| 2 1 | 3 2 | 34 | | 0.212552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.051048 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056240 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.057211 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066035 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.059273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042975
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3507406367 9.5441382245
2 0.4970451090 13.5252854299
3 0.6226551472 16.9433084395
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.218290585312900
@@ 2 2 -112.071986113085302
@@ 2 3 -111.946376074905018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4518 %
Double Excitation Contribution (+/-): 0.1195 % / 0.4287 %
||T1||/||T2|| : 13.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.808459 |
| 2 1 | 2 3 | 64 | | -0.516024 |
| 2 1 | 3 3 | 65 | | 0.259174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015920 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022729 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.017378 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.017089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.1802 % / 0.6301 %
||T1||/||T2|| : 11.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.555666 |
| 2 1 | 2 3 | 64 | | 0.793661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022688 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.020898 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022222 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.023759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5868 %
Double Excitation Contribution (+/-): 0.4271 % / 0.9861 %
||T1||/||T2|| : 8.3523
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 | 32 | | 0.809505 |
| 2 1 | 2 2 | 33 | | -0.488209 |
| 2 1 | 3 2 | 34 | | 0.255140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024478 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.025116 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.024495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023776
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4197202870 11.4211699907
2 0.5388981384 14.6641642952
3 0.6530513060 17.7704299972
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.149310935042237
@@ 3 2 -112.030133083614643
@@ 3 3 -111.915979916026473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5053 %
Double Excitation Contribution : 3.4947 %
||T1||/||T2|| : 5.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.951132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064440 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.085321 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056308 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.046203 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.044994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution : 2.6872 %
||T1||/||T2|| : 6.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.205416 |
| 3 1 | 2 3 | 64 | | 0.937230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.037198 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.043551 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.042357 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055912 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.033376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3828 %
Double Excitation Contribution : 4.6172 %
||T1||/||T2|| : 4.5451
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 | 32 | | 0.883704 |
| 3 1 | 2 2 | 33 | | -0.325089 |
| 3 1 | 3 2 | 34 | | 0.212552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.051048 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066035 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.059273 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.056240 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042975
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3507406367 9.5441382245
2 0.4970451090 13.5252854299
3 0.6226551472 16.9433084395
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.218290585312886
@@ 3 2 -112.071986113085785
@@ 3 3 -111.946376074905018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4518 %
Double Excitation Contribution (+/-): 0.1195 % / 0.4287 %
||T1||/||T2|| : 13.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.808459 |
| 3 1 | 2 3 | 64 | | -0.516024 |
| 3 1 | 3 3 | 65 | | 0.259174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015920 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022729 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.017378 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.017089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.1802 % / 0.6301 %
||T1||/||T2|| : 11.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.555666 |
| 3 1 | 2 3 | 64 | | 0.793661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022688 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.020898 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022222 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.023759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5868 %
Double Excitation Contribution (+/-): 0.4271 % / 0.9861 %
||T1||/||T2|| : 8.3523
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 | 32 | | 0.809505 |
| 3 1 | 2 2 | 33 | | -0.488209 |
| 3 1 | 3 2 | 34 | | 0.255140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.024495 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.024478 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023776
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6956335185 18.9291509420
2 0.7005718722 19.0635303815
3 0.7315597192 19.9067525914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.873397703528937
@@ 4 2 -111.868459349843334
@@ 4 3 -111.837471502865995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0943 %
Double Excitation Contribution : 2.9057 %
||T1||/||T2|| : 5.7806
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 | 80 | | 0.582662 |
| 2 3 | 2 1 | 81 | | -0.327817 |
| 3 2 | 1 1 | 49 | | -0.582662 |
| 3 2 | 2 1 | 50 | | 0.327817 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008106 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008106 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.010510 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.007848 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.010510 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.007848 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | 0.007448 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.010295 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.007577 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.013873 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010710 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.007346 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.007678 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | -0.007448 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.010295 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.013873 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010710 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.007346 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.007678 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | 0.007448 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.013873 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010710 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.007678 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.010295 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.007346 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.007577 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007448 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.013873 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010710 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.007678 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010295 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.007346 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.008941 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.023683 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.010353 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.008153 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.010152 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.015969 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013651 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | -0.007409 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.007258 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008941 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.023683 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010353 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008153 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010152 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.015969 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013651 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.007409 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.008153 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.018326 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015482 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.007537 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.009261 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.013603 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007479 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.029415 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.029186 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | -0.009174 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.006821 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.013764 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.012500 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.008335 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.014626 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.007339 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.018326 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015482 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.007537 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.009261 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.013603 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007479 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.029415 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026586 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.009666 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.011285 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.008153 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.029415 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026586 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009666 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.011285 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.010377 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.008335 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.012232 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.029415 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.029186 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.009174 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.006821 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.013764 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.007258 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010377 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.008335 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.012232 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.012500 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.008335 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.014626 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.007339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.006818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7608 %
Double Excitation Contribution : 3.2392 %
||T1||/||T2|| : 5.4655
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 | 80 | | 0.596772 |
| 2 3 | 2 1 | 81 | | -0.307171 |
| 3 2 | 1 1 | 49 | | 0.596772 |
| 3 2 | 2 1 | 50 | | -0.307171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.010052 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009990 |
| 3 2 1 1 | 1 1 3 1 | 63 1 | 63 | -0.007442 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | 0.007381 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | -0.007329 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.011575 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | -0.010814 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009990 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | -0.010814 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 5281 | 0.007655 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | 10169 | -0.007442 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.022199 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.020444 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.011688 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.007381 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.020444 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.013317 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.007329 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.011688 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007577 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010487 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | 0.008163 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013788 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.010559 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | -0.007469 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.009058 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009058 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.008163 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007577 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.013788 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010559 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.007469 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010487 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009853 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.009119 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009311 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.025023 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010661 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008338 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010394 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.016818 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.014149 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.007651 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.009311 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.025023 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010661 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008338 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010394 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.016818 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.014149 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.007651 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.019232 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.016169 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.007942 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.009705 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.014185 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | -0.007840 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035182 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.031344 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.009895 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.014305 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.012168 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.008228 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013836 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019232 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016169 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.007942 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.009705 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.014185 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007840 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.031801 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027145 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.009457 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.007400 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.011642 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031801 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.027145 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | -0.009457 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.007400 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.011642 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.010368 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.009708 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012432 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035182 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031344 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.009895 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014305 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010368 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.009708 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.012432 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.012168 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.008228 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.013836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.007199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5982 %
Double Excitation Contribution : 3.4018 %
||T1||/||T2|| : 5.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.977269 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.056523 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059237 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.064013 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042036 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.054237 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | 0.039836 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.039836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036888
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6652845232 18.1033127701
2 0.6953875007 18.9224564552
3 0.7210551083 19.6209075888
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.903746698842653
@@ 4 2 -111.873643721399390
@@ 4 3 -111.847976113745318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2185 %
Double Excitation Contribution (+/-): 0.2186 % / 0.5629 %
||T1||/||T2|| : 11.2677
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 | 80 | | 0.521535 |
| 2 3 | 2 1 | 81 | | -0.337473 |
| 3 2 | 1 1 | 49 | | 0.521535 |
| 3 2 | 2 1 | 50 | | -0.337473 |
| 4 1 | 1 3 | 33 | | -0.352449 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003830 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003909 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004494 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.006679 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.006679 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004494 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003909 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003830 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.007287 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.009591 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.004654 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.007190 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.004230 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.003893 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.003853 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.007173 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.009706 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005228 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004623 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003583 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005275 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004650 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.005039 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.006545 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004948 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.005872 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.003807 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.003893 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.003853 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007173 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.009706 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005228 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004623 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003583 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005275 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004650 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.005039 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.006545 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004948 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005872 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.007548 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.004403 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007386 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.007723 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005574 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006576 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004043 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.003922 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005033 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005827 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012122 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.012734 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004198 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006004 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.006026 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006906 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007386 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007723 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005574 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006576 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.004043 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.003922 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005033 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005827 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010616 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.010886 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.003977 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004847 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.007548 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.004403 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010616 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.009818 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.010886 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005675 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.003977 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.004314 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004847 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.003699 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.005050 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.003944 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006134 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | 0.003819 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012122 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.012734 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004198 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006004 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.003807 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.005050 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.003944 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006134 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.009818 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.006026 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006906 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005675 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | 0.003819 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.004314 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.003699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.003536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9413 %
Double Excitation Contribution (+/-): 0.2784 % / 0.7803 %
||T1||/||T2|| : 9.6672
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 | 80 | | -0.588357 |
| 2 3 | 2 1 | 81 | | 0.330323 |
| 3 2 | 1 1 | 49 | | 0.588357 |
| 3 2 | 2 1 | 50 | | -0.330323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.004948 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.004971 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.005676 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005434 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.004971 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.005434 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | 0.005204 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.012229 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010805 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.006331 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010805 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.007555 |
| 3 2 1 1 | 3 2 3 3 | 65 64 | (-) 10397 | -0.004188 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.006331 |
| 3 2 1 1 | 2 3 3 3 | 64 65 | (-) 10560 | -0.004188 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004438 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004438 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.004438 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004438 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | 0.004927 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | -0.004927 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004532 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004513 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008129 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.011950 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005552 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005224 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005290 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005123 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.006068 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008061 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005223 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006890 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.004532 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.004513 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008129 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.011950 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005552 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005224 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.005290 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005123 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.006068 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008061 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005223 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006890 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008815 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.009251 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006638 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007816 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004796 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.004675 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005942 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.006866 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.016530 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015500 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005106 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007009 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.006189 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006914 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.008815 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.009251 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006638 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007816 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.004796 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.004675 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.005942 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.006866 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013165 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012651 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.004403 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005635 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013165 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012337 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.012651 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.007140 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.004403 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.005060 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.005635 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.004384 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.005331 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.004987 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006614 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | 0.004354 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.016530 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015500 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005106 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007009 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.005331 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.004987 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006614 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012337 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.006189 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.006914 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.007140 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004354 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.005060 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.004384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.004116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2494 %
Double Excitation Contribution (+/-): 0.1494 % / 0.6013 %
||T1||/||T2|| : 11.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.929054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.020447 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.026903 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.019823 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.018361 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.018361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017328
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.5690312220568927
Iter. 1: Coupled cluster CCSD energy : -112.5708218298196499
Iter. 2: Coupled cluster CCSD energy : -112.5757214404209918
Iter. 3: Coupled cluster CCSD energy : -112.5757031359811720
Iter. 4: Coupled cluster CCSD energy : -112.5756752233755407
Iter. 5: Coupled cluster CCSD energy : -112.5756832643403982
Iter. 6: Coupled cluster CCSD energy : -112.5756818171520877
Iter. 7: Coupled cluster CCSD energy : -112.5756817936364484
Iter. 8: Coupled cluster CCSD energy : -112.5756817663528864
Iter. 9: Coupled cluster CCSD energy : -112.5756817506962335
Iter. 10: Coupled cluster CCSD energy : -112.5756817464784660
CCSD energy converged to within 0.10D-07 is -112.575681746478
Final 2-norm of the CC vector function: 2.77764546D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.5690312221
Total CCSD energy: -112.5756817465
+--------------------------------------------+
! 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: 59270
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 0.4467341149 12.1562536411
2 0.4896688373 13.3245668663
3 0.6318874648 17.1945325819
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.128947631547092
@@ 1 2 -112.086012909220472
@@ 1 3 -111.943794281686323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3365 %
Double Excitation Contribution : 4.6635 %
||T1||/||T2|| : 4.5214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.965505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063059 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.084924 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.065367 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.069436 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.069436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1101 %
Double Excitation Contribution : 3.8899 %
||T1||/||T2|| : 4.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055442 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103251 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.075176 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.042472 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.042472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0366 %
Double Excitation Contribution : 4.9634 %
||T1||/||T2|| : 4.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054634 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.094851 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.072730 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.070113 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.070113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044557
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.4169773021 11.3465295746
2 0.4548737616 12.3777446940
3 0.6166942749 16.7811048555
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.158704444366592
@@ 1 2 -112.120807984877175
@@ 1 3 -111.958987471536972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.1684 % / 0.7337 %
||T1||/||T2|| : 10.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.825339 |
| 1 1 | 2 3 | 112 | | -0.524349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020988 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025187 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.027762 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.027762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.1481 % / 0.8931 %
||T1||/||T2|| : 9.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.516088 |
| 1 1 | 2 3 | 112 | | 0.815991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.046368 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029043 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020893 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.2504 % / 1.0774 %
||T1||/||T2|| : 8.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.924428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029676 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.036461 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.028081 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | 0.032761 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | 0.032761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4163635124 11.3298275056
2 0.5375291990 14.6269135584
3 0.6585311056 17.9195429287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.159318234125493
@@ 2 2 -112.038152547467135
@@ 2 3 -111.917150640879996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0133 %
Double Excitation Contribution : 4.9867 %
||T1||/||T2|| : 4.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.942371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069112 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.099281 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.073698 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.051131 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2623 %
Double Excitation Contribution : 3.7377 %
||T1||/||T2|| : 5.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.209484 |
| 2 1 | 2 3 | 64 | | 0.931011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.049134 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.072859 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.050359 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.040557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9702 %
Double Excitation Contribution : 5.0298 %
||T1||/||T2|| : 4.3453
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 | 32 | | 0.862554 |
| 2 1 | 2 2 | 33 | | -0.357051 |
| 2 1 | 3 2 | 34 | | 0.229707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047623 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.050796 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061138 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.055458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.044854
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3496445264 9.5143115461
2 0.4945995848 13.4587393332
3 0.6257397641 17.0272451358
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.226037220029511
@@ 2 2 -112.081082161635507
@@ 2 3 -111.949941982399480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2256 %
Double Excitation Contribution (+/-): 0.1127 % / 0.6617 %
||T1||/||T2|| : 11.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.809495 |
| 2 1 | 2 3 | 64 | | -0.512495 |
| 2 1 | 3 3 | 65 | | 0.258958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019990 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029331 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.023387 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.021127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8701 %
Double Excitation Contribution (+/-): 0.1699 % / 0.9600 %
||T1||/||T2|| : 9.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.551395 |
| 2 1 | 2 3 | 64 | | 0.794510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025878 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022560 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.026414 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027346 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5740 %
Double Excitation Contribution (+/-): 0.3345 % / 1.0915 %
||T1||/||T2|| : 8.3141
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 | 32 | | 0.787003 |
| 2 1 | 2 2 | 33 | | -0.512315 |
| 2 1 | 3 2 | 34 | | 0.269044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.005737 |
| 2 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.005750 |
| 2 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.006558 |
| 2 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.005833 |
| 2 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005355 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.020218 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.009256 |
| 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.011820 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.016017 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.006655 |
| 2 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.008374 |
| 2 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.013432 |
| 2 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008054 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.015951 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021528 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.010414 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.017512 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.017473 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.022944 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.008603 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.013490 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.005157 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.004877 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | -0.005288 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007707 |
| 2 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005939 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.006244 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.012809 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.013360 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (+) 7433 | -0.005425 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.007998 |
| 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006853 |
| 2 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005200 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.008488 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.012417 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.009399 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.014923 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.010042 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.014319 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.005246 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.008512 |
| 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006474 |
| 2 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005127 |
| 2 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.007240 |
| 2 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.007135 |
| 2 1 1 1 | 12 49 1 1 | 12 49 | (-) 7884 | 0.004933 |
| 2 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007260 |
| 2 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006674 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.005956 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.007176 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.008007 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.009699 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.009136 |
| 2 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.005863 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.006427 |
| 2 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | 0.004837 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.008752 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.009471 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007281 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010138 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.007202 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.005148 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.007132 |
| 1 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.007717 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.008564 |
| 1 1 2 1 | 18 44 1 1 | 111 44 | (-) 7163 | -0.005025 |
| 1 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011751 |
| 1 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007084 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.008757 |
| 1 1 2 1 | 23 45 1 1 | 116 45 | (-) 7332 | -0.007529 |
| 1 1 2 1 | 27 45 1 1 | 120 45 | (-) 7336 | -0.005141 |
| 1 1 2 1 | 21 47 1 1 | 114 47 | (-) 7658 | 0.006852 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (+) 7689 | -0.006070 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (-) 7689 | 0.008842 |
| 1 1 2 1 | 46 51 1 1 | 139 51 | (-) 8339 | -0.005423 |
| 1 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | 0.005687 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.006797 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | 0.005516 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.017026 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.015131 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.015144 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.021522 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (+) 7206 | 0.009602 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (-) 7206 | -0.012952 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (+) 7210 | -0.007086 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (-) 7210 | 0.007288 |
| 4 1 3 1 | 11 44 1 1 | 159 44 | (-) 7211 | -0.005459 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.010379 |
| 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | -0.007216 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.005765 |
| 4 1 3 1 | 4 34 1 2 | 152 89 | (+) 14584 | -0.007230 |
| 4 1 3 1 | 5 34 1 2 | 153 89 | (+) 14585 | 0.005739 |
| 4 1 3 1 | 7 34 1 2 | 155 89 | (-) 14587 | 0.007257 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.009699 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009471 |
| 4 3 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.005687 |
| 3 3 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.007257 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.005148 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.005014 |
| 4 1 1 3 | 9 10 1 1 | 9 119 | (-) 50217 | 0.006839 |
| 4 1 1 3 | 10 10 1 1 | 10 119 | (-) 50218 | -0.006029 |
| 4 1 1 3 | 11 10 1 1 | 11 119 | (-) 50219 | 0.005503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.004777
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.4163635124 11.3298275056
2 0.5375291990 14.6269135584
3 0.6585311056 17.9195429287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.159318234125479
@@ 3 2 -112.038152547466936
@@ 3 3 -111.917150640880024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0133 %
Double Excitation Contribution : 4.9867 %
||T1||/||T2|| : 4.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.942371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069112 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.099281 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.073698 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.054374 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.051131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2623 %
Double Excitation Contribution : 3.7377 %
||T1||/||T2|| : 5.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.209484 |
| 3 1 | 2 3 | 64 | | 0.931011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.049134 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.050359 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.072859 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.040557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9702 %
Double Excitation Contribution : 5.0298 %
||T1||/||T2|| : 4.3453
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 | 32 | | 0.862554 |
| 3 1 | 2 2 | 33 | | -0.357051 |
| 3 1 | 3 2 | 34 | | 0.229707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061138 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.055458 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.047623 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | 0.050796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.044854
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3496445264 9.5143115461
2 0.4945995848 13.4587393333
3 0.6257397641 17.0272451358
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.226037220029511
@@ 3 2 -112.081082161635337
@@ 3 3 -111.949941982399494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2256 %
Double Excitation Contribution (+/-): 0.1127 % / 0.6617 %
||T1||/||T2|| : 11.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.809495 |
| 3 1 | 2 3 | 64 | | -0.512495 |
| 3 1 | 3 3 | 65 | | 0.258958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019990 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029331 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.023387 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.021127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8701 %
Double Excitation Contribution (+/-): 0.1699 % / 0.9600 %
||T1||/||T2|| : 9.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.551395 |
| 3 1 | 2 3 | 64 | | 0.794510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025878 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.022560 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026414 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027346 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5740 %
Double Excitation Contribution (+/-): 0.3345 % / 1.0915 %
||T1||/||T2|| : 8.3141
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 | 32 | | 0.787003 |
| 3 1 | 2 2 | 33 | | -0.512315 |
| 3 1 | 3 2 | 34 | | 0.269044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.006558 |
| 3 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.005833 |
| 3 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.005737 |
| 3 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.005750 |
| 3 1 1 1 | 2 44 1 1 | 2 44 | (+) 7054 | -0.005355 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.020218 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.009256 |
| 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.011820 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.016017 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.006655 |
| 3 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.008374 |
| 3 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.013432 |
| 3 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008054 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.017026 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.015131 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.015144 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.021522 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.009602 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.012952 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | -0.007086 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007288 |
| 3 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005459 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.012417 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.014923 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.014319 |
| 3 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008512 |
| 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.006474 |
| 3 1 1 1 | 26 46 2 1 | 57 46 | (-) 7437 | -0.005127 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.006244 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.012809 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.013360 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.005425 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.007998 |
| 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.006853 |
| 3 1 1 1 | 26 46 3 1 | 88 46 | (-) 7468 | -0.005200 |
| 3 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.007240 |
| 3 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.007135 |
| 3 1 1 1 | 12 49 2 1 | 43 49 | (-) 7915 | -0.004933 |
| 3 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.007260 |
| 3 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.006674 |
| 3 1 1 1 | 6 52 1 1 | 6 52 | (-) 8370 | -0.005423 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.005956 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.007176 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.008007 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.009699 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.009136 |
| 3 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.005863 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.006427 |
| 3 1 1 1 | 4 32 2 2 | 35 87 | (+) 14139 | 0.004837 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.008752 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.009471 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.007281 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010138 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.007202 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.005148 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.007132 |
| 4 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.007717 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.008564 |
| 4 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.011751 |
| 4 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007084 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.008757 |
| 4 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | -0.005687 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.006797 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | 0.005516 |
| 1 1 3 1 | 2 44 1 1 | 111 44 | (-) 7163 | -0.005025 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021528 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.017512 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.022944 |
| 1 1 3 1 | 45 44 1 1 | 154 44 | (-) 7206 | -0.013490 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.005157 |
| 1 1 3 1 | 49 44 1 1 | 158 44 | (-) 7210 | 0.007707 |
| 1 1 3 1 | 50 44 1 1 | 159 44 | (-) 7211 | -0.005939 |
| 1 1 3 1 | 7 45 1 1 | 116 45 | (-) 7332 | -0.007529 |
| 1 1 3 1 | 11 45 1 1 | 120 45 | (-) 7336 | -0.005141 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.010379 |
| 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | -0.007216 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.005765 |
| 1 1 3 1 | 5 47 1 1 | 114 47 | (-) 7658 | 0.008842 |
| 1 1 3 1 | 36 47 1 1 | 145 47 | (-) 7689 | 0.006852 |
| 1 1 3 1 | 43 34 1 2 | 152 89 | (+) 14584 | -0.007230 |
| 1 1 3 1 | 44 34 1 2 | 153 89 | (+) 14585 | 0.005739 |
| 1 1 3 1 | 46 34 1 2 | 155 89 | (-) 14587 | -0.007257 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.009699 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.009471 |
| 4 2 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.005687 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.008488 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.009399 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.010042 |
| 4 2 1 1 | 9 12 3 3 | 41 74 | (+) 45299 | 0.005246 |
| 3 2 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.007257 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.005148 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.015951 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.005014 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.010414 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (-) 45133 | 0.006839 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.017473 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (-) 45134 | -0.006029 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (+) 45135 | -0.008603 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (-) 45135 | -0.005503 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.004877 |
| 2 2 3 1 | 22 10 1 3 | 101 72 | (+) 45139 | 0.005288 |
| 2 2 3 1 | 14 13 1 3 | 93 75 | (+) 45461 | 0.006070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.004777
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.6924955594 18.8437627309
2 0.6926458560 18.8478525100
3 0.7241194034 19.7042913010
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.883186187063089
@@ 4 2 -111.883035890441988
@@ 4 3 -111.851562343034573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3575 %
Double Excitation Contribution : 3.6425 %
||T1||/||T2|| : 5.1433
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 | 80 | | 0.573100 |
| 2 3 | 2 1 | 81 | | -0.335232 |
| 3 2 | 1 1 | 49 | | -0.573100 |
| 3 2 | 2 1 | 50 | | 0.335232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008149 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008182 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008149 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.026373 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.017574 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.009882 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.026373 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008182 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.017574 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.009882 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.010494 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.008395 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.017320 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.008662 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.015814 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.009636 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.011809 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.010494 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.017320 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.008662 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015814 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.009636 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.011809 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.017320 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015814 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.011809 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.010494 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.008662 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.009636 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.008395 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.017320 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.015814 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.011809 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010494 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.008662 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.009636 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.008159 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.026173 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011974 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.012017 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.011770 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.018522 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.015369 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | -0.008363 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.008654 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009256 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008512 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.008671 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.008784 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008159 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.026173 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.011974 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.012017 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.011770 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.018522 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.015369 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008363 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.012017 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009256 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.015606 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.013048 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.007848 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.011868 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.026722 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.029082 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | -0.009572 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014023 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.014145 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.010836 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.017514 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.008471 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.015606 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.013048 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.007848 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.011868 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.026722 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.008628 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.024966 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.009440 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.010490 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.012017 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009256 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.026722 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.008628 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.024966 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.009440 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.010490 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.012276 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.010836 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013366 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | 0.008483 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.026722 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.029082 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.009572 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014023 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.008654 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009256 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008512 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.008671 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.008784 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.012276 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.010836 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013366 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.008483 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.014145 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.010836 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.017514 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.008471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.007634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7084 %
Double Excitation Contribution : 6.2916 %
||T1||/||T2|| : 3.8593
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 | 80 | | 0.567824 |
| 2 3 | 2 1 | 81 | | -0.324576 |
| 3 2 | 1 1 | 49 | | 0.567824 |
| 3 2 | 2 1 | 50 | | -0.324576 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073581 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074665 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.074665 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.193606
Printed all double excitations greater than 0.050166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0101 %
Double Excitation Contribution : 5.9899 %
||T1||/||T2|| : 3.9617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.959096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073096 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.057308 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057308 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.055726 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.070150 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.083183 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.051570 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.068954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193918
Printed all double excitations greater than 0.048949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.6619956907 18.0138190841
2 0.6865472266 18.6819003601
3 0.7152098213 19.4618492390
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.913686055809436
@@ 4 2 -111.889134519923786
@@ 4 3 -111.860471925146072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1972 % / 0.7131 %
||T1||/||T2|| : 10.4337
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 | 80 | | 0.517395 |
| 2 3 | 2 1 | 81 | | -0.344837 |
| 3 2 | 1 1 | 49 | | 0.517395 |
| 3 2 | 2 1 | 50 | | -0.344837 |
| 4 1 | 1 3 | 33 | | -0.339633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.003847 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.007206 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.005360 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.007206 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | -0.003847 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.005360 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004104 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005306 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005048 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | -0.004548 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004725 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.006441 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | -0.003861 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.006441 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004725 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | 0.003861 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005306 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005048 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | -0.004548 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004104 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.008413 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.012362 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.005839 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009544 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.005810 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.007785 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010989 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005978 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005472 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.005425 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006011 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005497 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.005545 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.007733 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005435 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006748 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004408 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.004482 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004504 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004470 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.004422 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004331 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007785 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010989 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005978 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005472 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.005425 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006011 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005497 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.005545 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.007733 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005435 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006748 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.009241 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.005044 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006089 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006865 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004266 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005678 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.003987 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005188 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.011648 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.013345 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004732 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006317 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.006897 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004068 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.008278 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006089 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006865 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004266 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005678 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.003987 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005188 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.008956 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.009980 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004527 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.009241 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.005044 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.008956 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.007578 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.009980 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.004533 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004527 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.005189 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005014 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006805 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.011648 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.013345 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004732 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006317 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004408 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.004482 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004504 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004470 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | -0.004422 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004331 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.005189 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005014 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006805 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.007578 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.006897 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004068 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.008278 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.003816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2167 %
Double Excitation Contribution (+/-): 0.2388 % / 1.5445 %
||T1||/||T2|| : 7.4213
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 | 80 | | -0.573521 |
| 2 3 | 2 1 | 81 | | 0.345103 |
| 3 2 | 1 1 | 49 | | 0.573521 |
| 3 2 | 2 1 | 50 | | -0.345103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.035428 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.036536 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.036536 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.028690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198209
Printed all double excitations greater than 0.026708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8075 %
Double Excitation Contribution (+/-): 0.1417 % / 1.0508 %
||T1||/||T2|| : 9.1026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.932893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027038 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037629 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028259 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.022632 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.022632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.5756817464784660
Iter. 1: Coupled cluster CC3 energy : -112.5868182509845354
Iter. 2: Coupled cluster CC3 energy : -112.5868136367767534
Iter. 3: Coupled cluster CC3 energy : -112.5870428803014391
Iter. 4: Coupled cluster CC3 energy : -112.5870693484193907
Iter. 5: Coupled cluster CC3 energy : -112.5870632040081603
Iter. 6: Coupled cluster CC3 energy : -112.5870640221782253
Iter. 7: Coupled cluster CC3 energy : -112.5870639729714782
Iter. 8: Coupled cluster CC3 energy : -112.5870639608339445
Iter. 9: Coupled cluster CC3 energy : -112.5870639543097553
CC3 energy converged to within 0.10D-07 is -112.587063954310
Final 2-norm of the CC vector function: 2.37340025D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.5756817465
Total CC3 energy: -112.5870639543
+--------------------------------------------+
! 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: 59270
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= 0.631887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4435109444 12.0685467101
2 0.4871288580 13.2554505143
3 0.6288092721 17.1107706991
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.143553009881956
@@ 1 2 -112.099935096329574
@@ 1 3 -111.958254682164650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2398 %
Double Excitation Contribution : 5.7602 %
||T1||/||T2|| : 4.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074573 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093864 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.068288 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.079701 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.079701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4915 %
Double Excitation Contribution : 4.5085 %
||T1||/||T2|| : 4.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.962721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060234 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110845 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.077081 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.048932 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.048932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9285 %
Double Excitation Contribution : 6.0715 %
||T1||/||T2|| : 3.9332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.950024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.064137 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105755 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.076200 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.079815 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.079815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193833
Printed all double excitations greater than 0.049281
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= 0.628809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443513 12.068603
2 0.487130 13.255473
3 0.628812 17.110844
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.958251976948276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2398 %
Double Excitation Contribution : 5.7602 %
||T1||/||T2|| : 4.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074573 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093865 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.068288 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.079701 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.079701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4915 %
Double Excitation Contribution : 4.5085 %
||T1||/||T2|| : 4.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.962721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060235 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110845 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.077081 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.048932 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.048932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9285 %
Double Excitation Contribution : 6.0715 %
||T1||/||T2|| : 3.9332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.950024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.064137 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105755 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.076200 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | 0.079815 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | 0.079815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193833
Printed all double excitations greater than 0.049281
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= 0.487130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443719 12.074195
2 0.487258 13.258959
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= 0.487258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443718 12.074193
2 0.487258 13.258958
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.099806195287272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2983 %
Double Excitation Contribution : 5.7017 %
||T1||/||T2|| : 4.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073815 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093296 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.068149 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.079208 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.079208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194215
Printed all double excitations greater than 0.047757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5236 %
Double Excitation Contribution : 4.4764 %
||T1||/||T2|| : 4.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.962872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059934 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110388 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.076996 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.048610 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.048610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042315
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443778 12.075825
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.143285549034076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3145 %
Double Excitation Contribution : 5.6855 %
||T1||/||T2|| : 4.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073607 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093132 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.068111 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.079070 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.079070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047689
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.616694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4147292918 11.2853581028
2 0.4531117255 12.3297972536
3 0.6140978352 16.7104521369
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.172334662490854
@@ 1 2 -112.133952228774618
@@ 1 3 -111.972966119080937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8954 %
Double Excitation Contribution (+/-): 0.2104 % / 0.8943 %
||T1||/||T2|| : 9.4620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.831269 |
| 1 1 | 2 3 | 112 | | -0.513099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024227 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.026702 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031967 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7464 %
Double Excitation Contribution (+/-): 0.1815 % / 1.0722 %
||T1||/||T2|| : 8.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.491421 |
| 1 1 | 2 3 | 112 | | 0.830668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052112 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.030608 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.023170 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.022862 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.023170 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.022862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3307 %
Double Excitation Contribution (+/-): 0.3062 % / 1.3631 %
||T1||/||T2|| : 7.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.935232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.035641 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.041367 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.029922 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | 0.037898 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | 0.037898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025840
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= 0.614098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414729 11.285361
2 0.453111 12.329767
3 0.614097 16.710420
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.972967309315990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8954 %
Double Excitation Contribution (+/-): 0.2104 % / 0.8943 %
||T1||/||T2|| : 9.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.831276 |
| 1 1 | 2 3 | 112 | | -0.513089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024227 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.026702 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031968 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7464 %
Double Excitation Contribution (+/-): 0.1815 % / 1.0722 %
||T1||/||T2|| : 8.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.491419 |
| 1 1 | 2 3 | 112 | | 0.830670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052112 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.030608 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.023170 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.022862 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.023170 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.022862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3307 %
Double Excitation Contribution (+/-): 0.3062 % / 1.3631 %
||T1||/||T2|| : 7.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.935233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.035641 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.041367 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.029922 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | 0.037898 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | 0.037898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025840
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= 0.453111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414902 11.290062
2 0.453235 12.333145
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= 0.453235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414902 11.290062
2 0.453235 12.333146
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.133829154977349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9059 %
Double Excitation Contribution (+/-): 0.2082 % / 0.8859 %
||T1||/||T2|| : 9.5077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.830838 |
| 1 1 | 2 3 | 112 | | -0.513909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023978 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.026609 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031753 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7578 %
Double Excitation Contribution (+/-): 0.1798 % / 1.0624 %
||T1||/||T2|| : 8.9164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.493045 |
| 1 1 | 2 3 | 112 | | 0.829764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.051707 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.030524 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.023071 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.022704 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.023071 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.022704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414940 11.291085
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.172124190609850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9077 %
Double Excitation Contribution (+/-): 0.2078 % / 0.8845 %
||T1||/||T2|| : 9.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.830855 |
| 1 1 | 2 3 | 112 | | -0.513894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023943 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.026596 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031718 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020903
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.658531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138349123 11.2610207991
2 0.5353322494 14.5671315194
3 0.6566841726 17.8692853242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.173229041971055
@@ 2 2 -112.051731704872140
@@ 2 3 -111.930379781747305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0403 %
Double Excitation Contribution : 5.9597 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.080031 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108666 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076370 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058974 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.062244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4709 %
Double Excitation Contribution : 4.5291 %
||T1||/||T2|| : 4.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.204961 |
| 2 1 | 2 3 | 64 | | 0.928444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055980 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.082768 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.057708 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
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 | 32 | | 0.853841 |
| 2 1 | 2 2 | 33 | | -0.355915 |
| 2 1 | 3 2 | 34 | | 0.229680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.054075 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060070 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.059686 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075041 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.053495 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.064579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
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= 0.656684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413837 11.261071
2 0.535334 14.567188
3 0.656682 17.869231
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.930381771275904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0403 %
Double Excitation Contribution : 5.9597 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.080031 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108666 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076370 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058974 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.062244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4709 %
Double Excitation Contribution : 4.5291 %
||T1||/||T2|| : 4.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.204958 |
| 2 1 | 2 3 | 64 | | 0.928445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055980 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.082768 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.057708 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
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 | 32 | | 0.853841 |
| 2 1 | 2 2 | 33 | | -0.355915 |
| 2 1 | 3 2 | 34 | | 0.229679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.054075 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060070 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.059686 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075041 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.053495 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.064579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
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= 0.535334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413988 11.265180
2 0.535500 14.571693
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= 0.535500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413988 11.265176
2 0.535500 14.571688
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.051564242904050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0817 %
Double Excitation Contribution : 5.9183 %
||T1||/||T2|| : 3.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079456 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108201 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076278 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058659 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5021 %
Double Excitation Contribution : 4.4979 %
||T1||/||T2|| : 4.6079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.204933 |
| 2 1 | 2 3 | 64 | | 0.928594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055602 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.082452 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.057466 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269037
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414129 11.269034
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.172934567040059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1188 %
Double Excitation Contribution : 5.8812 %
||T1||/||T2|| : 4.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078953 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.107792 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076197 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058379 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194030
Printed all double excitations greater than 0.048502
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.625740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3485438575 9.4843608209
2 0.4926466689 13.4055977883
3 0.6245589181 16.9951126815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.238520096792470
@@ 2 2 -112.094417285368337
@@ 2 3 -111.962505036233040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.1324 % / 0.7818 %
||T1||/||T2|| : 10.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.811102 |
| 2 1 | 2 3 | 64 | | -0.509371 |
| 2 1 | 3 3 | 65 | | 0.257680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023056 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032040 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024347 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6288 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1632 %
||T1||/||T2|| : 8.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.547415 |
| 2 1 | 2 3 | 64 | | 0.795967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028344 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.023999 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.030371 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031745 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.4532 % / 1.4281 %
||T1||/||T2|| : 7.2218
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 | 32 | | 0.786357 |
| 2 1 | 2 2 | 33 | | -0.508108 |
| 2 1 | 3 2 | 34 | | 0.270978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.006474 |
| 2 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.006323 |
| 2 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.007336 |
| 2 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.006424 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.025374 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.010886 |
| 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.013329 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.018350 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.007118 |
| 2 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.009325 |
| 2 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.014029 |
| 2 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008436 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.020619 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027109 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.013322 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.021867 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.020853 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.027023 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.009656 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.015142 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.006032 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007827 |
| 2 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.006057 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.007415 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.015407 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.015038 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (+) 7433 | -0.006266 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008684 |
| 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.007799 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010564 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015155 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.011733 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.018213 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.011677 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.016474 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.005775 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.009382 |
| 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.007493 |
| 2 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.008679 |
| 2 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.008116 |
| 2 1 1 1 | 12 49 1 1 | 12 49 | (-) 7884 | 0.005865 |
| 2 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.008189 |
| 2 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.007271 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.007464 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.009855 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.009759 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.011284 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.010693 |
| 2 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.007189 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.007206 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.010913 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010900 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.008365 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.013532 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.008956 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.006061 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.008425 |
| 1 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.009374 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.009616 |
| 1 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.014483 |
| 1 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007954 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.009833 |
| 1 1 2 1 | 23 45 1 1 | 116 45 | (-) 7332 | -0.007799 |
| 1 1 2 1 | 21 47 1 1 | 114 47 | (-) 7658 | 0.007961 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (+) 7689 | -0.007338 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (-) 7689 | 0.010519 |
| 1 1 2 1 | 46 51 1 1 | 139 51 | (-) 8339 | -0.005999 |
| 1 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | 0.006081 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.007372 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | 0.005889 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.021496 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.018701 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.018007 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.025073 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (+) 7206 | 0.011031 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (-) 7206 | -0.014437 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (+) 7210 | -0.007239 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (-) 7210 | 0.007355 |
| 4 1 3 1 | 11 44 1 1 | 159 44 | (-) 7211 | -0.005554 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.012811 |
| 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | -0.008310 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.006711 |
| 4 1 3 1 | 4 34 1 2 | 152 89 | (+) 14584 | -0.008623 |
| 4 1 3 1 | 5 34 1 2 | 153 89 | (+) 14585 | 0.006643 |
| 4 1 3 1 | 7 34 1 2 | 155 89 | (-) 14587 | 0.008153 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.011284 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010900 |
| 4 3 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.006081 |
| 3 3 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.008153 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.006061 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.005939 |
| 4 1 1 3 | 9 10 1 1 | 9 119 | (-) 50217 | 0.008262 |
| 4 1 1 3 | 10 10 1 1 | 10 119 | (-) 50218 | -0.006863 |
| 4 1 1 3 | 11 10 1 1 | 11 119 | (-) 50219 | 0.006217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.005486
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= 0.624559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348544 9.484373
2 0.492647 13.405596
3 0.624555 16.995017
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.962508550322653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.1324 % / 0.7818 %
||T1||/||T2|| : 10.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.811103 |
| 2 1 | 2 3 | 64 | | -0.509370 |
| 2 1 | 3 3 | 65 | | 0.257680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023056 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032040 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024347 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6288 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1632 %
||T1||/||T2|| : 8.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.547411 |
| 2 1 | 2 3 | 64 | | 0.795969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028344 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.023999 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.030371 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031745 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.4532 % / 1.4281 %
||T1||/||T2|| : 7.2218
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 | 32 | | 0.786357 |
| 2 1 | 2 2 | 33 | | -0.508108 |
| 2 1 | 3 2 | 34 | | 0.270978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.006474 |
| 2 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.006323 |
| 2 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.007336 |
| 2 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.006424 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.025374 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.010886 |
| 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.013329 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.018350 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.007118 |
| 2 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.009325 |
| 2 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.014029 |
| 2 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008436 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.020619 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027109 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.013322 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.021867 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.020853 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.027023 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.009656 |
| 2 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.015142 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.006032 |
| 2 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007827 |
| 2 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.006057 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.007415 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.015407 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.015038 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (+) 7433 | -0.006266 |
| 2 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.008684 |
| 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.007799 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010564 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015155 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.011733 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.018213 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.011677 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.016474 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.005775 |
| 2 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.009382 |
| 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.007493 |
| 2 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.008679 |
| 2 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.008116 |
| 2 1 1 1 | 12 49 1 1 | 12 49 | (-) 7884 | 0.005865 |
| 2 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.008189 |
| 2 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.007271 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.007464 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.009855 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.009759 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.011284 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.010693 |
| 2 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.007189 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.007206 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.010913 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010900 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.008365 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.013532 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.008956 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.006061 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.008425 |
| 1 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.009374 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.009616 |
| 1 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.014483 |
| 1 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007954 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.009833 |
| 1 1 2 1 | 23 45 1 1 | 116 45 | (-) 7332 | -0.007799 |
| 1 1 2 1 | 21 47 1 1 | 114 47 | (-) 7658 | 0.007961 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (+) 7689 | -0.007338 |
| 1 1 2 1 | 52 47 1 1 | 145 47 | (-) 7689 | 0.010519 |
| 1 1 2 1 | 46 51 1 1 | 139 51 | (-) 8339 | -0.005999 |
| 1 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | 0.006081 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.007372 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | 0.005889 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.021496 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.018701 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.018007 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.025073 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (+) 7206 | 0.011031 |
| 4 1 3 1 | 6 44 1 1 | 154 44 | (-) 7206 | -0.014437 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (+) 7210 | -0.007239 |
| 4 1 3 1 | 10 44 1 1 | 158 44 | (-) 7210 | 0.007355 |
| 4 1 3 1 | 11 44 1 1 | 159 44 | (-) 7211 | -0.005554 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.012811 |
| 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | -0.008310 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.006711 |
| 4 1 3 1 | 4 34 1 2 | 152 89 | (+) 14584 | -0.008623 |
| 4 1 3 1 | 5 34 1 2 | 153 89 | (+) 14585 | 0.006643 |
| 4 1 3 1 | 7 34 1 2 | 155 89 | (-) 14587 | 0.008153 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.011284 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010900 |
| 4 3 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.006081 |
| 3 3 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.008153 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.006061 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.005939 |
| 4 1 1 3 | 9 10 1 1 | 9 119 | (-) 50217 | 0.008262 |
| 4 1 1 3 | 10 10 1 1 | 10 119 | (-) 50218 | -0.006863 |
| 4 1 1 3 | 11 10 1 1 | 11 119 | (-) 50219 | 0.006217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.005486
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= 0.492647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348677 9.487971
2 0.492794 13.409617
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= 0.492794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487969
2 0.492794 13.409617
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.094269590096800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1318 % / 0.7773 %
||T1||/||T2|| : 10.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.811123 |
| 2 1 | 2 3 | 64 | | -0.509401 |
| 2 1 | 3 3 | 65 | | 0.257653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022897 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031901 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024315 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6395 %
Double Excitation Contribution (+/-): 0.2064 % / 1.1541 %
||T1||/||T2|| : 8.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.547314 |
| 2 1 | 2 3 | 64 | | 0.796092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028171 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.023894 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.030200 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031540 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023328
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348813 9.491673
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348813 9.491672
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.238251426498124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.1311 % / 0.7728 %
||T1||/||T2|| : 10.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.811182 |
| 2 1 | 2 3 | 64 | | -0.509382 |
| 2 1 | 3 3 | 65 | | 0.257606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022744 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031766 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024282 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.658531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138349123 11.2610207991
2 0.5353322494 14.5671315194
3 0.6566841726 17.8692853242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.173229041970998
@@ 3 2 -112.051731704872452
@@ 3 3 -111.930379781747263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0403 %
Double Excitation Contribution : 5.9597 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.080031 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108666 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076370 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.062244 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4709 %
Double Excitation Contribution : 4.5291 %
||T1||/||T2|| : 4.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.204961 |
| 3 1 | 2 3 | 64 | | 0.928444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055980 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.057708 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.082768 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
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 | 32 | | 0.853841 |
| 3 1 | 2 2 | 33 | | -0.355915 |
| 3 1 | 3 2 | 34 | | 0.229680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.054075 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075041 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.053495 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.064579 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060070 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | 0.059686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
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= 0.656684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413837 11.261071
2 0.535334 14.567188
3 0.656682 17.869231
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.930381771275847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0403 %
Double Excitation Contribution : 5.9597 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.080031 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108666 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076370 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.062244 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4709 %
Double Excitation Contribution : 4.5291 %
||T1||/||T2|| : 4.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.204958 |
| 3 1 | 2 3 | 64 | | 0.928445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055980 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.057708 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.082768 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3203 %
Double Excitation Contribution : 6.6797 %
||T1||/||T2|| : 3.7378
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 | 32 | | 0.853841 |
| 3 1 | 2 2 | 33 | | -0.355915 |
| 3 1 | 3 2 | 34 | | 0.229679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.054075 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075041 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.053495 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.064579 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060070 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | 0.059686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
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= 0.535334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413988 11.265180
2 0.535500 14.571693
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= 0.535500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413988 11.265176
2 0.535500 14.571688
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.051564242904348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0817 %
Double Excitation Contribution : 5.9183 %
||T1||/||T2|| : 3.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079456 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.108201 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076278 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061937 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5021 %
Double Excitation Contribution : 4.4979 %
||T1||/||T2|| : 4.6079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.204933 |
| 3 1 | 2 3 | 64 | | 0.928594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055602 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.057466 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.082452 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269037
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414129 11.269034
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.172934567040002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1188 %
Double Excitation Contribution : 5.8812 %
||T1||/||T2|| : 4.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078953 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.107792 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.076197 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061662 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194030
Printed all double excitations greater than 0.048502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.625740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3485438575 9.4843608209
2 0.4926466689 13.4055977883
3 0.6245589181 16.9951126815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.238520096792442
@@ 3 2 -112.094417285368579
@@ 3 3 -111.962505036233011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.1324 % / 0.7818 %
||T1||/||T2|| : 10.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.811102 |
| 3 1 | 2 3 | 64 | | -0.509371 |
| 3 1 | 3 3 | 65 | | 0.257680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023056 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032040 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024347 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6288 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1632 %
||T1||/||T2|| : 8.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.547415 |
| 3 1 | 2 3 | 64 | | 0.795967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028344 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.030371 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.023999 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031745 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.4532 % / 1.4281 %
||T1||/||T2|| : 7.2218
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 | 32 | | 0.786357 |
| 3 1 | 2 2 | 33 | | -0.508108 |
| 3 1 | 3 2 | 34 | | 0.270978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.007336 |
| 3 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.006424 |
| 3 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.006474 |
| 3 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.006323 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.025374 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.010886 |
| 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.013329 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.018350 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.007118 |
| 3 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.009325 |
| 3 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.014029 |
| 3 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008436 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021496 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.018701 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.018007 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.025073 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.011031 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.014437 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | -0.007239 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007355 |
| 3 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005554 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015155 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.018213 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.016474 |
| 3 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.009382 |
| 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.007493 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.007415 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.015407 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.015038 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.006266 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.008684 |
| 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.007799 |
| 3 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.008679 |
| 3 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.008116 |
| 3 1 1 1 | 12 49 2 1 | 43 49 | (-) 7915 | -0.005865 |
| 3 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.008189 |
| 3 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.007271 |
| 3 1 1 1 | 6 52 1 1 | 6 52 | (-) 8370 | -0.005999 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.007464 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.009855 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.009759 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.011284 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.010693 |
| 3 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.007189 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.007206 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.010913 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010900 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.008365 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.013532 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.008956 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.006061 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.008425 |
| 4 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.009374 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.009616 |
| 4 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.014483 |
| 4 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007954 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.009833 |
| 4 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | -0.006081 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.007372 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | 0.005889 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027109 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.021867 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.027023 |
| 1 1 3 1 | 45 44 1 1 | 154 44 | (-) 7206 | -0.015142 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.006032 |
| 1 1 3 1 | 49 44 1 1 | 158 44 | (-) 7210 | 0.007827 |
| 1 1 3 1 | 50 44 1 1 | 159 44 | (-) 7211 | -0.006057 |
| 1 1 3 1 | 7 45 1 1 | 116 45 | (-) 7332 | -0.007799 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.012811 |
| 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | -0.008310 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.006711 |
| 1 1 3 1 | 5 47 1 1 | 114 47 | (-) 7658 | 0.010519 |
| 1 1 3 1 | 36 47 1 1 | 145 47 | (-) 7689 | 0.007961 |
| 1 1 3 1 | 43 34 1 2 | 152 89 | (+) 14584 | -0.008623 |
| 1 1 3 1 | 44 34 1 2 | 153 89 | (+) 14585 | 0.006643 |
| 1 1 3 1 | 46 34 1 2 | 155 89 | (-) 14587 | -0.008153 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.011284 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010900 |
| 4 2 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.006081 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010564 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.011733 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.011677 |
| 4 2 1 1 | 9 12 3 3 | 41 74 | (+) 45299 | 0.005775 |
| 3 2 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.008153 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.006061 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.020619 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.005939 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.013322 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (-) 45133 | 0.008262 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.020853 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (-) 45134 | -0.006863 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (+) 45135 | -0.009656 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (-) 45135 | -0.006217 |
| 2 2 3 1 | 14 13 1 3 | 93 75 | (+) 45461 | 0.007338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.005486
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= 0.624559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348544 9.484373
2 0.492647 13.405596
3 0.624555 16.995017
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.962508550322625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.1324 % / 0.7818 %
||T1||/||T2|| : 10.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.811103 |
| 3 1 | 2 3 | 64 | | -0.509370 |
| 3 1 | 3 3 | 65 | | 0.257680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023056 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032040 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024347 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6288 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1632 %
||T1||/||T2|| : 8.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.547411 |
| 3 1 | 2 3 | 64 | | 0.795969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028344 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.030371 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.023999 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031745 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.4532 % / 1.4281 %
||T1||/||T2|| : 7.2218
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 | 32 | | 0.786357 |
| 3 1 | 2 2 | 33 | | -0.508108 |
| 3 1 | 3 2 | 34 | | 0.270978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 167 | -0.007336 |
| 3 1 1 1 | 6 2 1 1 | 6 2 | (-) 170 | -0.006424 |
| 3 1 1 1 | 3 2 2 1 | 34 2 | (-) 198 | -0.006474 |
| 3 1 1 1 | 6 2 2 1 | 37 2 | (-) 201 | -0.006323 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.025374 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.010886 |
| 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | -0.013329 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.018350 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.007118 |
| 3 1 1 1 | 19 44 2 1 | 50 44 | (-) 7102 | -0.009325 |
| 3 1 1 1 | 22 44 2 1 | 53 44 | (-) 7105 | 0.014029 |
| 3 1 1 1 | 26 44 2 1 | 57 44 | (-) 7109 | 0.008436 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021496 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.018701 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.018007 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.025073 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (+) 7237 | -0.011031 |
| 3 1 1 1 | 21 45 1 1 | 21 45 | (-) 7237 | 0.014437 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (+) 7241 | -0.007239 |
| 3 1 1 1 | 25 45 1 1 | 25 45 | (-) 7241 | 0.007355 |
| 3 1 1 1 | 26 45 1 1 | 26 45 | (-) 7242 | -0.005554 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015155 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.018213 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.016474 |
| 3 1 1 1 | 22 46 2 1 | 53 46 | (-) 7433 | 0.009382 |
| 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.007493 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.007415 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.015407 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.015038 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (+) 7464 | 0.006266 |
| 3 1 1 1 | 22 46 3 1 | 84 46 | (-) 7464 | -0.008684 |
| 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.007799 |
| 3 1 1 1 | 27 47 2 1 | 58 47 | (-) 7602 | -0.008679 |
| 3 1 1 1 | 28 47 2 1 | 59 47 | (-) 7603 | 0.008116 |
| 3 1 1 1 | 12 49 2 1 | 43 49 | (-) 7915 | -0.005865 |
| 3 1 1 1 | 21 50 1 1 | 21 50 | (-) 8057 | -0.008189 |
| 3 1 1 1 | 26 50 1 1 | 26 50 | (-) 8062 | -0.007271 |
| 3 1 1 1 | 6 52 1 1 | 6 52 | (-) 8370 | -0.005999 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.007464 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.009855 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.009759 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.011284 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.010693 |
| 3 1 1 1 | 1 32 2 2 | 32 87 | (+) 14136 | -0.007189 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.007206 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.010913 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010900 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.008365 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.013532 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.008956 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.006061 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.008425 |
| 4 1 2 1 | 9 44 1 1 | 102 44 | (-) 7154 | -0.009374 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.009616 |
| 4 1 2 1 | 11 45 1 1 | 104 45 | (-) 7320 | 0.014483 |
| 4 1 2 1 | 15 45 1 1 | 108 45 | (-) 7324 | 0.007954 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.009833 |
| 4 1 2 1 | 6 33 1 2 | 99 88 | (-) 14367 | -0.006081 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.007372 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | 0.005889 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027109 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.021867 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.027023 |
| 1 1 3 1 | 45 44 1 1 | 154 44 | (-) 7206 | -0.015142 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.006032 |
| 1 1 3 1 | 49 44 1 1 | 158 44 | (-) 7210 | 0.007827 |
| 1 1 3 1 | 50 44 1 1 | 159 44 | (-) 7211 | -0.006057 |
| 1 1 3 1 | 7 45 1 1 | 116 45 | (-) 7332 | -0.007799 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.012811 |
| 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | -0.008310 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.006711 |
| 1 1 3 1 | 5 47 1 1 | 114 47 | (-) 7658 | 0.010519 |
| 1 1 3 1 | 36 47 1 1 | 145 47 | (-) 7689 | 0.007961 |
| 1 1 3 1 | 43 34 1 2 | 152 89 | (+) 14584 | -0.008623 |
| 1 1 3 1 | 44 34 1 2 | 153 89 | (+) 14585 | 0.006643 |
| 1 1 3 1 | 46 34 1 2 | 155 89 | (-) 14587 | -0.008153 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | 0.011284 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010900 |
| 4 2 1 1 | 14 28 3 1 | 46 28 | (-) 40244 | 0.006081 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010564 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.011733 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.011677 |
| 4 2 1 1 | 9 12 3 3 | 41 74 | (+) 45299 | 0.005775 |
| 3 2 2 1 | 1 25 1 1 | 49 25 | (-) 39917 | 0.008153 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | -0.006061 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.020619 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.005939 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.013322 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (-) 45133 | 0.008262 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.020853 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (-) 45134 | -0.006863 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (+) 45135 | -0.009656 |
| 2 2 3 1 | 18 10 1 3 | 97 72 | (-) 45135 | -0.006217 |
| 2 2 3 1 | 14 13 1 3 | 93 75 | (+) 45461 | 0.007338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.005486
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= 0.492647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348677 9.487971
2 0.492794 13.409617
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= 0.492794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487969
2 0.492794 13.409617
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.094269590097042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.1318 % / 0.7773 %
||T1||/||T2|| : 10.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.811123 |
| 3 1 | 2 3 | 64 | | -0.509401 |
| 3 1 | 3 3 | 65 | | 0.257653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022897 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031901 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024315 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6395 %
Double Excitation Contribution (+/-): 0.2064 % / 1.1541 %
||T1||/||T2|| : 8.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.547314 |
| 3 1 | 2 3 | 64 | | 0.796092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.028171 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.030200 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.023894 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031540 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023328
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348813 9.491673
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348813 9.491672
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.238251426498095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.1311 % / 0.7728 %
||T1||/||T2|| : 10.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.811182 |
| 3 1 | 2 3 | 64 | | -0.509382 |
| 3 1 | 3 3 | 65 | | 0.257606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022744 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031766 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.024282 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.724119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6878525354 18.7174196208
2 0.6898835599 18.7726866085
3 0.7201921125 19.5974242780
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.899211418900705
@@ 4 2 -111.897180394410697
@@ 4 3 -111.866871841818266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8676 %
Double Excitation Contribution : 9.1324 %
||T1||/||T2|| : 3.1544
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 | 80 | | 0.555572 |
| 2 3 | 2 1 | 81 | | -0.315792 |
| 3 2 | 1 1 | 49 | | 0.555572 |
| 3 2 | 2 1 | 50 | | -0.315792 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.106186 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.099226 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.099226 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.073017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.190649
Printed all double excitations greater than 0.060440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4911 %
Double Excitation Contribution : 4.5089 %
||T1||/||T2|| : 4.6020
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 | 80 | | 0.573308 |
| 2 3 | 2 1 | 81 | | -0.329305 |
| 3 2 | 1 1 | 49 | | -0.573308 |
| 3 2 | 2 1 | 50 | | 0.329305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.009357 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008632 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009357 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.030856 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.020941 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.011128 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.030856 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008632 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.020941 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.011128 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011218 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.009971 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.019788 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.009191 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017702 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.010107 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.012954 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.011218 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.019788 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.009191 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017702 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010107 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.012954 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.019788 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017702 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.012954 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.011218 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.009191 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010107 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.009971 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.019788 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017702 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.012954 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011218 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.009191 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.010107 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.008770 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.033031 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.014660 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.013693 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.013535 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.021382 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016986 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | -0.008698 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.010001 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.010295 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009505 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009146 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009156 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008770 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.033031 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.014660 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.013693 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.013535 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.021382 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.016986 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008698 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.013693 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.010295 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.019514 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016153 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.008815 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.013359 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.032437 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032886 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | -0.010368 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014881 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.016227 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.012013 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019024 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.008850 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019514 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016153 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.008815 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.013359 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032437 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.009413 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028727 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.010494 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.011230 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.013693 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.010295 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.032437 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.009413 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028727 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.010494 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.011230 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.014386 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.012013 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.014762 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | 0.009350 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.032437 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032886 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.010368 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014881 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.010001 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.010295 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009505 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009146 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009156 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.014386 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012013 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.014762 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.009350 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.016227 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.012013 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019024 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.008850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.008494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4013 %
Double Excitation Contribution : 7.5987 %
||T1||/||T2|| : 3.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.936943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095392 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.071644 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.071644 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.064930 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076900 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086847 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.069069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055132
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= 0.720192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687861 18.717640
2 0.689884 18.772708
3 0.720197 19.597564
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.866866723099790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8705 %
Double Excitation Contribution : 9.1295 %
||T1||/||T2|| : 3.1549
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 | 80 | | 0.555597 |
| 2 3 | 2 1 | 81 | | -0.315795 |
| 3 2 | 1 1 | 49 | | 0.555597 |
| 3 2 | 2 1 | 50 | | -0.315795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.106160 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.099210 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.099210 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.073001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4911 %
Double Excitation Contribution : 4.5089 %
||T1||/||T2|| : 4.6020
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 | 80 | | 0.573308 |
| 2 3 | 2 1 | 81 | | -0.329305 |
| 3 2 | 1 1 | 49 | | -0.573308 |
| 3 2 | 2 1 | 50 | | 0.329305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.009357 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008632 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009357 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.030856 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.020941 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.011128 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.030856 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008632 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.020941 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.011128 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011218 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.009971 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.019788 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.009191 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017702 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.010107 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.012954 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.011218 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.019788 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.009191 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017702 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010107 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.012954 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.019788 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017702 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.012954 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.011218 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.009191 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010107 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.009971 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.019788 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017702 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.012954 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011218 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.009191 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.010107 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.008770 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.033031 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.014660 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.013693 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.013535 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.021382 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016986 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | -0.008698 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.010001 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.010295 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009505 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009146 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009156 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008770 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.033031 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.014660 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.013693 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.013535 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.021382 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.016986 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008698 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.013693 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.010295 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.019514 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016153 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.008815 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.013359 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.032437 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032886 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | -0.010368 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014881 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.016227 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.012013 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019024 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.008850 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019514 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016153 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.008815 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.013359 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032437 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.009413 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028727 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.010494 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.011230 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.013693 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.010295 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.032437 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.009413 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028727 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.010494 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.011230 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.014386 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.012013 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.014762 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | 0.009350 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.032437 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032886 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.010368 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014881 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.010001 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.010295 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009505 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009146 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009156 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.014386 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012013 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.014762 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.009350 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.016227 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.012013 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019024 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.008850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.008494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4000 %
Double Excitation Contribution : 7.6000 %
||T1||/||T2|| : 3.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.936970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095411 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.071661 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.071661 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.064943 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076902 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086849 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.069070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192250
Printed all double excitations greater than 0.055136
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= 0.689884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687921 18.719271
2 0.689910 18.773404
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.897154018393650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9062 %
Double Excitation Contribution : 9.0938 %
||T1||/||T2|| : 3.1617
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 | 80 | | 0.555720 |
| 2 3 | 2 1 | 81 | | -0.315855 |
| 3 2 | 1 1 | 49 | | 0.555720 |
| 3 2 | 2 1 | 50 | | -0.315855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105720 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098927 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098927 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.072852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.190690
Printed all double excitations greater than 0.060312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5012 %
Double Excitation Contribution : 4.4988 %
||T1||/||T2|| : 4.6074
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 | 80 | | 0.573356 |
| 2 3 | 2 1 | 81 | | -0.329308 |
| 3 2 | 1 1 | 49 | | -0.573356 |
| 3 2 | 2 1 | 50 | | 0.329308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.009347 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008629 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009347 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.030804 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.020905 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.011118 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.030804 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008629 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.020905 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.011118 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011214 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.009955 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.019761 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.009187 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017683 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.010103 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.012945 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.011214 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.019761 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | 0.009187 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017683 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010103 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.012945 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.019761 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017683 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.012945 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.011214 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | -0.009187 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010103 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.009955 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.019761 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017683 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.012945 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011214 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.009187 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.010103 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.008767 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.032939 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.014628 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.013676 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.013516 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.021353 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016973 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | -0.008698 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.009989 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.010286 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009496 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009135 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009151 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.008767 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.032939 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.014628 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.013676 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.013516 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.021353 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.016973 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008698 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.013676 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.010286 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.019454 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016113 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.008805 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.013348 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.032362 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032847 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | -0.010361 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014878 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.016199 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.012000 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019006 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.008846 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019454 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016113 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.008805 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.013348 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032362 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.009405 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028688 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.010486 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.011228 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.013676 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.010286 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.032362 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.009405 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028688 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.010486 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.011228 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.014359 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.012000 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.014747 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | 0.009340 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.032362 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032847 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.010361 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014878 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.009989 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.010286 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009496 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009135 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009151 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.014359 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012000 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.014747 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | -0.009340 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.016199 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.012000 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019006 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.008846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.008484
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687923 18.719348
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.899140559355885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9062 %
Double Excitation Contribution : 9.0938 %
||T1||/||T2|| : 3.1617
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 | 80 | | 0.555720 |
| 2 3 | 2 1 | 81 | | -0.315855 |
| 3 2 | 1 1 | 49 | | 0.555720 |
| 3 2 | 2 1 | 50 | | -0.315855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105720 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098927 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098927 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.072852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.190690
Printed all double excitations greater than 0.060312
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.715210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6608678804 17.9831298057
2 0.6819750172 18.5574842133
3 0.7129664977 19.4008052981
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.926196073907349
@@ 4 2 -111.905088937157132
@@ 4 3 -111.874097456596118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8792 %
Double Excitation Contribution (+/-): 0.2498 % / 0.8710 %
||T1||/||T2|| : 9.3928
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 | 80 | | 0.521359 |
| 2 3 | 2 1 | 81 | | -0.341331 |
| 2 3 | 3 1 | 82 | | 0.198879 |
| 3 2 | 1 1 | 49 | | 0.521359 |
| 3 2 | 2 1 | 50 | | -0.341331 |
| 3 2 | 3 1 | 51 | | 0.198879 |
| 4 1 | 1 3 | 33 | | -0.332213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.008359 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.006489 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.008359 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.006489 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004385 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005925 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005610 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | -0.004992 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005089 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004425 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.007074 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004425 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.007074 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005089 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005925 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005610 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | -0.004992 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004385 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.009262 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013059 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.006131 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009661 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.005772 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010041 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013888 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.007189 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006655 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006257 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006786 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006307 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.006518 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008971 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006029 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007485 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004350 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005117 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005050 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004935 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004991 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.004689 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004539 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010041 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013888 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007189 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006655 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006257 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006786 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006307 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.006518 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008971 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006029 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007485 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.010139 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.005327 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007804 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008496 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005432 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007018 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004578 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005854 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014171 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015100 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005139 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006737 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.008000 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004553 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009075 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007804 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008496 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005432 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007018 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004578 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005854 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011081 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011488 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004867 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.010139 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.005327 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011081 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008862 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011488 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005150 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004867 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006084 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005640 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007524 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014171 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015100 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.005139 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006737 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004350 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005117 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005050 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004935 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004991 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | -0.004689 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004539 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006084 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005640 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007524 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008862 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.008000 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004553 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009075 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4459 %
Double Excitation Contribution (+/-): 0.3079 % / 2.2463 %
||T1||/||T2|| : 6.1767
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 | 80 | | -0.573025 |
| 2 3 | 2 1 | 81 | | 0.340830 |
| 3 2 | 1 1 | 49 | | 0.573025 |
| 3 2 | 2 1 | 50 | | -0.340830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050794 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.048341 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.048341 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.036430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5579 %
Double Excitation Contribution (+/-): 0.1727 % / 1.2694 %
||T1||/||T2|| : 8.2670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.932613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.030747 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.040747 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.029244 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.025460 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024017
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= 0.712966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660866 17.983077
2 0.681974 18.557448
3 0.712966 19.400801
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.874097622541768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8792 %
Double Excitation Contribution (+/-): 0.2498 % / 0.8710 %
||T1||/||T2|| : 9.3927
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 | 80 | | 0.521361 |
| 2 3 | 2 1 | 81 | | -0.341332 |
| 2 3 | 3 1 | 82 | | 0.198879 |
| 3 2 | 1 1 | 49 | | 0.521361 |
| 3 2 | 2 1 | 50 | | -0.341332 |
| 3 2 | 3 1 | 51 | | 0.198879 |
| 4 1 | 1 3 | 33 | | -0.332201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.008359 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.006490 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.008359 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.006490 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004385 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005925 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005610 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | -0.004992 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005089 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004425 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.007074 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004425 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.007074 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005089 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005925 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005610 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | -0.004992 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004385 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.009262 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013059 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.006131 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009660 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.005771 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010041 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013888 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.007189 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006655 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006257 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006786 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006307 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.006518 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008971 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006029 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007485 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004350 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005117 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005050 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004935 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004991 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.004689 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004539 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010041 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013888 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007189 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006655 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006257 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006786 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006307 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.006518 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008971 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006029 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007485 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.010139 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.005327 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007804 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008496 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005432 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007018 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004578 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005854 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014171 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015100 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005139 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006737 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.008000 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004553 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009076 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007804 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008496 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005432 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007018 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004578 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005854 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011081 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011488 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004867 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.010139 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.005327 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011081 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008862 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011488 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005150 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004867 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006084 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005640 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007524 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014171 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015100 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.005139 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006737 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004350 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005117 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005050 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004935 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004991 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | -0.004689 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004539 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006084 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005640 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007524 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008862 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.008000 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004553 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009076 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4459 %
Double Excitation Contribution (+/-): 0.3079 % / 2.2463 %
||T1||/||T2|| : 6.1767
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 | 80 | | -0.573025 |
| 2 3 | 2 1 | 81 | | 0.340830 |
| 3 2 | 1 1 | 49 | | 0.573025 |
| 3 2 | 2 1 | 50 | | -0.340830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050794 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.048341 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.048341 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.036430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5579 %
Double Excitation Contribution (+/-): 0.1727 % / 1.2694 %
||T1||/||T2|| : 8.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.932618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.030747 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.040748 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.029244 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.025460 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024017
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= 0.681974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660881 17.983493
2 0.682036 18.559146
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.905027881411513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8812 %
Double Excitation Contribution (+/-): 0.2492 % / 0.8695 %
||T1||/||T2|| : 9.4013
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 | 80 | | 0.521389 |
| 2 3 | 2 1 | 81 | | -0.341327 |
| 3 2 | 1 1 | 49 | | 0.521389 |
| 3 2 | 2 1 | 50 | | -0.341327 |
| 4 1 | 1 3 | 33 | | -0.332187 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.008351 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.006482 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.008351 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.006482 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004384 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005920 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005607 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | -0.004990 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005086 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004421 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.007067 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004421 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.007067 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005086 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005920 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005607 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | -0.004990 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004384 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.009253 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013051 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.006128 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009659 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.005771 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010017 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013859 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.007178 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006646 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006252 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006779 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006300 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.006510 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008961 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006024 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007480 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004345 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005112 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005048 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004931 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004988 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.004685 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004537 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010017 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013859 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007178 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006646 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006252 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006779 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006300 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.006510 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008961 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006024 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007480 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.010131 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.005325 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007783 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008476 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005418 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007004 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004572 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005848 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014144 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015084 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005137 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006734 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007990 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004550 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009069 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007783 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008476 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005418 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007004 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004572 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005848 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011058 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011474 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004865 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.010131 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.005325 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011058 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008847 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011474 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005143 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004865 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006075 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005635 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007518 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014144 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015084 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.005137 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006734 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004345 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005112 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005048 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004931 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004988 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | -0.004685 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004537 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006075 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005635 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007518 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008847 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007990 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004550 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009069 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4569 %
Double Excitation Contribution (+/-): 0.3070 % / 2.2361 %
||T1||/||T2|| : 6.1904
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 | 80 | | -0.573087 |
| 2 3 | 2 1 | 81 | | 0.340815 |
| 3 2 | 1 1 | 49 | | 0.573087 |
| 3 2 | 2 1 | 50 | | -0.340815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050562 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.048187 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.048187 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.036328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031894
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660893 17.983809
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.926171127823707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8829 %
Double Excitation Contribution (+/-): 0.2488 % / 0.8683 %
||T1||/||T2|| : 9.4085
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 | 80 | | 0.521400 |
| 2 3 | 2 1 | 81 | | -0.341329 |
| 3 2 | 1 1 | 49 | | 0.521400 |
| 3 2 | 2 1 | 50 | | -0.341329 |
| 4 1 | 1 3 | 33 | | -0.332182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.008341 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.006472 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.008341 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.006472 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004383 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005916 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005603 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | -0.004987 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005085 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.004417 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.007061 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.004417 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.007061 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005085 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005916 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005603 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | -0.004987 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004383 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.009242 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013042 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.006125 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009656 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | -0.005771 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.009993 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013830 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.007167 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006636 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006246 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006772 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006294 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.006503 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.008953 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006021 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007476 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004341 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005106 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005045 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004928 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004984 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.004682 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004535 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.009993 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013830 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007167 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006636 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006246 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006772 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006294 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.006503 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.008953 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006021 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007476 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.010123 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.005322 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007764 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008459 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005408 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006992 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004569 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.005845 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014123 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015073 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005135 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006733 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007980 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.004546 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009063 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007764 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008459 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005408 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006992 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004569 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005845 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011038 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011464 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004865 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.010123 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.005322 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011038 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008839 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011464 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005140 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004865 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006067 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005630 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007512 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014123 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015073 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.005135 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006733 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004341 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005106 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005045 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004928 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004984 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | -0.004682 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004535 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006067 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005630 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007512 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008839 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007980 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.004546 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009063 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004228
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.2256471792
Total MP2 energy: -112.5671965565
Total CC2 energy: -112.5690312221
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4479279 | 12.18874 | 98308.816 | 96.55 |
| ^1A1 | 2 | 0.4930466 | 13.41648 | 108211.214 | 97.47 |
| ^1A1 | 3 | 0.6330018 | 17.22486 | 138927.837 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4176584 | 11.36506 | 91665.426 | 99.32 |
| ^3A1 | 2 | 0.4558541 | 12.40442 | 100048.411 | 99.20 |
| ^3A1 | 3 | 0.6172808 | 16.79707 | 135477.485 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4197203 | 11.42117 | 92117.954 | 96.51 |
| ^1B1 | 2 | 0.5388981 | 14.66416 | 118274.469 | 97.31 |
| ^1B1 | 3 | 0.6530513 | 17.77043 | 143328.193 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3507406 | 9.54414 | 76978.671 | 99.45 |
| ^3B1 | 2 | 0.4970451 | 13.52529 | 109088.791 | 99.19 |
| ^3B1 | 3 | 0.6226551 | 16.94331 | 136657.008 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4197203 | 11.42117 | 92117.954 | 96.51 |
| ^1B2 | 2 | 0.5388981 | 14.66416 | 118274.469 | 97.31 |
| ^1B2 | 3 | 0.6530513 | 17.77043 | 143328.193 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3507406 | 9.54414 | 76978.671 | 99.45 |
| ^3B2 | 2 | 0.4970451 | 13.52529 | 109088.791 | 99.19 |
| ^3B2 | 3 | 0.6226551 | 16.94331 | 136657.008 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6956335 | 18.92915 | 152673.909 | 97.09 |
| ^1A2 | 2 | 0.7005719 | 19.06353 | 153757.752 | 96.76 |
| ^1A2 | 3 | 0.7315597 | 19.90675 | 160558.798 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6652845 | 18.10331 | 146013.074 | 99.22 |
| ^3A2 | 2 | 0.6953875 | 18.92246 | 152619.914 | 98.94 |
| ^3A2 | 3 | 0.7210551 | 19.62091 | 158253.303 | 99.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.1211032929
2 ^1A1 -112.0759846482
3 ^1A1 -111.9360294132
1 ^3A1 -112.1513728085
2 ^3A1 -112.1131771165
3 ^3A1 -111.9517503752
1 ^1B1 -112.1493109350
2 ^1B1 -112.0301330836
3 ^1B1 -111.9159799160
1 ^3B1 -112.2182905853
2 ^3B1 -112.0719861131
3 ^3B1 -111.9463760749
1 ^1B2 -112.1493109350
2 ^1B2 -112.0301330836
3 ^1B2 -111.9159799160
1 ^3B2 -112.2182905853
2 ^3B2 -112.0719861131
3 ^3B2 -111.9463760749
1 ^1A2 -111.8733977035
2 ^1A2 -111.8684593498
3 ^1A2 -111.8374715029
1 ^3A2 -111.9037466988
2 ^3A2 -111.8736437214
3 ^3A2 -111.8479761137
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.5690312221
Total CCSD energy: -112.5756817465
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4467341 | 12.15625 | 98046.804 | 95.34 |
| ^1A1 | 2 | 0.4896688 | 13.32457 | 107469.887 | 96.11 |
| ^1A1 | 3 | 0.6318875 | 17.19453 | 138683.267 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4169773 | 11.34653 | 91515.939 | 99.10 |
| ^3A1 | 2 | 0.4548738 | 12.37774 | 99833.250 | 98.96 |
| ^3A1 | 3 | 0.6166943 | 16.78110 | 135348.747 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4163635 | 11.32983 | 91381.228 | 95.01 |
| ^1B1 | 2 | 0.5375292 | 14.62691 | 117974.022 | 96.26 |
| ^1B1 | 3 | 0.6585311 | 17.91954 | 144530.870 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3496445 | 9.51431 | 76738.103 | 99.23 |
| ^3B1 | 2 | 0.4945996 | 13.45874 | 108552.061 | 98.87 |
| ^3B1 | 3 | 0.6257398 | 17.02725 | 137334.003 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4163635 | 11.32983 | 91381.228 | 95.01 |
| ^1B2 | 2 | 0.5375292 | 14.62691 | 117974.022 | 96.26 |
| ^1B2 | 3 | 0.6585311 | 17.91954 | 144530.870 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3496445 | 9.51431 | 76738.103 | 99.23 |
| ^3B2 | 2 | 0.4945996 | 13.45874 | 108552.061 | 98.87 |
| ^3B2 | 3 | 0.6257398 | 17.02725 | 137334.003 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6924956 | 18.84376 | 151985.206 | 96.36 |
| ^1A2 | 2 | 0.6926459 | 18.84785 | 152018.193 | 93.71 |
| ^1A2 | 3 | 0.7241194 | 19.70429 | 158925.838 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6619957 | 18.01382 | 145291.259 | 99.09 |
| ^3A2 | 2 | 0.6865472 | 18.68190 | 150679.698 | 98.22 |
| ^3A2 | 3 | 0.7152098 | 19.46185 | 156970.410 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.1289476315
2 ^1A1 -112.0860129092
3 ^1A1 -111.9437942817
1 ^3A1 -112.1587044444
2 ^3A1 -112.1208079849
3 ^3A1 -111.9589874715
1 ^1B1 -112.1593182341
2 ^1B1 -112.0381525475
3 ^1B1 -111.9171506409
1 ^3B1 -112.2260372200
2 ^3B1 -112.0810821616
3 ^3B1 -111.9499419824
1 ^1B2 -112.1593182341
2 ^1B2 -112.0381525475
3 ^1B2 -111.9171506409
1 ^3B2 -112.2260372200
2 ^3B2 -112.0810821616
3 ^3B2 -111.9499419824
1 ^1A2 -111.8831861871
2 ^1A2 -111.8830358904
3 ^1A2 -111.8515623430
1 ^3A2 -111.9136860558
2 ^3A2 -111.8891345199
3 ^3A2 -111.8604719251
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.5756817465
Total CC3 energy: -112.5870639543
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4437784 | 12.07582 | 97398.101 | 94.31 |
| ^1A1 | 2 | 0.4872578 | 13.25896 | 106940.716 | 95.52 |
| ^1A1 | 3 | 0.6288120 | 17.11084 | 138008.276 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4149398 | 11.29109 | 91068.751 | 98.91 |
| ^3A1 | 2 | 0.4532348 | 12.33315 | 99473.540 | 98.76 |
| ^3A1 | 3 | 0.6140966 | 16.71042 | 134778.634 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4141294 | 11.26903 | 90890.894 | 94.12 |
| ^1B1 | 2 | 0.5354997 | 14.57169 | 117528.601 | 95.50 |
| ^1B1 | 3 | 0.6566822 | 17.86923 | 144125.079 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3488125 | 9.49167 | 76555.500 | 99.10 |
| ^3B1 | 2 | 0.4927944 | 13.40962 | 108155.860 | 98.64 |
| ^3B1 | 3 | 0.6245554 | 16.99502 | 137074.066 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4141294 | 11.26903 | 90890.894 | 94.12 |
| ^1B2 | 2 | 0.5354997 | 14.57169 | 117528.601 | 95.50 |
| ^1B2 | 3 | 0.6566822 | 17.86923 | 144125.079 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3488125 | 9.49167 | 76555.500 | 99.10 |
| ^3B2 | 2 | 0.4927944 | 13.40962 | 108155.860 | 98.64 |
| ^3B2 | 3 | 0.6245554 | 16.99502 | 137074.066 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6879234 | 18.71935 | 150981.732 | 90.91 |
| ^1A2 | 2 | 0.6899099 | 18.77340 | 151417.727 | 95.50 |
| ^1A2 | 3 | 0.7201972 | 19.59756 | 158065.020 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6608928 | 17.98381 | 145049.208 | 98.88 |
| ^3A2 | 2 | 0.6820361 | 18.55915 | 149689.614 | 97.46 |
| ^3A2 | 3 | 0.7129663 | 19.40080 | 156478.021 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.1432855490
2 ^1A1 -112.0998061953
3 ^1A1 -111.9582519769
1 ^3A1 -112.1721241906
2 ^3A1 -112.1338291550
3 ^3A1 -111.9729673093
1 ^1B1 -112.1729345670
2 ^1B1 -112.0515642429
3 ^1B1 -111.9303817713
1 ^3B1 -112.2382514265
2 ^3B1 -112.0942695901
3 ^3B1 -111.9625085503
1 ^1B2 -112.1729345670
2 ^1B2 -112.0515642429
3 ^1B2 -111.9303817713
1 ^3B2 -112.2382514265
2 ^3B2 -112.0942695901
3 ^3B2 -111.9625085503
1 ^1A2 -111.8991405594
2 ^1A2 -111.8971540184
3 ^1A2 -111.8668667231
1 ^3A2 -111.9261711278
2 ^3A2 -111.9050278814
3 ^3A2 -111.8740976225
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 41356.112 10385.204
Date and time (Linux) : Wed Jan 22 18:08:17 2020
Host name : nazare081.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 29 minutes 27 seconds
Total wall time used in DALTON: 2 hours 53 minutes 8 seconds
Date and time (Linux) : Wed Jan 22 18:08:17 2020
Host name : nazare081.cluster
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