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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 13:42:38 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.21071248 Isotope 1
5 : 0.00000000 0.00000000 -2.08928752 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0892875224
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.255647 0.000000 1.000000 0.000000
IC 21.255647 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23776.22 MHz ( 0.793089 cm-1)
@ Nuclear repulsion energy : 13.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F 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 0.44997469 1.14372150 3.81504427
Time used in DERHAM is 0.12 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 4.28 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 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
-26.383225 -7.696234 -1.637940 -0.790072 -0.437012
-0.240617
Huckel EWMO eigenvalues for symmetry : 2
-0.743116 -0.296784
Huckel EWMO eigenvalues for symmetry : 3
-0.743116 -0.296784
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:42:40 2020
Host name : nazare040.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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -123.959328447 1.67D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.987721
@ MULPOP B 0.70; F -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.041516641 8.08D-01 -8.22D-02 5 1 1 0
Virial theorem: -V/T = 2.014113
@ MULPOP B 0.45; F -0.45;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.064477825 1.52D-01 -2.30D-02 5 1 1 0
Virial theorem: -V/T = 2.001716
@ MULPOP B 0.51; F -0.51;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.066642305 4.86D-02 -2.16D-03 5 1 1 0
Virial theorem: -V/T = 2.003237
@ MULPOP B 0.50; F -0.50;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.067189202 2.14D-02 -5.47D-04 5 1 1 0
Virial theorem: -V/T = 2.003253
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -124.067319778 4.48D-03 -1.31D-04 5 1 1 0
Virial theorem: -V/T = 2.003235
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -124.067324260 7.34D-04 -4.48D-06 5 1 1 0
Virial theorem: -V/T = 2.003241
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 8 -124.067324346 1.22D-04 -8.56D-08 5 1 1 0
Virial theorem: -V/T = 2.003242
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 9 -124.067324347 1.79D-05 -1.13D-09 5 1 1 0
Virial theorem: -V/T = 2.003240
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 10 -124.067324347 3.26D-06 -2.15D-11 5 1 1 0
Virial theorem: -V/T = 2.003241
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 11 -124.067324347 8.59D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.067324347011 8.59D-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 -26.25376123 -7.81193634 -1.50114273 -0.67172690 -0.46394163
0.11007852 0.11880993 0.26806901 0.35823482 0.41356856
0.48496590 0.64328005 0.70404337 1.03810449 1.05572692
1.12226208 1.16755030 1.21323938 1.53503468 1.72089865
1.76998974 2.12950423 2.30350939 2.36941284 2.44651388
2 B1 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884
0.74227661 1.06884137 1.18478613 1.33047902 1.49064848
2.17766498 2.30418775 2.43068510 3.35109846 3.63364399
3.87603927 3.99194889 4.05537459 4.60382344 4.87241272
5.29668355
3 B2 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884
0.74227661 1.06884137 1.18478613 1.33047902 1.49064848
2.17766498 2.30418775 2.43068510 3.35109846 3.63364399
3.87603927 3.99194889 4.05537459 4.60382344 4.87241272
5.29668355
4 A2 0.35823482 1.05572692 1.16755030 1.76998974 2.36941284
3.34229367 3.36437722 3.91162924 4.79712591 4.98797231
5.45998460 12.02685582 12.03376397 15.04796221 15.35833561
31.46415564
E(LUMO) : 0.02464451 au (symmetry 2)
- E(HOMO) : -0.46394163 au (symmetry 1)
------------------------------------------
gap : 0.48858613 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.541 0.927
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.067324347011
@ Nuclear repulsion: 13.636363636364
@ Electronic energy: -137.703687983375
@ Final gradient norm: 0.000000858816
Date and time (Linux) : Wed Jan 22 13:42:41 2020
Host name : nazare040.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 B :s -0.0000 0.9981 -0.0037 0.0007 -0.0053 0.0942 0.1241
2 B :s -0.0001 -0.0110 0.0752 -0.6153 -0.8163 0.7967 0.6790
3 B :s -0.0000 -0.0101 -0.0048 -0.0686 0.0212 2.7478 3.7946
4 B :s 0.0000 0.0213 -0.0065 0.1197 -0.0677 -3.2788 -4.2584
5 B :s 0.0001 0.0031 -0.0057 0.1567 -0.0556 -4.5982 -6.9748
6 B :pz 0.0001 0.0315 0.0667 -0.1622 0.4397 0.2989 -0.4124
7 B :pz -0.0001 -0.0176 0.0006 -0.0161 -0.0124 0.4430 -0.2591
8 B :pz 0.0001 -0.0202 -0.0261 0.0844 -0.0151 -2.0882 1.3214
9 B :pz -0.0000 -0.0078 -0.0111 0.0524 -0.0728 1.1670 -0.5986
10 B :dxx -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653
11 B :dyy -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653
12 B :dzz 0.0000 0.0012 0.0031 -0.0008 0.0022 -0.1283 -0.1512
13 B :dxx 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965
14 B :dyy 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965
15 B :dzz -0.0001 -0.0043 0.0002 -0.0374 0.0311 0.9692 1.2359
16 B :dxx -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897
17 B :dyy -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897
18 B :dzz 0.0000 -0.0006 0.0018 -0.0084 0.0174 0.8796 1.4837
19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055
20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055
21 B :fzzz -0.0000 0.0009 0.0013 -0.0020 0.0012 0.0100 -0.0068
22 B :fxxz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326
23 B :fyyz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326
24 B :fzzz -0.0000 0.0008 0.0026 -0.0069 -0.0005 0.2103 -0.1091
25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545
26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0006 -0.0748 -0.1089
27 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033
28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545
29 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033
30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0006 -0.0423 -0.0480
31 F :s 1.0017 0.0000 -0.0077 0.0004 -0.0001 -0.0071 0.0088
32 F :s 0.0065 0.0005 0.9400 0.1507 0.0327 -0.1409 0.1801
33 F :s -0.0001 0.0001 0.0071 0.0048 -0.0009 0.0609 -0.0720
34 F :s -0.0023 -0.0005 -0.0087 -0.0009 0.0010 0.0311 0.0625
35 F :s -0.0028 0.0007 0.0007 0.0427 0.0137 -0.4759 0.1984
36 F :pz -0.0038 -0.0007 -0.0287 0.7254 -0.4656 0.2091 -0.1011
37 F :pz 0.0020 0.0007 0.0055 -0.0073 0.0029 -0.0053 0.0510
38 F :pz 0.0019 -0.0019 -0.0249 -0.0064 0.0071 0.0333 -0.2347
39 F :pz 0.0009 -0.0001 0.0046 0.0172 -0.0402 0.0501 0.2241
46 F :dxx 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419
47 F :dyy 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419
48 F :dzz 0.0002 0.0004 0.0087 -0.0112 0.0049 0.0438 -0.0486
52 F :fxxz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227
53 F :fyyz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227
54 F :fzzz -0.0001 0.0002 0.0014 0.0028 -0.0021 -0.0025 0.0239
Orbital 8 9 10 11 12 13 14
1 B :s -0.0166 -0.0000 0.1530 -0.3000 -0.0019 -0.0200 0.2060
2 B :s -0.3477 -0.0000 0.3350 -0.8461 -0.0112 -0.2562 1.1732
3 B :s -0.4691 -0.0000 5.6480 -9.8229 -0.4298 -1.2999 7.0382
4 B :s -0.0038 0.0000 -9.9112 14.6050 0.4882 4.2627 -15.3537
5 B :s 1.6533 0.0000 -4.5091 9.9266 0.3964 -1.8926 -1.9366
6 B :pz -0.7607 0.0000 -0.2716 -0.3337 1.1181 -0.6274 0.1578
7 B :pz 0.9428 0.0000 0.4223 0.2715 2.8631 -1.0250 1.4433
8 B :pz -4.6202 -0.0000 -2.5261 -1.7152 -12.4687 5.5420 -8.4120
9 B :pz 1.8478 -0.0000 -0.0112 -0.0699 0.9439 -1.0571 -0.1406
10 B :dxx 0.0084 -0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970
11 B :dyy 0.0084 0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970
12 B :dzz 0.0299 0.0000 -0.3072 0.3691 -0.1048 -0.1285 -0.2453
13 B :dxx -0.1092 0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994
14 B :dyy -0.1092 -0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994
15 B :dzz -0.1959 -0.0000 2.3257 -3.0217 0.6047 0.5924 2.1298
16 B :dxx -0.3212 -0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758
17 B :dyy -0.3212 0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758
18 B :dzz -0.1809 -0.0000 0.1679 -3.7143 -0.8533 0.0280 -0.7701
19 B :fxxz 0.0209 -0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182
20 B :fyyz 0.0209 0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182
21 B :fzzz 0.0242 0.0000 0.0134 0.0103 0.0581 -0.0289 0.0350
22 B :fxxz 0.4343 -0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097
23 B :fyyz 0.4343 0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097
24 B :fzzz 0.4476 0.0000 0.0803 0.0414 1.3140 -0.3325 0.4550
25 B :g500 0.0021 -0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984
26 B :g500 0.0042 0.0000 -0.1121 0.2955 0.0493 0.0981 -0.1969
27 B :g500 0.0118 -0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832
28 B :g500 0.0021 0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984
29 B :g500 0.0118 0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832
30 B :g500 0.0114 0.0000 -0.1208 0.1082 -0.0485 -0.0545 -0.0859
31 F :s -0.0118 -0.0000 0.0066 0.0107 0.0152 0.0504 0.1303
32 F :s 0.0495 -0.0000 0.2054 0.1796 0.0930 0.0525 0.1626
33 F :s 0.1149 -0.0000 -0.0842 -0.1245 -0.1867 -0.5104 -1.6540
34 F :s -0.0005 0.0000 -0.4990 -0.4786 -0.2307 0.3046 -2.0615
35 F :s -0.3662 -0.0000 3.0041 2.9218 2.2481 0.5957 14.1644
36 F :pz -0.3905 0.0000 -0.0364 -0.0210 -0.0392 -0.4100 0.0799
37 F :pz -0.0798 -0.0000 -0.0614 -0.1087 0.0239 0.4937 -0.3043
38 F :pz 0.3620 0.0000 0.4409 0.5330 -0.1285 -2.3696 1.3884
39 F :pz -0.4158 0.0000 -1.3521 -1.0917 -0.0608 2.4466 -3.5425
40 F :dxx 0.0047 -0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481
41 F :dyy 0.0047 0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481
42 F :dzz 0.0039 0.0000 -0.0041 -0.0042 -0.0022 -0.0160 -0.0539
43 F :dxx 0.0095 -0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215
44 F :dyy 0.0095 0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215
45 F :dzz 0.0046 -0.0000 -0.0040 -0.0027 -0.0155 -0.0424 -0.1187
46 F :dxx 0.0847 -0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509
47 F :dyy 0.0847 0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509
48 F :dzz 0.0622 -0.0000 -0.0866 -0.1228 -0.2160 -0.4121 -1.4367
49 F :fxxz -0.0017 -0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055
50 F :fyyz -0.0017 0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055
51 F :fzzz -0.0014 -0.0000 -0.0030 -0.0024 0.0026 0.0118 -0.0034
52 F :fxxz -0.0357 0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224
53 F :fyyz -0.0357 -0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224
54 F :fzzz -0.0373 -0.0000 -0.0499 -0.0568 0.0189 0.2500 -0.1374
55 F :g500 0.0013 -0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160
56 F :g500 0.0027 -0.0000 0.0008 -0.0012 -0.0056 -0.0151 -0.0321
57 F :g500 0.0027 -0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372
58 F :g500 0.0013 0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160
59 F :g500 0.0027 0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372
60 F :g500 0.0017 0.0000 -0.0027 -0.0026 0.0003 -0.0031 -0.0202
Orbital 15
10 B :dxx -0.3512
11 B :dyy 0.3512
13 B :dxx 2.4607
14 B :dyy -2.4607
16 B :dxx -0.5846
17 B :dyy 0.5846
22 B :fxxz 0.0396
23 B :fyyz -0.0396
25 B :g500 -0.1859
27 B :g500 -0.1871
28 B :g500 0.1859
29 B :g500 0.1871
46 F :dxx 0.0189
47 F :dyy -0.0189
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578
2 B :px -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117
3 B :px 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065
4 B :px -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821
5 B :dxz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744
6 B :dxz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476
7 B :dxz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063
8 B :fxxx -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008
9 B :fxyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008
10 B :fxzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070
11 B :fxxx -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257
12 B :fxyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257
13 B :fxzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778
14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554
15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554
16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585
17 F :px -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473
18 F :px 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406
19 F :px 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003
20 F :px -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780
22 F :dxz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124
23 F :dxz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678
24 F :fxxx -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007
25 F :fxyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007
26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037
27 F :fxxx -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584
28 F :fxyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584
29 F :fxzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454
Orbital 8 9 10 11
1 B :px -0.0000 0.0920 1.1319 0.0882
2 B :px 0.0000 0.1080 -2.1198 -0.0557
3 B :px 0.0000 -0.4275 10.0430 0.1198
4 B :px 0.0000 -0.1226 -1.2568 -0.1784
5 B :dxz 0.0000 -0.1871 0.0100 0.1772
6 B :dxz -0.0000 1.3065 -0.0130 -1.2249
7 B :dxz -0.0000 -0.6792 0.0867 -0.3930
8 B :fxxx -0.0257 -0.0175 -0.0727 -0.0143
9 B :fxyy 0.0772 -0.0175 -0.0727 -0.0143
10 B :fxzz -0.0000 0.0765 -0.0829 0.0608
11 B :fxxx 0.2173 0.2031 -1.4889 0.0225
12 B :fxyy -0.6519 0.2031 -1.4889 0.0225
13 B :fxzz -0.0000 -0.7016 -1.4049 -0.6054
14 B :g500 0.0007 -0.0967 0.0003 0.0709
15 B :g500 -0.0022 -0.0967 0.0003 0.0709
16 B :g500 0.0000 -0.1004 0.0002 0.1183
17 F :px 0.0000 0.1024 0.0386 0.2470
18 F :px -0.0000 -0.0189 -0.0099 0.6945
19 F :px -0.0000 0.0675 0.0477 -3.0596
20 F :px 0.0000 0.5808 -0.1610 1.2349
22 F :dxz 0.0000 0.0075 0.0069 -0.1329
23 F :dxz 0.0000 0.0802 0.0465 -1.2825
24 F :fxxx -0.0001 0.0010 0.0002 0.0141
25 F :fxyy 0.0003 0.0010 0.0002 0.0141
26 F :fxzz 0.0000 -0.0050 -0.0009 0.0139
27 F :fxxx 0.0009 -0.0143 -0.0045 0.3281
28 F :fxyy -0.0028 -0.0143 -0.0045 0.3281
29 F :fxzz 0.0000 0.0151 -0.0005 0.3270
30 F :g500 -0.0000 0.0018 -0.0007 0.0261
31 F :g500 0.0001 0.0018 -0.0007 0.0261
32 F :g500 -0.0000 0.0005 -0.0007 0.0251
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578
2 B :py -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117
3 B :py 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065
4 B :py -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821
5 B :dyz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744
6 B :dyz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476
7 B :dyz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063
8 B :fxxy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008
9 B :fyyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008
10 B :fyzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070
11 B :fxxy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257
12 B :fyyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257
13 B :fyzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778
14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554
15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554
16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585
17 F :py -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473
18 F :py 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406
19 F :py 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003
20 F :py -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780
22 F :dyz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124
23 F :dyz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678
24 F :fxxy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007
25 F :fyyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007
26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037
27 F :fxxy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584
28 F :fyyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584
29 F :fyzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454
Orbital 8 9 10 11
1 B :py -0.0000 0.0920 1.1319 0.0882
2 B :py 0.0000 0.1080 -2.1198 -0.0557
3 B :py 0.0000 -0.4275 10.0430 0.1198
4 B :py 0.0000 -0.1226 -1.2568 -0.1784
5 B :dyz 0.0000 -0.1871 0.0100 0.1772
6 B :dyz -0.0000 1.3065 -0.0130 -1.2249
7 B :dyz -0.0000 -0.6792 0.0867 -0.3930
8 B :fxxy 0.0772 -0.0175 -0.0727 -0.0143
9 B :fyyy -0.0257 -0.0175 -0.0727 -0.0143
10 B :fyzz 0.0000 0.0765 -0.0829 0.0608
11 B :fxxy -0.6519 0.2031 -1.4889 0.0225
12 B :fyyy 0.2173 0.2031 -1.4889 0.0225
13 B :fyzz -0.0000 -0.7016 -1.4049 -0.6054
14 B :g500 -0.0022 -0.0967 0.0003 0.0709
15 B :g500 0.0007 -0.0967 0.0003 0.0709
16 B :g500 0.0000 -0.1004 0.0002 0.1183
17 F :py 0.0000 0.1024 0.0386 0.2470
18 F :py 0.0000 -0.0189 -0.0099 0.6945
19 F :py -0.0000 0.0675 0.0477 -3.0596
20 F :py 0.0000 0.5808 -0.1610 1.2349
22 F :dyz 0.0000 0.0075 0.0069 -0.1329
23 F :dyz 0.0000 0.0802 0.0465 -1.2825
24 F :fxxy 0.0003 0.0010 0.0002 0.0141
25 F :fyyy -0.0001 0.0010 0.0002 0.0141
26 F :fyzz -0.0000 -0.0050 -0.0009 0.0139
27 F :fxxy -0.0028 -0.0143 -0.0045 0.3281
28 F :fyyy 0.0009 -0.0143 -0.0045 0.3281
29 F :fyzz 0.0000 0.0151 -0.0005 0.3270
30 F :g500 0.0001 0.0018 -0.0007 0.0261
31 F :g500 -0.0000 0.0018 -0.0007 0.0261
32 F :g500 -0.0000 0.0005 -0.0007 0.0251
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2590 0.7024 0.0621 -0.0255 1.6138 0.0000 0.0079
2 B :dxy -1.4772 -4.9215 -0.4422 0.0876 -7.0194 -0.0000 -0.0518
3 B :dxy 1.3211 1.1691 0.0693 -0.1447 0.8555 0.0000 0.0289
4 B :fxyz 0.0005 0.0058 -0.1176 0.0370 0.0129 -0.0000 0.1049
5 B :fxyz 0.0036 -0.0792 0.9881 -0.4583 -0.0216 0.0000 -0.0296
6 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 -0.2887 -0.0992
7 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 0.2887 -0.0992
8 B :g500 0.1233 0.3741 0.0399 0.0312 0.7308 -0.0000 0.6259
10 F :dxy 0.0019 -0.0031 0.0147 0.0967 0.0032 -0.0000 -0.0217
11 F :dxy 0.0041 -0.0377 0.2150 1.0572 0.0466 -0.0000 -0.1819
12 F :fxyz 0.0000 0.0005 -0.0019 -0.0001 0.0005 -0.0000 0.0253
13 F :fxyz -0.0017 0.0006 0.0025 0.0010 -0.0005 -0.0000 -0.2214
14 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 -0.0002 0.0001
15 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 0.0002 0.0001
16 F :g500 0.0005 0.0010 -0.0045 -0.0224 -0.0002 -0.0000 0.0066
Orbital 8 9 10
1 B :dxy 0.0086 -0.0850 0.3386
2 B :dxy -0.0995 0.5409 5.5285
3 B :dxy 0.0219 -0.0578 -0.5094
4 B :fxyz -1.1968 -0.0410 -0.0130
5 B :fxyz 0.5840 0.1538 0.0104
6 B :g500 0.0024 -0.0876 -0.6998
7 B :g500 0.0024 -0.0876 -0.6998
8 B :g500 0.0679 0.1679 -0.6985
9 F :dxy -0.0015 -0.0331 0.0026
10 F :dxy -0.0227 -0.0228 -0.0001
11 F :dxy -0.0873 0.0249 -0.0195
12 F :fxyz 0.0012 -0.0876 0.0001
13 F :fxyz -0.0234 1.0233 -0.0041
14 F :g500 -0.0000 -0.0228 0.0022
15 F :g500 -0.0000 -0.0228 0.0022
16 F :g500 -0.0030 -0.0205 -0.0007
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 13:42:41 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2538
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8119
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 : -124.4343247468091960
Iter. 1: Coupled cluster CC2 energy : -124.4336743267023166
Iter. 2: Coupled cluster CC2 energy : -124.4408083505026923
Iter. 3: Coupled cluster CC2 energy : -124.4447273449590767
Iter. 4: Coupled cluster CC2 energy : -124.4456951015634019
Iter. 5: Coupled cluster CC2 energy : -124.4459105950056141
Iter. 6: Coupled cluster CC2 energy : -124.4460321578786051
Iter. 7: Coupled cluster CC2 energy : -124.4460702101062850
Iter. 8: Coupled cluster CC2 energy : -124.4460632316411051
Iter. 9: Coupled cluster CC2 energy : -124.4460623542907456
Iter. 10: Coupled cluster CC2 energy : -124.4460615347076384
Iter. 11: Coupled cluster CC2 energy : -124.4460612433305897
Iter. 12: Coupled cluster CC2 energy : -124.4460607357461583
Iter. 13: Coupled cluster CC2 energy : -124.4460605031958096
Iter. 14: Coupled cluster CC2 energy : -124.4460603068355908
Iter. 15: Coupled cluster CC2 energy : -124.4460602468674466
Iter. 16: Coupled cluster CC2 energy : -124.4460602295824714
Iter. 17: Coupled cluster CC2 energy : -124.4460602320168192
CC2 energy converged to within 0.10D-07 is -124.446060232017
Final 2-norm of the CC vector function: 5.17651789D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total MP2 energy: -124.4343247468
Total CC2 energy: -124.4460602320
+--------------------------------------------+
! 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.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230111813 6.0684429365
2 0.2245286220 6.1097345991
3 0.3333906150 9.0720201180
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.223049050750888
@@ 1 2 -124.221531610026176
@@ 1 3 -124.112669616972667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1160 %
Double Excitation Contribution : 9.8840 %
||T1||/||T2|| : 3.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.643130 |
| 3 3 | 1 1 | 197 | | -0.643036 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.066744 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.066733 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101327 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7538 %
Double Excitation Contribution : 12.2462 %
||T1||/||T2|| : 2.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.620551 |
| 3 3 | 1 1 | 197 | | 0.620504 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.099007 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.167316 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.099000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.187354
Printed all double excitations greater than 0.069989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6641 %
Double Excitation Contribution : 5.3359 %
||T1||/||T2|| : 4.2120
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 | | 0.809935 |
| 1 1 | 2 3 | 112 | | -0.384053 |
| 1 1 | 3 3 | 113 | | -0.270387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.050713 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.056694 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.056694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.194591
Printed all double excitations greater than 0.046199
--------------------------
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.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2168899653 5.9018761772
2 0.2217383504 6.0338074458
3 0.2427618494 6.6058859569
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.229170266711236
@@ 1 2 -124.224321881655740
@@ 1 3 -124.203298382567198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2511 %
Double Excitation Contribution (+/-): 1.9197 % / 1.8292 %
||T1||/||T2|| : 5.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.662719 |
| 3 3 | 1 1 | 197 | | 0.663090 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.078993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0063 %
Double Excitation Contribution (+/-): 1.2235 % / 2.7702 %
||T1||/||T2|| : 4.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.663867 |
| 3 3 | 1 1 | 197 | | -0.663636 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.087864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1329 %
Double Excitation Contribution (+/-): 0.2594 % / 0.6077 %
||T1||/||T2|| : 10.6926
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 | | 0.582651 |
| 1 1 | 2 3 | 112 | | -0.581303 |
| 1 1 | 3 3 | 113 | | -0.543774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.006256 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.005153 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006939 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.006647 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.008885 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.009141 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.010296 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | -0.004245 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | -0.004055 |
| 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | -0.005212 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.010144 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007193 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.004059 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.006597 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.005249 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.012405 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.005063 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005056 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.003998 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.004353 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004045 |
| 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004078 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005827 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004787 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.004208 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.003730 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.010691 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006815 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.003840 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.004296 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.004613 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.006002 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.004575 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.003836 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005555 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.007896 |
| 1 1 1 1 | 15 3 3 3 | 125 113 | (-) 7863 | -0.004024 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.013894 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.014845 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006067 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.006870 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.006506 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.007002 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.012899 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.014754 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.003737 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005895 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.006646 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.006281 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006852 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.010827 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.010835 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.004631 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.005316 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004870 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005143 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.003803 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004018 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (+) 13820 | -0.003739 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | -0.004306 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.013893 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.014846 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006068 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.006870 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.006506 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.007002 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.012899 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.014755 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.003737 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005895 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.006646 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.006281 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006852 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.010825 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.010837 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.004631 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.005316 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004870 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005143 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.003803 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004018 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (+) 19431 | -0.003739 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | -0.004306 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.006541 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.006143 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.004424 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004471 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.003859 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.007854 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.005148 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.006541 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.006143 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.004423 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004471 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.003859 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.007854 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.005148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.003725
*******************************************************************************
--------------------------
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 0.1989817791 5.4145696428
2 0.3323709965 9.0442748872
3 0.3701811496 10.0731414890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.247078452883599
@@ 2 2 -124.113689235473814
@@ 2 3 -124.075879082419704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0954 %
Double Excitation Contribution : 5.9046 %
||T1||/||T2|| : 3.9920
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 | | -0.237050 |
| 2 1 | 1 3 | 63 | | 0.894009 |
| 2 1 | 2 3 | 64 | | -0.252375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.054189 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065265 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.070144 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1255 %
Double Excitation Contribution : 8.8745 %
||T1||/||T2|| : 3.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.597763 |
| 1 2 | 2 1 | 95 | | 0.611425 |
| 1 2 | 3 1 | 96 | | 0.367841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.084038 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.069690 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.081395 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.068963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.190919
Printed all double excitations greater than 0.059580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2930 %
Double Excitation Contribution : 7.7070 %
||T1||/||T2|| : 3.4605
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 | | 0.860949 |
| 2 1 | 2 2 | 33 | | -0.227252 |
| 2 1 | 1 3 | 63 | | 0.292609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060177 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058785 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.073322 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.066083 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.079378 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055523
*******************************************************************************
--------------------------
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 0.1097411323 2.9862081142
2 0.3054764877 8.3124380747
3 0.3207146084 8.7270884306
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.336319099731725
@@ 2 2 -124.140583744286602
@@ 2 3 -124.125345623630210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4560 %
||T1||/||T2|| : 12.8429
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 | | 0.916189 |
| 2 1 | 2 3 | 64 | | -0.351427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015610 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.018361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.7896 % / 2.1408 %
||T1||/||T2|| : 5.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.241563 |
| 1 2 | 2 1 | 95 | | 0.212231 |
| 2 1 | 1 2 | 32 | | 0.846490 |
| 2 1 | 2 2 | 33 | | -0.282625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.038245 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039452 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036440 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.040107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0937 %
Double Excitation Contribution (+/-): 0.7593 % / 2.1470 %
||T1||/||T2|| : 5.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.582301 |
| 1 2 | 2 1 | 95 | | -0.591037 |
| 1 2 | 3 1 | 96 | | -0.379423 |
| 2 1 | 1 2 | 32 | | 0.314635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.037059 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.037957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034096
*******************************************************************************
--------------------------
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 0.1989817791 5.4145696428
2 0.3323709965 9.0442748872
3 0.3701811496 10.0731414890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.247078452883613
@@ 3 2 -124.113689235473828
@@ 3 3 -124.075879082419718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0954 %
Double Excitation Contribution : 5.9046 %
||T1||/||T2|| : 3.9920
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 | | -0.237050 |
| 3 1 | 1 3 | 63 | | 0.894009 |
| 3 1 | 2 3 | 64 | | -0.252375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.054189 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074146 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.070144 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1255 %
Double Excitation Contribution : 8.8745 %
||T1||/||T2|| : 3.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.597763 |
| 1 3 | 2 1 | 111 | | 0.611425 |
| 1 3 | 3 1 | 112 | | 0.367841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.081395 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.069690 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.084038 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.068963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.190919
Printed all double excitations greater than 0.059580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2930 %
Double Excitation Contribution : 7.7070 %
||T1||/||T2|| : 3.4605
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 | | 0.860949 |
| 3 1 | 2 2 | 33 | | -0.227252 |
| 3 1 | 1 3 | 63 | | 0.292609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064701 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058785 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.073322 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.079378 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060177 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.066083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055523
*******************************************************************************
--------------------------
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 0.1097411323 2.9862081142
2 0.3054764877 8.3124380747
3 0.3207146084 8.7270884306
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.336319099731739
@@ 3 2 -124.140583744286602
@@ 3 3 -124.125345623630238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4560 %
||T1||/||T2|| : 12.8429
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 | | 0.916189 |
| 3 1 | 2 3 | 64 | | -0.351427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015610 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.018361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.7896 % / 2.1408 %
||T1||/||T2|| : 5.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.241563 |
| 1 3 | 2 1 | 111 | | 0.212231 |
| 3 1 | 1 2 | 32 | | 0.846490 |
| 3 1 | 2 2 | 33 | | -0.282625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.040107 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036440 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.039452 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.038245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0937 %
Double Excitation Contribution (+/-): 0.7593 % / 2.1470 %
||T1||/||T2|| : 5.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.582301 |
| 1 3 | 2 1 | 111 | | -0.591037 |
| 1 3 | 3 1 | 112 | | -0.379423 |
| 3 1 | 1 2 | 32 | | 0.314635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.037957 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.037059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034096
*******************************************************************************
--------------------------
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. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230112316 6.0684443069
2 0.2248037609 6.1172215106
3 0.4617217518 12.5640879873
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.223049000392351
@@ 4 2 -124.221256471084644
@@ 4 3 -123.984338480180156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2474 %
Double Excitation Contribution : 11.7526 %
||T1||/||T2|| : 2.7402
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 | | 0.636335 |
| 3 2 | 1 1 | 49 | | 0.636425 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104031 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096497 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096510 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.104019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.187880
Printed all double excitations greater than 0.068564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9144 %
Double Excitation Contribution : 11.0856 %
||T1||/||T2|| : 2.8321
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 | | -0.638979 |
| 3 2 | 1 1 | 49 | | 0.639002 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092911 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.092908 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092911 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.092908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.188589
Printed all double excitations greater than 0.066590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8374 %
Double Excitation Contribution : 11.1626 %
||T1||/||T2|| : 2.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.633351 |
| 3 2 | 2 1 | 50 | | 0.633506 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.099253 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.089389 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.089369 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.099231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.188507
Printed all double excitations greater than 0.066821
*******************************************************************************
--------------------------
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. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217402691 6.0338596564
2 0.2245403706 6.1100542941
3 0.4623345601 12.5807633471
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.224319962949806
@@ 4 2 -124.221519861450275
@@ 4 3 -123.983725671965246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0064 %
Double Excitation Contribution (+/-): 1.2234 % / 2.7701 %
||T1||/||T2|| : 4.9031
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 | | 0.663733 |
| 3 2 | 1 1 | 49 | | 0.663768 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045898 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041962 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041964 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7520 %
Double Excitation Contribution (+/-): 1.2478 % / 3.0002 %
||T1||/||T2|| : 4.7477
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 | | -0.663322 |
| 3 2 | 1 1 | 49 | | 0.663374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052130 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.044270 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044273 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.052127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5587 %
Double Excitation Contribution (+/-): 1.5062 % / 2.9351 %
||T1||/||T2|| : 4.6385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.658219 |
| 3 2 | 2 1 | 50 | | 0.658199 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.051207 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.046085 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.046085 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.051207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042149
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 : -124.4460602320168192
Iter. 1: Coupled cluster CCSD energy : -124.4264812699457821
Iter. 2: Coupled cluster CCSD energy : -124.4357682715221642
Iter. 3: Coupled cluster CCSD energy : -124.4430154595725639
Iter. 4: Coupled cluster CCSD energy : -124.4422549285267223
Iter. 5: Coupled cluster CCSD energy : -124.4424034732526536
Iter. 6: Coupled cluster CCSD energy : -124.4422607500702043
Iter. 7: Coupled cluster CCSD energy : -124.4421980318949466
Iter. 8: Coupled cluster CCSD energy : -124.4421928495797687
Iter. 9: Coupled cluster CCSD energy : -124.4421969851013614
Iter. 10: Coupled cluster CCSD energy : -124.4421942775374532
Iter. 11: Coupled cluster CCSD energy : -124.4421947973132347
Iter. 12: Coupled cluster CCSD energy : -124.4421946161849490
Iter. 13: Coupled cluster CCSD energy : -124.4421946800534897
Iter. 14: Coupled cluster CCSD energy : -124.4421944676420111
Iter. 15: Coupled cluster CCSD energy : -124.4421944443424479
Iter. 16: Coupled cluster CCSD energy : -124.4421944845752819
Iter. 17: Coupled cluster CCSD energy : -124.4421944830498887
CCSD energy converged to within 0.10D-07 is -124.442194483050
Final 2-norm of the CC vector function: 9.33150382D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.4460602320
Total CCSD energy: -124.4421944830
+--------------------------------------------+
! 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 0.2608110490 7.0970296609
2 0.2777333578 7.5575091068
3 0.3479578620 9.4684150731
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.181383434036249
@@ 1 2 -124.164461125258484
@@ 1 3 -124.094236621001940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9883 %
Double Excitation Contribution : 8.0117 %
||T1||/||T2|| : 3.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.650893 |
| 3 3 | 1 1 | 197 | | -0.650893 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.067568 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.067568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3813 %
Double Excitation Contribution : 7.6187 %
||T1||/||T2|| : 3.4822
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 | | -0.278757 |
| 1 1 | 2 3 | 112 | | 0.212056 |
| 1 1 | 3 3 | 113 | | 0.215092 |
| 2 2 | 1 1 | 166 | | 0.580860 |
| 3 3 | 1 1 | 197 | | 0.580860 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6886 %
Double Excitation Contribution : 8.3114 %
||T1||/||T2|| : 3.3214
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 | | 0.759034 |
| 1 1 | 2 3 | 112 | | -0.272316 |
| 1 1 | 3 3 | 113 | | -0.218925 |
| 2 2 | 1 1 | 166 | | 0.289058 |
| 3 3 | 1 1 | 197 | | 0.289058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062765 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.067614 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.069068 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.069068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
--------------------------
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 0.2450369713 6.6677951714
2 0.2495914952 6.7917300702
3 0.2568033989 6.9879759545
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.197157511760494
@@ 1 2 -124.192602987894446
@@ 1 3 -124.185391084128355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7702 %
Double Excitation Contribution (+/-): 0.3111 % / 0.9187 %
||T1||/||T2|| : 8.9618
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 | | 0.552610 |
| 1 1 | 2 3 | 112 | | -0.536958 |
| 1 1 | 3 3 | 113 | | -0.526946 |
| 2 2 | 1 1 | 166 | | 0.201989 |
| 3 3 | 1 1 | 197 | | 0.201989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005346 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005860 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.007021 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.011316 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.010312 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.011700 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | -0.004696 |
| 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | -0.004795 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.009156 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.006512 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.005281 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.010001 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.016134 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004889 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.005539 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.004970 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007849 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.005558 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005271 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | 0.004770 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005527 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005628 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004794 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005745 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.004851 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.004715 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.011403 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.004678 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.008862 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.004654 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006103 |
| 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005177 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.004964 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.006158 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007289 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006141 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005623 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008061 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.005358 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010421 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.012980 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.008587 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.005867 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004991 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.004787 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.005971 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.008672 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.011718 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.004839 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.004792 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005446 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.014070 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.006261 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.006159 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004648 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005791 |
| 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.005518 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.005547 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.007250 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.006109 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | -0.010243 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.005823 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.010675 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.011100 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | -0.005237 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.004977 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.004822 |
| 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.005068 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | -0.004883 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.012980 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.008587 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.005867 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004991 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.004787 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.005971 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.008672 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.011718 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.004839 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.004792 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005446 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.014070 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.006261 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.006159 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004648 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005791 |
| 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.005518 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.005547 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.007250 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.006109 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | -0.010243 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.005823 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.010675 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.011100 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | -0.005237 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.004977 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.004822 |
| 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.005068 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | -0.004883 |
| 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | 0.005862 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.011976 |
| 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | 0.005862 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.011003 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005809 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.010845 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007729 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007365 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006243 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005090 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.005913 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005808 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.011591 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006809 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.005600 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.004585 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.007674 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.006896 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.006962 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.005476 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.004556 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | -0.005476 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.011003 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005809 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.010845 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007729 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007365 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006243 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005090 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.005913 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005808 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.011591 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006809 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.005600 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | -0.005476 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.004585 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.007674 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.006896 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.006962 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.005476 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.004556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.004436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7784 %
Double Excitation Contribution (+/-): 0.8097 % / 1.4119 %
||T1||/||T2|| : 6.6342
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 | | -0.295529 |
| 1 1 | 2 3 | 112 | | 0.284544 |
| 1 1 | 3 3 | 113 | | 0.272398 |
| 2 2 | 1 1 | 166 | | 0.578170 |
| 3 3 | 1 1 | 197 | | 0.578170 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.029994 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.029994 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution (+/-): 0.8119 % / 1.9581 %
||T1||/||T2|| : 5.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.668269 |
| 3 3 | 1 1 | 197 | | -0.668270 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033677 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.035370 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033677 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.035370 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033287
*******************************************************************************
--------------------------
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 0.2060682409 5.6074020756
2 0.3399808744 9.2513501961
3 0.3765727159 10.2470648553
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.236126242186600
@@ 2 2 -124.102213608696147
@@ 2 3 -124.065621767151640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2230 %
Double Excitation Contribution : 6.7770 %
||T1||/||T2|| : 3.7089
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 | | -0.197872 |
| 2 1 | 1 3 | 63 | | 0.896371 |
| 2 1 | 2 3 | 64 | | -0.258521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | -0.052891 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.052242 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056943 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.087226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2388 %
Double Excitation Contribution : 8.7612 %
||T1||/||T2|| : 3.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.590839 |
| 1 2 | 2 1 | 95 | | 0.561497 |
| 1 2 | 3 1 | 96 | | 0.437183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.066259 |
| 2 1 1 1 | 29 23 1 3 | 29 133 | 21677 | 0.061549 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6733 %
Double Excitation Contribution : 12.3267 %
||T1||/||T2|| : 2.6669
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 | | 0.850643 |
| 2 1 | 2 2 | 33 | | -0.219424 |
| 2 1 | 1 3 | 63 | | 0.221234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094477 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.129109 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.153406 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076964 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.087221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.187268
Printed all double excitations greater than 0.070219
*******************************************************************************
--------------------------
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 0.1181259265 3.2143699712
2 0.3147167346 8.5638779837
3 0.3278026473 8.9199637798
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.324068556547132
@@ 2 2 -124.127477748404345
@@ 2 3 -124.114391835785398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3081 %
Double Excitation Contribution (+/-): 0.1029 % / 0.5890 %
||T1||/||T2|| : 11.9805
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 | | 0.914596 |
| 2 1 | 2 3 | 64 | | -0.351048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.018824 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018366 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2287 %
Double Excitation Contribution (+/-): 0.4498 % / 2.3215 %
||T1||/||T2|| : 5.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.338666 |
| 1 2 | 2 1 | 95 | | 0.301726 |
| 1 2 | 3 1 | 96 | | 0.273164 |
| 2 1 | 1 2 | 32 | | 0.760872 |
| 2 1 | 2 2 | 33 | | -0.255079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.036556 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046762 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.044586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197209
Printed all double excitations greater than 0.033294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution (+/-): 0.4039 % / 2.1907 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.527232 |
| 1 2 | 2 1 | 95 | | -0.506383 |
| 1 2 | 3 1 | 96 | | -0.400896 |
| 2 1 | 1 2 | 32 | | 0.466172 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.033380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
*******************************************************************************
--------------------------
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 0.2060682409 5.6074020756
2 0.3399808744 9.2513501961
3 0.3765727159 10.2470648553
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.236126242186586
@@ 3 2 -124.102213608696147
@@ 3 3 -124.065621767151640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2230 %
Double Excitation Contribution : 6.7770 %
||T1||/||T2|| : 3.7089
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 | | -0.197872 |
| 3 1 | 1 3 | 63 | | 0.896371 |
| 3 1 | 2 3 | 64 | | -0.258521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | -0.052891 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.052242 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056943 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.087226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2388 %
Double Excitation Contribution : 8.7612 %
||T1||/||T2|| : 3.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.590839 |
| 1 3 | 2 1 | 111 | | 0.561497 |
| 1 3 | 3 1 | 112 | | 0.437183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.066259 |
| 3 1 1 1 | 22 45 2 3 | 53 155 | 25309 | 0.061549 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.072578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.191038
Printed all double excitations greater than 0.059199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6733 %
Double Excitation Contribution : 12.3267 %
||T1||/||T2|| : 2.6669
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 | | 0.850643 |
| 3 1 | 2 2 | 33 | | -0.219424 |
| 3 1 | 1 3 | 63 | | 0.221234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094477 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.129109 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.153406 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.087221 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.187268
Printed all double excitations greater than 0.070219
*******************************************************************************
--------------------------
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 0.1181259265 3.2143699712
2 0.3147167346 8.5638779837
3 0.3278026473 8.9199637798
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.324068556547132
@@ 3 2 -124.127477748404345
@@ 3 3 -124.114391835785398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3081 %
Double Excitation Contribution (+/-): 0.1029 % / 0.5890 %
||T1||/||T2|| : 11.9805
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 | | 0.914596 |
| 3 1 | 2 3 | 64 | | -0.351048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.018824 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018366 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2287 %
Double Excitation Contribution (+/-): 0.4498 % / 2.3215 %
||T1||/||T2|| : 5.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.338666 |
| 1 3 | 2 1 | 111 | | 0.301726 |
| 1 3 | 3 1 | 112 | | 0.273164 |
| 3 1 | 1 2 | 32 | | 0.760872 |
| 3 1 | 2 2 | 33 | | -0.255079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.036556 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046762 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.044586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197209
Printed all double excitations greater than 0.033294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution (+/-): 0.4039 % / 2.1907 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.527232 |
| 1 3 | 2 1 | 111 | | -0.506383 |
| 1 3 | 3 1 | 112 | | -0.400896 |
| 3 1 | 1 2 | 32 | | 0.466172 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.033380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
*******************************************************************************
--------------------------
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 0.2608117405 7.0970484761
2 0.2629458803 7.1551213744
3 0.4135424275 11.2530618823
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.181382742591126
@@ 4 2 -124.179248602782479
@@ 4 3 -124.028652055531765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2238 %
Double Excitation Contribution : 8.7762 %
||T1||/||T2|| : 3.2240
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 | | 0.648170 |
| 3 2 | 1 1 | 49 | | 0.648170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067271 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.067271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.191022
Printed all double excitations greater than 0.059249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3037 %
Double Excitation Contribution : 7.6963 %
||T1||/||T2|| : 3.4631
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 | | -0.652182 |
| 3 2 | 1 1 | 49 | | 0.652182 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067991 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192150
Printed all double excitations greater than 0.055484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8225 %
Double Excitation Contribution : 87.1775 %
||T1||/||T2|| : 0.3835
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 | | -0.323226 |
| 4 1 | 2 3 | 34 | | 0.107806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.782028 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.272522 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.272522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.071617
Printed all double excitations greater than 0.186738
*******************************************************************************
--------------------------
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 0.2568023195 6.9879465825
2 0.2606356821 7.0922576848
3 0.3938054776 10.7159921544
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.185392163528562
@@ 4 2 -124.181558800938177
@@ 4 3 -124.048389005470014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution (+/-): 0.8119 % / 1.9582 %
||T1||/||T2|| : 5.9246
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 | | 0.668273 |
| 3 2 | 1 1 | 49 | | 0.668273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033676 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035372 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033676 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.035372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8557 %
Double Excitation Contribution (+/-): 0.8190 % / 2.3252 %
||T1||/||T2|| : 5.5501
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 | | -0.667983 |
| 3 2 | 1 1 | 49 | | 0.667983 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.020144 |
| 3 2 1 1 | 2 1 3 2 | 64 32 | (-) 5148 | 0.007934 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.020144 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.033592 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.013533 |
| 3 2 1 1 | 1 2 2 3 | 32 64 | (-) 10364 | 0.007934 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.013533 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.008748 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.008625 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011368 |
| 4 2 2 1 | 10 1 1 3 | 103 63 | (-) 10271 | -0.007848 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.011368 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007848 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.011368 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007848 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.008748 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008625 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011368 |
| 3 1 1 2 | 1 26 3 1 | 63 119 | (-) 19415 | 0.007848 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.020599 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.019570 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.025144 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.027455 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033661 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035411 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007566 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008011 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.011513 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.010659 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013829 |
| 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | 0.009482 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | -0.010251 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.012150 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009461 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.008972 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.008374 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020599 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.019570 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.025144 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.027455 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.033661 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035411 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007566 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008011 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.011513 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010659 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013829 |
| 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | -0.009482 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | 0.007566 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008607 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.013536 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.012874 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.018890 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010854 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.013893 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029487 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.018175 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.020498 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010238 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | -0.009439 |
| 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | 0.007250 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.007715 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.007535 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.008607 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.013536 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.012874 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.018890 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010854 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.013893 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.021649 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014525 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.014820 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008176 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007566 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.021649 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010565 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014525 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.012048 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.014820 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008176 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.029487 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018175 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.020498 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010238 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.009439 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | 0.010251 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.012150 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009461 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.008972 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.008374 |
| 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | -0.007250 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | 0.007715 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010565 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007535 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.012048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.007093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9703 %
Double Excitation Contribution (+/-): 3.9014 % / 91.1283 %
||T1||/||T2|| : 0.2287
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 | | -0.153169 |
| 3 2 | 1 1 | 49 | | 0.153169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.801618 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.296871 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.296871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.044588
Printed all double excitations greater than 0.194966
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 : -124.4421944830498887
Iter. 1: Coupled cluster CC3 energy : -124.4610263937742189
Iter. 2: Coupled cluster CC3 energy : -124.4598733929569647
Iter. 3: Coupled cluster CC3 energy : -124.4610499642063957
Iter. 4: Coupled cluster CC3 energy : -124.4617117375189252
Iter. 5: Coupled cluster CC3 energy : -124.4617079232000521
Iter. 6: Coupled cluster CC3 energy : -124.4616457068827771
Iter. 7: Coupled cluster CC3 energy : -124.4616654816290975
Iter. 8: Coupled cluster CC3 energy : -124.4616638062825160
Iter. 9: Coupled cluster CC3 energy : -124.4616636403097232
Iter. 10: Coupled cluster CC3 energy : -124.4616642620868561
Iter. 11: Coupled cluster CC3 energy : -124.4616643684876607
Iter. 12: Coupled cluster CC3 energy : -124.4616643790716779
Iter. 13: Coupled cluster CC3 energy : -124.4616643835303478
CC3 energy converged to within 0.10D-07 is -124.461664383530
Final 2-norm of the CC vector function: 5.29813500D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.4421944830
Total CC3 energy: -124.4616643835
+--------------------------------------------+
! 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= 0.347958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2357050591 6.4138609220
2 0.2417468968 6.5782676917
3 0.3378000620 9.1920072726
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.225959324480115
@@ 1 2 -124.219917486681425
@@ 1 3 -124.123864321555118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6209 %
Double Excitation Contribution : 16.3791 %
||T1||/||T2|| : 2.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.616310 |
| 3 3 | 1 1 | 197 | | -0.616310 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.086277 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.103280 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.086277 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.103280 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115694 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.182889
Printed all double excitations greater than 0.080942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8904 %
Double Excitation Contribution : 20.1096 %
||T1||/||T2|| : 1.9932
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 | | -0.182337 |
| 1 1 | 2 3 | 112 | | 0.188568 |
| 2 2 | 1 1 | 166 | | 0.554862 |
| 3 3 | 1 1 | 197 | | 0.554862 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.092082 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.092082 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114601 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.214342 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8796
Printed all single excitations greater than 0.178763
Printed all double excitations greater than 0.089687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2578 %
Double Excitation Contribution : 11.7422 %
||T1||/||T2|| : 2.7416
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 | | 0.811087 |
| 1 1 | 2 3 | 112 | | -0.284236 |
| 1 1 | 3 3 | 113 | | -0.252961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069610 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.077888 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084672 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.077888 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.084672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.187891
Printed all double excitations greater than 0.068534
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= 0.337800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235911 6.419478
2 0.242130 6.588685
3 0.337879 9.194163
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.123785114019071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6995 %
Double Excitation Contribution : 16.3005 %
||T1||/||T2|| : 2.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.616627 |
| 3 3 | 1 1 | 197 | | -0.616627 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.086044 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.103044 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.086044 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.103044 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115125 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.182975
Printed all double excitations greater than 0.080748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0535 %
Double Excitation Contribution : 19.9465 %
||T1||/||T2|| : 2.0033
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 | | -0.182854 |
| 1 1 | 2 3 | 112 | | 0.188640 |
| 2 2 | 1 1 | 166 | | 0.555467 |
| 3 3 | 1 1 | 197 | | 0.555467 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.091802 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.091802 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.113942 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.212749 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.113942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8799
Printed all single excitations greater than 0.178945
Printed all double excitations greater than 0.089323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2831 %
Double Excitation Contribution : 11.7169 %
||T1||/||T2|| : 2.7449
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 | | 0.810919 |
| 1 1 | 2 3 | 112 | | -0.284051 |
| 1 1 | 3 3 | 113 | | -0.252771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069619 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.077749 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084597 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.077749 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.084597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.187918
Printed all double excitations greater than 0.068460
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= 0.242130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237759 6.469763
2 0.245366 6.676749
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= 0.245366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237702 6.468213
2 0.245269 6.674110
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.216395342281075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3751 %
Double Excitation Contribution : 15.6249 %
||T1||/||T2|| : 2.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.619382 |
| 3 3 | 1 1 | 197 | | -0.619382 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.083747 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.100883 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083747 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.100883 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110504 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.110504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.183712
Printed all double excitations greater than 0.079057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3784 %
Double Excitation Contribution : 18.6216 %
||T1||/||T2|| : 2.0905
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 | | -0.187229 |
| 1 1 | 2 3 | 112 | | 0.189176 |
| 2 2 | 1 1 | 166 | | 0.560248 |
| 3 3 | 1 1 | 197 | | 0.560248 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.089253 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.089253 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.108442 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.199819 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8820
Printed all single excitations greater than 0.180420
Printed all double excitations greater than 0.086305
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237834 6.471783
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237833 6.471757
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.223831666146495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4234 %
Double Excitation Contribution : 15.5766 %
||T1||/||T2|| : 2.3281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.619568 |
| 3 3 | 1 1 | 197 | | -0.619568 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.083622 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.100735 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083622 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.100735 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110142 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.110142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.183764
Printed all double excitations greater than 0.078934
--------------------------
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= 0.256803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2310984168 6.2885078095
2 0.2364322674 6.4336492677
3 0.2434364787 6.6242435514
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.230565966743583
@@ 1 2 -124.225232116136013
@@ 1 3 -124.218227904875079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8380 %
Double Excitation Contribution (+/-): 3.1454 % / 3.0166 %
||T1||/||T2|| : 3.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648924 |
| 3 3 | 1 1 | 197 | | 0.648924 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052537 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051796 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052537 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051796 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.097810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.193740
Printed all double excitations greater than 0.049647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5213 %
Double Excitation Contribution (+/-): 1.8839 % / 4.5948 %
||T1||/||T2|| : 3.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.651651 |
| 3 3 | 1 1 | 197 | | -0.651651 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051937 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053662 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051937 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053662 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.105859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.193413
Printed all double excitations greater than 0.050907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3972 %
Double Excitation Contribution (+/-): 0.3321 % / 1.2707 %
||T1||/||T2|| : 7.8353
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 | | 0.586624 |
| 1 1 | 2 3 | 112 | | -0.567291 |
| 1 1 | 3 3 | 113 | | -0.544080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005793 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006489 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009067 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.012903 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.012077 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.013928 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.011260 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007136 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007236 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.011653 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.018419 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005260 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.006061 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005337 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.008967 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006219 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005264 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.006021 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005925 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.006755 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.005645 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.005094 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.013822 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.005586 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.010148 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005137 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006791 |
| 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005622 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.005680 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.007319 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.008241 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006823 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006238 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009645 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.006245 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.011528 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015624 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021733 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.006978 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006308 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.007882 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.006230 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.015139 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.019145 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005980 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005740 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.007012 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005731 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013201 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.019165 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005123 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.005833 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.007391 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005717 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.005986 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015624 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021733 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.006978 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006308 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.007882 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.006230 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.015139 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.019145 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005980 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005740 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.007012 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005731 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013201 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.019165 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005123 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.005833 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.007391 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005717 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.005986 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.005310 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.020400 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009898 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012668 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008503 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011071 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005551 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.007041 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005483 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.007074 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006377 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.012600 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007069 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006102 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005762 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | 0.005968 |
| 1 2 2 1 | 3 1 1 2 | 96 32 | (-) 30470 | 0.005137 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.009443 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.011113 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.007808 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005289 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005299 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.020400 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009898 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012668 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008503 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011071 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005551 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.007041 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005483 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.007074 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006377 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.012600 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007069 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006102 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005762 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | 0.005968 |
| 1 3 3 1 | 3 1 1 2 | 112 32 | (-) 45656 | 0.005137 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.009443 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.011113 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.007808 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005289 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.005064
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= 0.243436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231257 6.292834
2 0.236625 6.438894
3 0.243494 6.625803
Converged root to diff. -0.000057 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.218170610358925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8835 %
Double Excitation Contribution (+/-): 3.1139 % / 3.0026 %
||T1||/||T2|| : 3.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.649038 |
| 3 3 | 1 1 | 197 | | 0.649038 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052381 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051649 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052381 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051649 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5678 %
Double Excitation Contribution (+/-): 1.8710 % / 4.5612 %
||T1||/||T2|| : 3.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.651848 |
| 3 3 | 1 1 | 197 | | -0.651848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051757 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053528 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051757 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053528 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.105070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3999 %
Double Excitation Contribution (+/-): 0.3313 % / 1.2688 %
||T1||/||T2|| : 7.8420
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 | | 0.586598 |
| 1 1 | 2 3 | 112 | | -0.567261 |
| 1 1 | 3 3 | 113 | | -0.544058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.005786 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006484 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009059 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | -0.012900 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.012065 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.013918 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.011245 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.007130 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007225 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.011644 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.018405 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005259 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | 0.006058 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005333 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.008965 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006219 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005263 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.006016 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005924 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.006750 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.005644 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.005092 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.013817 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.005593 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.010145 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005133 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | -0.006790 |
| 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.005620 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.005679 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.007317 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.008238 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006822 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006236 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009643 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.006241 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.011525 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015565 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021700 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.006975 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.006298 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.007876 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.006225 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.015097 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.019096 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005966 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005731 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.007005 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.005725 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013154 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.019158 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005125 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.005825 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | -0.007390 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005715 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.006027 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015565 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021700 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.006975 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.006298 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.007876 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.006225 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.015097 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.019096 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005966 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005731 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.007005 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.005725 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013154 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.019158 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005125 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.005825 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | -0.007390 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005715 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.006027 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.005370 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.020381 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009894 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012665 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008504 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011063 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005550 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.007039 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005483 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.007066 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006374 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.012594 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007066 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006100 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005754 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | 0.005963 |
| 1 2 2 1 | 3 1 1 2 | 96 32 | (-) 30470 | 0.005130 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.009422 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | 0.011099 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.007789 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005279 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005296 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.020381 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009894 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012665 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008504 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011063 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005550 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.007039 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005483 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.007066 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006374 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.012594 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007066 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006100 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005754 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | 0.005963 |
| 1 3 3 1 | 3 1 1 2 | 112 32 | (-) 45656 | 0.005130 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.009422 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | 0.011099 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.007789 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005279 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.005060
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= 0.236625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231343 6.295171
2 0.236727 6.441661
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= 0.236727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231344 6.295203
2 0.236728 6.441692
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.224936564521229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9060 %
Double Excitation Contribution (+/-): 3.0988 % / 2.9952 %
||T1||/||T2|| : 3.9255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.649127 |
| 3 3 | 1 1 | 197 | | 0.649127 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052301 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051570 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052301 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051570 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5910 %
Double Excitation Contribution (+/-): 1.8647 % / 4.5443 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.651944 |
| 3 3 | 1 1 | 197 | | -0.651944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.051672 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.053454 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.051672 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.053454 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.104695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050632
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231413 6.297057
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.230251780529187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9238 %
Double Excitation Contribution (+/-): 3.0867 % / 2.9895 %
||T1||/||T2|| : 3.9316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.649198 |
| 3 3 | 1 1 | 197 | | 0.649198 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.052237 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051508 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.052237 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.051508 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049300
*******************************************************************************
--------------------------
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= 0.376573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019041661 5.4940918363
2 0.3284792832 8.9383759798
3 0.3539030636 9.6301922380
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.259760217468738
@@ 2 2 -124.133185100345003
@@ 2 3 -124.107761319881476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1925 %
Double Excitation Contribution : 9.8075 %
||T1||/||T2|| : 3.0325
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 | | -0.207585 |
| 2 1 | 1 3 | 63 | | 0.879537 |
| 2 1 | 2 3 | 64 | | -0.250777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070160 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064859 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069783 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105743 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0403 %
Double Excitation Contribution : 18.9597 %
||T1||/||T2|| : 2.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.545128 |
| 1 2 | 2 1 | 95 | | 0.488805 |
| 1 2 | 3 1 | 96 | | 0.412041 |
| 2 1 | 1 2 | 32 | | -0.281932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092805 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.140616 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.180045
Printed all double excitations greater than 0.087085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5553 %
Double Excitation Contribution : 26.4447 %
||T1||/||T2|| : 1.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.212317 |
| 1 2 | 2 1 | 95 | | 0.188115 |
| 2 1 | 1 2 | 32 | | 0.719610 |
| 2 1 | 2 2 | 33 | | -0.187548 |
| 2 1 | 1 3 | 63 | | 0.244286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115892 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.166949 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179149 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.166369 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.198733 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.113038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.171529
Printed all double excitations greater than 0.102849
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= 0.353903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202020 5.497253
2 0.328730 8.945188
3 0.354386 9.643322
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= 0.354386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202018 5.497183
2 0.328724 8.945034
3 0.354375 9.643025
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.107289729163099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2549 %
Double Excitation Contribution : 9.7451 %
||T1||/||T2|| : 3.0433
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 | | -0.207387 |
| 2 1 | 1 3 | 63 | | 0.879901 |
| 2 1 | 2 3 | 64 | | -0.250914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.069457 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064643 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069559 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105451 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2885 %
Double Excitation Contribution : 18.7115 %
||T1||/||T2|| : 2.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.546679 |
| 1 2 | 2 1 | 95 | | 0.490604 |
| 1 2 | 3 1 | 96 | | 0.413106 |
| 2 1 | 1 2 | 32 | | -0.278692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092554 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.137813 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.180320
Printed all double excitations greater than 0.086514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8434 %
Double Excitation Contribution : 26.1566 %
||T1||/||T2|| : 1.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.210301 |
| 1 2 | 2 1 | 95 | | 0.186279 |
| 2 1 | 1 2 | 32 | | 0.722788 |
| 2 1 | 2 2 | 33 | | -0.188368 |
| 2 1 | 1 3 | 63 | | 0.244627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116254 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.167145 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179669 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.163833 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.196655 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.111669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.171864
Printed all double excitations greater than 0.102287
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= 0.328724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202147 5.500705
2 0.328994 8.952378
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= 0.328994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202146 5.500668
2 0.328991 8.952299
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.132673455470083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
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 | | -0.207136 |
| 2 1 | 1 3 | 63 | | 0.880308 |
| 2 1 | 2 3 | 64 | | -0.251056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068715 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064413 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069310 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105143 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5507 %
Double Excitation Contribution : 18.4493 %
||T1||/||T2|| : 2.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.548189 |
| 1 2 | 2 1 | 95 | | 0.492780 |
| 1 2 | 3 1 | 96 | | 0.414137 |
| 2 1 | 1 2 | 32 | | -0.275136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | -0.092248 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.134773 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.095471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.180611
Printed all double excitations greater than 0.085905
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202730 5.516575
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202729 5.516536
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.258935394242656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
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 | | -0.206180 |
| 2 1 | 1 3 | 63 | | 0.882012 |
| 2 1 | 2 3 | 64 | | -0.251696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065428 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.063396 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068220 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.103765 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.072934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
*******************************************************************************
--------------------------
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= 0.327803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197953086 3.2597961679
2 0.2998333565 8.1588806626
3 0.3197684756 8.7013428472
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.341869074964933
@@ 2 2 -124.161831027032008
@@ 2 3 -124.141895907952204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9284 %
Double Excitation Contribution (+/-): 0.1875 % / 0.8841 %
||T1||/||T2|| : 9.6084
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 | | 0.915853 |
| 2 1 | 2 3 | 64 | | -0.345110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021402 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021656 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1989 %
Double Excitation Contribution (+/-): 1.4999 % / 6.3011 %
||T1||/||T2|| : 3.4378
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 | | 0.854973 |
| 2 1 | 2 2 | 33 | | -0.289846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058221 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.074061 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.078052 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.095935 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071046 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7263 %
Double Excitation Contribution (+/-): 0.9417 % / 4.3320 %
||T1||/||T2|| : 4.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.597030 |
| 1 2 | 2 1 | 95 | | -0.537053 |
| 1 2 | 3 1 | 96 | | -0.466965 |
| 2 1 | 1 2 | 32 | | 0.219548 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.047577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045929
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= 0.319768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119805 3.260067
2 0.299974 8.162703
3 0.319831 8.703048
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.141833261149586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9305 %
Double Excitation Contribution (+/-): 0.1869 % / 0.8826 %
||T1||/||T2|| : 9.6176
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 | | 0.915851 |
| 2 1 | 2 3 | 64 | | -0.345129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021344 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021636 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2572 %
Double Excitation Contribution (+/-): 1.4837 % / 6.2591 %
||T1||/||T2|| : 3.4518
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 | | 0.854813 |
| 2 1 | 2 2 | 33 | | -0.289817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058129 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073947 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.077275 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.095175 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070912 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.192101
Printed all double excitations greater than 0.055652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7483 %
Double Excitation Contribution (+/-): 0.9362 % / 4.3156 %
||T1||/||T2|| : 4.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.596783 |
| 1 2 | 2 1 | 95 | | -0.536985 |
| 1 2 | 3 1 | 96 | | -0.466673 |
| 2 1 | 1 2 | 32 | | 0.221220 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.047482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045833
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= 0.299974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119832 3.260798
2 0.300285 8.171168
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= 0.300285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119832 3.260804
2 0.300286 8.171198
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.161378386217820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.1854 % / 0.8781 %
||T1||/||T2|| : 9.6452
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 | | 0.915837 |
| 2 1 | 2 3 | 64 | | -0.345209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021191 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021601 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020654 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.023132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4035 %
Double Excitation Contribution (+/-): 1.4402 % / 6.1563 %
||T1||/||T2|| : 3.4877
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 | | 0.854605 |
| 2 1 | 2 2 | 33 | | -0.289752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058116 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073925 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.075167 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.093010 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070615 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.061797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055124
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120048 3.266676
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120048 3.266680
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 -124.341616113825495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9821 %
Double Excitation Contribution (+/-): 0.1746 % / 0.8433 %
||T1||/||T2|| : 9.8611
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 | | 0.915732 |
| 2 1 | 2 3 | 64 | | -0.345806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021290 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020583 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.021687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020178
*******************************************************************************
--------------------------
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= 0.376573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019041661 5.4940918363
2 0.3284792832 8.9383759798
3 0.3539030636 9.6301922380
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.259760217468752
@@ 3 2 -124.133185100345017
@@ 3 3 -124.107761319881476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1925 %
Double Excitation Contribution : 9.8075 %
||T1||/||T2|| : 3.0325
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 | | -0.207585 |
| 3 1 | 1 3 | 63 | | 0.879537 |
| 3 1 | 2 3 | 64 | | -0.250777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077178 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064859 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069783 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105743 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0403 %
Double Excitation Contribution : 18.9597 %
||T1||/||T2|| : 2.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.545128 |
| 1 3 | 2 1 | 111 | | 0.488805 |
| 1 3 | 3 1 | 112 | | 0.412041 |
| 3 1 | 1 2 | 32 | | -0.281932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.140616 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092805 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.180045
Printed all double excitations greater than 0.087085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5553 %
Double Excitation Contribution : 26.4447 %
||T1||/||T2|| : 1.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.212317 |
| 1 3 | 2 1 | 111 | | 0.188115 |
| 3 1 | 1 2 | 32 | | 0.719610 |
| 3 1 | 2 2 | 33 | | -0.187548 |
| 3 1 | 1 3 | 63 | | 0.244286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115892 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.166949 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179149 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.198733 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.166369 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.113038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.171529
Printed all double excitations greater than 0.102849
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= 0.353903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202020 5.497253
2 0.328730 8.945188
3 0.354386 9.643322
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= 0.354386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202018 5.497183
2 0.328724 8.945034
3 0.354375 9.643025
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.107289729163099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2549 %
Double Excitation Contribution : 9.7451 %
||T1||/||T2|| : 3.0433
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 | | -0.207387 |
| 3 1 | 1 3 | 63 | | 0.879901 |
| 3 1 | 2 3 | 64 | | -0.250914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076559 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064643 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069559 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105451 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.069457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2885 %
Double Excitation Contribution : 18.7115 %
||T1||/||T2|| : 2.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.546679 |
| 1 3 | 2 1 | 111 | | 0.490604 |
| 1 3 | 3 1 | 112 | | 0.413106 |
| 3 1 | 1 2 | 32 | | -0.278692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.137813 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092554 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.180320
Printed all double excitations greater than 0.086514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8434 %
Double Excitation Contribution : 26.1566 %
||T1||/||T2|| : 1.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.210301 |
| 1 3 | 2 1 | 111 | | 0.186279 |
| 3 1 | 1 2 | 32 | | 0.722788 |
| 3 1 | 2 2 | 33 | | -0.188368 |
| 3 1 | 1 3 | 63 | | 0.244627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116254 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.167145 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.179669 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.196655 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.163833 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.111669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.171864
Printed all double excitations greater than 0.102287
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= 0.328724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202147 5.500705
2 0.328994 8.952378
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= 0.328994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202146 5.500668
2 0.328991 8.952299
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.132673455470098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3227 %
Double Excitation Contribution : 9.6773 %
||T1||/||T2|| : 3.0551
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 | | -0.207136 |
| 3 1 | 1 3 | 63 | | 0.880308 |
| 3 1 | 2 3 | 64 | | -0.251056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075899 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.064413 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.069310 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.105143 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.068715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5507 %
Double Excitation Contribution : 18.4493 %
||T1||/||T2|| : 2.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.548189 |
| 1 3 | 2 1 | 111 | | 0.492780 |
| 1 3 | 3 1 | 112 | | 0.414137 |
| 3 1 | 1 2 | 32 | | -0.275136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.134773 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | -0.092248 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.095471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.180611
Printed all double excitations greater than 0.085905
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202730 5.516575
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202729 5.516536
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.258935394242656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
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 | | -0.206180 |
| 3 1 | 1 3 | 63 | | 0.882012 |
| 3 1 | 2 3 | 64 | | -0.251696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072934 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.063396 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.068220 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.103765 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
*******************************************************************************
--------------------------
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= 0.327803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197953086 3.2597961679
2 0.2998333565 8.1588806626
3 0.3197684756 8.7013428472
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.341869074964933
@@ 3 2 -124.161831027032022
@@ 3 3 -124.141895907952204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9284 %
Double Excitation Contribution (+/-): 0.1875 % / 0.8841 %
||T1||/||T2|| : 9.6084
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 | | 0.915853 |
| 3 1 | 2 3 | 64 | | -0.345110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021656 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023352 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1989 %
Double Excitation Contribution (+/-): 1.4999 % / 6.3011 %
||T1||/||T2|| : 3.4378
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 | | 0.854973 |
| 3 1 | 2 2 | 33 | | -0.289846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058221 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.074061 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071046 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.095935 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.078052 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7263 %
Double Excitation Contribution (+/-): 0.9417 % / 4.3320 %
||T1||/||T2|| : 4.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.597030 |
| 1 3 | 2 1 | 111 | | -0.537053 |
| 1 3 | 3 1 | 112 | | -0.466965 |
| 3 1 | 1 2 | 32 | | 0.219548 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.047577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194655
Printed all double excitations greater than 0.045929
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= 0.319768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119805 3.260067
2 0.299974 8.162703
3 0.319831 8.703048
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.141833261149600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9305 %
Double Excitation Contribution (+/-): 0.1869 % / 0.8826 %
||T1||/||T2|| : 9.6176
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 | | 0.915851 |
| 3 1 | 2 3 | 64 | | -0.345129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021636 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023301 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2572 %
Double Excitation Contribution (+/-): 1.4837 % / 6.2591 %
||T1||/||T2|| : 3.4518
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 | | 0.854813 |
| 3 1 | 2 2 | 33 | | -0.289817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058129 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073947 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070912 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.095175 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.077275 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.192101
Printed all double excitations greater than 0.055652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7483 %
Double Excitation Contribution (+/-): 0.9362 % / 4.3156 %
||T1||/||T2|| : 4.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.596783 |
| 1 3 | 2 1 | 111 | | -0.536985 |
| 1 3 | 3 1 | 112 | | -0.466673 |
| 3 1 | 1 2 | 32 | | 0.221220 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.047482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045833
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= 0.299974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119832 3.260798
2 0.300285 8.171168
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= 0.300285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119832 3.260804
2 0.300286 8.171198
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.161378386217834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.1854 % / 0.8781 %
||T1||/||T2|| : 9.6452
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 | | 0.915837 |
| 3 1 | 2 3 | 64 | | -0.345209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021601 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020654 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023132 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4035 %
Double Excitation Contribution (+/-): 1.4402 % / 6.1563 %
||T1||/||T2|| : 3.4877
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 | | 0.854605 |
| 3 1 | 2 2 | 33 | | -0.289752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.058116 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.073925 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.070615 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.093010 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.075167 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.061797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055124
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120048 3.266676
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120048 3.266680
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 -124.341616113825495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9821 %
Double Excitation Contribution (+/-): 0.1746 % / 0.8433 %
||T1||/||T2|| : 9.8611
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 | | 0.915732 |
| 3 1 | 2 3 | 64 | | -0.345806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.021290 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020583 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.021687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020178
*******************************************************************************
--------------------------
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= 0.413542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2342477122 6.3742044958
2 0.2370344408 6.4500352391
3 0.3647346477 9.9249346327
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.227416671372680
@@ 4 2 -124.224629942749687
@@ 4 3 -124.096929735849329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5389 %
Double Excitation Contribution : 19.4611 %
||T1||/||T2|| : 2.0343
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 | | 0.604646 |
| 2 3 | 2 1 | 81 | | -0.179592 |
| 3 2 | 1 1 | 49 | | 0.604646 |
| 3 2 | 2 1 | 50 | | -0.179592 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.103405 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.103405 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.119663 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115777 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115777 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.119663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.179487
Printed all double excitations greater than 0.088229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5177 %
Double Excitation Contribution : 18.4823 %
||T1||/||T2|| : 2.1001
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 | | -0.608548 |
| 3 2 | 1 1 | 49 | | 0.608548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.087579 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.103954 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087579 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.103954 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115079 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.115079 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115079 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.115079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.180574
Printed all double excitations greater than 0.085982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2456 %
Double Excitation Contribution : 92.7544 %
||T1||/||T2|| : 0.2795
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 | | 0.056016 |
| 3 2 | 1 1 | 49 | | 0.056016 |
| 4 1 | 1 3 | 33 | | -0.235791 |
| 4 1 | 2 3 | 34 | | 0.091831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.846637 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.278796 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.278796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.053835
Printed all double excitations greater than 0.192618
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= 0.364735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235349 6.404158
2 0.238079 6.478470
3 0.366228 9.965582
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= 0.366228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235312 6.403172
2 0.238044 6.477507
3 0.366184 9.964379
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.095480173796517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0507 %
Double Excitation Contribution : 18.9493 %
||T1||/||T2|| : 2.0681
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 | | 0.606716 |
| 3 2 | 1 1 | 49 | | 0.606716 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102232 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102232 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.117032 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.112978 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.112978 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.117032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9000
Printed all single excitations greater than 0.180056
Printed all double excitations greater than 0.087062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0367 %
Double Excitation Contribution : 17.9633 %
||T1||/||T2|| : 2.1370
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 | | -0.610644 |
| 3 2 | 1 1 | 49 | | 0.610644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.086358 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102818 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.086358 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.102818 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.112145 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.112145 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.112145 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.112145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9122
Printed all single excitations greater than 0.181148
Printed all double excitations greater than 0.084766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3696 %
Double Excitation Contribution : 92.6304 %
||T1||/||T2|| : 0.2821
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 | | 0.056570 |
| 3 2 | 1 1 | 49 | | 0.056570 |
| 4 1 | 1 3 | 33 | | -0.237986 |
| 4 1 | 2 3 | 34 | | 0.092308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.845773 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.278959 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.278959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.054294
Printed all double excitations greater than 0.192489
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= 0.238044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237832 6.471735
2 0.240438 6.542647
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= 0.240438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237790 6.470601
2 0.240397 6.541529
Converged root to diff. 0.000041 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.221267602054269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2049 %
Double Excitation Contribution : 17.7951 %
||T1||/||T2|| : 2.1493
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 | | 0.611378 |
| 3 2 | 1 1 | 49 | | 0.611378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099454 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.099454 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111024 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106628 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106628 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9026
Printed all single excitations greater than 0.181334
Printed all double excitations greater than 0.084368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2040 %
Double Excitation Contribution : 16.7960 %
||T1||/||T2|| : 2.2257
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 | | -0.615322 |
| 3 2 | 1 1 | 49 | | 0.615322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.083458 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.100094 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.083458 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.100094 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105500 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.105500 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105500 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.105500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.182432
Printed all double excitations greater than 0.081966
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237835 6.471818
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.223829454608492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2256 %
Double Excitation Contribution : 17.7744 %
||T1||/||T2|| : 2.1508
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 | | 0.611456 |
| 3 2 | 1 1 | 49 | | 0.611456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099408 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.099408 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.110906 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106505 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106505 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.110906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.181357
Printed all double excitations greater than 0.084319
*******************************************************************************
--------------------------
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= 0.393805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340994757 6.3701707754
2 0.2358751611 6.4184896352
3 0.3250414185 8.8448269239
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.227564907873756
@@ 4 2 -124.225789222396656
@@ 4 3 -124.136622964997315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9546 %
Double Excitation Contribution (+/-): 2.0301 % / 5.0153 %
||T1||/||T2|| : 3.6323
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 | | 0.649292 |
| 3 2 | 1 1 | 49 | | 0.649292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.053854 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055504 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.053854 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055504 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059508 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.055455 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.055455 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3606 %
Double Excitation Contribution (+/-): 2.0963 % / 5.5431 %
||T1||/||T2|| : 3.4771
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 | | -0.647816 |
| 3 2 | 1 1 | 49 | | 0.647816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055821 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.055821 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.062724 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.056588 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056588 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.062724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3776 %
Double Excitation Contribution (+/-): 9.7874 % / 85.8350 %
||T1||/||T2|| : 0.2140
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 | | -0.141578 |
| 3 2 | 1 1 | 49 | | 0.141578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.266902 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.792404 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.284333 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.284333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.041845
Printed all double excitations greater than 0.195573
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= 0.325041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235332 6.403703
2 0.237250 6.455905
3 0.327835 8.920852
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= 0.327835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235275 6.402157
2 0.237189 6.454232
3 0.327726 8.917889
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= 0.327726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235274 6.402122
2 0.237187 6.454199
3 0.327731 8.918004
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.133933742468514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2482 %
Double Excitation Contribution (+/-): 1.9536 % / 4.7982 %
||T1||/||T2|| : 3.7163
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 | | 0.650527 |
| 3 2 | 1 1 | 49 | | 0.650527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.052852 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.054601 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.052852 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.054601 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057238 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053007 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053007 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.193130
Printed all double excitations greater than 0.051969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6713 %
Double Excitation Contribution (+/-): 2.0152 % / 5.3136 %
||T1||/||T2|| : 3.5560
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 | | -0.649124 |
| 3 2 | 1 1 | 49 | | 0.649124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.054884 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054884 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060641 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.054202 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054202 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4295 %
Double Excitation Contribution (+/-): 9.5692 % / 86.0014 %
||T1||/||T2|| : 0.2153
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 | | -0.142513 |
| 3 2 | 1 1 | 49 | | 0.142513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.263703 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.793808 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285127 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.042093
Printed all double excitations greater than 0.195520
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= 0.237187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236728 6.441685
2 0.238808 6.498294
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= 0.238808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236698 6.440889
2 0.238775 6.497392
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.222889613789661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5848 %
Double Excitation Contribution (+/-): 1.8658 % / 4.5494 %
||T1||/||T2|| : 3.8194
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 | | 0.651929 |
| 3 2 | 1 1 | 49 | | 0.651929 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051682 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053477 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051682 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.053477 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054614 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0277 %
Double Excitation Contribution (+/-): 1.9221 % / 5.0502 %
||T1||/||T2|| : 3.6527
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 | | -0.650626 |
| 3 2 | 1 1 | 49 | | 0.650626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053732 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.053732 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058200 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.058200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052810
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236736 6.441921
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.224928127403913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5906 %
Double Excitation Contribution (+/-): 1.8643 % / 4.5451 %
||T1||/||T2|| : 3.8213
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 | | 0.651950 |
| 3 2 | 1 1 | 49 | | 0.651950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051665 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.053457 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051665 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.053457 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054569 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050633
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0673243470
Total MP2 energy: -124.4343247468
Total CC2 energy: -124.4460602320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2230112 | 6.06844 | 48945.296 | 90.12 |
| ^1A1 | 2 | 0.2245286 | 6.10973 | 49278.336 | 87.75 |
| ^1A1 | 3 | 0.3333906 | 9.07202 | 73170.782 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2168900 | 5.90188 | 47601.845 | 96.25 |
| ^3A1 | 2 | 0.2217384 | 6.03381 | 48665.942 | 96.01 |
| ^3A1 | 3 | 0.2427618 | 6.60589 | 53280.067 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1989818 | 5.41457 | 43671.452 | 94.10 |
| ^1B1 | 2 | 0.3323710 | 9.04427 | 72947.001 | 91.13 |
| ^1B1 | 3 | 0.3701811 | 10.07314 | 81245.371 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1097411 | 2.98621 | 24085.394 | 99.40 |
| ^3B1 | 2 | 0.3054765 | 8.31244 | 67044.339 | 97.07 |
| ^3B1 | 3 | 0.3207146 | 8.72709 | 70388.720 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1989818 | 5.41457 | 43671.452 | 94.10 |
| ^1B2 | 2 | 0.3323710 | 9.04427 | 72947.001 | 91.13 |
| ^1B2 | 3 | 0.3701811 | 10.07314 | 81245.371 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1097411 | 2.98621 | 24085.394 | 99.40 |
| ^3B2 | 2 | 0.3054765 | 8.31244 | 67044.339 | 97.07 |
| ^3B2 | 3 | 0.3207146 | 8.72709 | 70388.720 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2230112 | 6.06844 | 48945.307 | 88.25 |
| ^1A2 | 2 | 0.2248038 | 6.11722 | 49338.722 | 88.91 |
| ^1A2 | 3 | 0.4617218 | 12.56409 | 101336.210 | 88.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2217403 | 6.03386 | 48666.363 | 96.01 |
| ^3A2 | 2 | 0.2245404 | 6.11005 | 49280.915 | 95.75 |
| ^3A2 | 3 | 0.4623346 | 12.58076 | 101470.706 | 95.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2230490508
2 ^1A1 -124.2215316100
3 ^1A1 -124.1126696170
1 ^3A1 -124.2291702667
2 ^3A1 -124.2243218817
3 ^3A1 -124.2032983826
1 ^1B1 -124.2470784529
2 ^1B1 -124.1136892355
3 ^1B1 -124.0758790824
1 ^3B1 -124.3363190997
2 ^3B1 -124.1405837443
3 ^3B1 -124.1253456236
1 ^1B2 -124.2470784529
2 ^1B2 -124.1136892355
3 ^1B2 -124.0758790824
1 ^3B2 -124.3363190997
2 ^3B2 -124.1405837443
3 ^3B2 -124.1253456236
1 ^1A2 -124.2230490004
2 ^1A2 -124.2212564711
3 ^1A2 -123.9843384802
1 ^3A2 -124.2243199629
2 ^3A2 -124.2215198615
3 ^3A2 -123.9837256720
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.4460602320
Total CCSD energy: -124.4421944830
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2608110 | 7.09703 | 57241.408 | 91.99 |
| ^1A1 | 2 | 0.2777334 | 7.55751 | 60955.426 | 92.38 |
| ^1A1 | 3 | 0.3479579 | 9.46842 | 76367.923 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2450370 | 6.66780 | 53779.398 | 98.77 |
| ^3A1 | 2 | 0.2495915 | 6.79173 | 54779.001 | 97.78 |
| ^3A1 | 3 | 0.2568034 | 6.98798 | 56361.831 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2060682 | 5.60740 | 45226.751 | 93.22 |
| ^1B1 | 2 | 0.3399809 | 9.25135 | 74617.176 | 91.24 |
| ^1B1 | 3 | 0.3765727 | 10.24706 | 82648.157 | 87.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1181259 | 3.21437 | 25925.644 | 99.31 |
| ^3B1 | 2 | 0.3147167 | 8.56388 | 69072.339 | 97.23 |
| ^3B1 | 3 | 0.3278026 | 8.91996 | 71944.365 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2060682 | 5.60740 | 45226.751 | 93.22 |
| ^1B2 | 2 | 0.3399809 | 9.25135 | 74617.176 | 91.24 |
| ^1B2 | 3 | 0.3765727 | 10.24706 | 82648.157 | 87.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1181259 | 3.21437 | 25925.644 | 99.31 |
| ^3B2 | 2 | 0.3147167 | 8.56388 | 69072.339 | 97.23 |
| ^3B2 | 3 | 0.3278026 | 8.91996 | 71944.365 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2608117 | 7.09705 | 57241.560 | 91.22 |
| ^1A2 | 2 | 0.2629459 | 7.15512 | 57709.950 | 92.30 |
| ^1A2 | 3 | 0.4135424 | 11.25306 | 90762.071 | 12.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2568023 | 6.98795 | 56361.594 | 97.23 |
| ^3A2 | 2 | 0.2606357 | 7.09226 | 57202.920 | 96.86 |
| ^3A2 | 3 | 0.3938055 | 10.71599 | 86430.311 | 4.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1813834340
2 ^1A1 -124.1644611253
3 ^1A1 -124.0942366210
1 ^3A1 -124.1971575118
2 ^3A1 -124.1926029879
3 ^3A1 -124.1853910841
1 ^1B1 -124.2361262422
2 ^1B1 -124.1022136087
3 ^1B1 -124.0656217672
1 ^3B1 -124.3240685565
2 ^3B1 -124.1274777484
3 ^3B1 -124.1143918358
1 ^1B2 -124.2361262422
2 ^1B2 -124.1022136087
3 ^1B2 -124.0656217672
1 ^3B2 -124.3240685565
2 ^3B2 -124.1274777484
3 ^3B2 -124.1143918358
1 ^1A2 -124.1813827426
2 ^1A2 -124.1792486028
3 ^1A2 -124.0286520555
1 ^3A2 -124.1853921635
2 ^3A2 -124.1815588009
3 ^3A2 -124.0483890055
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.4421944830
Total CC3 energy: -124.4616643835
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2378327 | 6.47176 | 52198.247 | 84.42 |
| ^1A1 | 2 | 0.2452690 | 6.67411 | 53830.332 | 81.38 |
| ^1A1 | 3 | 0.3378793 | 9.19416 | 74155.927 | 88.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2314126 | 6.29706 | 50789.195 | 93.92 |
| ^3A1 | 2 | 0.2367278 | 6.44169 | 51955.750 | 93.59 |
| ^3A1 | 3 | 0.2434938 | 6.62580 | 53440.706 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2027290 | 5.51654 | 44493.870 | 90.61 |
| ^1B1 | 2 | 0.3289909 | 8.95230 | 72205.162 | 81.55 |
| ^1B1 | 3 | 0.3543747 | 9.64302 | 77776.246 | 73.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1200483 | 3.26668 | 26347.549 | 98.98 |
| ^3B1 | 2 | 0.3002860 | 8.17120 | 65905.158 | 92.40 |
| ^3B1 | 3 | 0.3198311 | 8.70305 | 70194.817 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2027290 | 5.51654 | 44493.870 | 90.61 |
| ^1B2 | 2 | 0.3289909 | 8.95230 | 72205.162 | 81.55 |
| ^1B2 | 3 | 0.3543747 | 9.64302 | 77776.246 | 73.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1200483 | 3.26668 | 26347.549 | 98.98 |
| ^3B2 | 2 | 0.3002860 | 8.17120 | 65905.158 | 92.40 |
| ^3B2 | 3 | 0.3198311 | 8.70305 | 70194.817 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2378349 | 6.47182 | 52198.733 | 82.23 |
| ^1A2 | 2 | 0.2403968 | 6.54153 | 52760.995 | 83.20 |
| ^1A2 | 3 | 0.3661842 | 9.96438 | 80368.144 | 7.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2367363 | 6.44192 | 51957.602 | 93.59 |
| ^3A2 | 2 | 0.2387748 | 6.49739 | 52405.004 | 93.03 |
| ^3A2 | 3 | 0.3277306 | 8.91800 | 71928.561 | 4.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2238316661
2 ^1A1 -124.2163953423
3 ^1A1 -124.1237851140
1 ^3A1 -124.2302517805
2 ^3A1 -124.2249365645
3 ^3A1 -124.2181706104
1 ^1B1 -124.2589353942
2 ^1B1 -124.1326734555
3 ^1B1 -124.1072897292
1 ^3B1 -124.3416161138
2 ^3B1 -124.1613783862
3 ^3B1 -124.1418332611
1 ^1B2 -124.2589353942
2 ^1B2 -124.1326734555
3 ^1B2 -124.1072897292
1 ^3B2 -124.3416161138
2 ^3B2 -124.1613783862
3 ^3B2 -124.1418332611
1 ^1A2 -124.2238294546
2 ^1A2 -124.2212676021
3 ^1A2 -124.0954801738
1 ^3A2 -124.2249281274
2 ^3A2 -124.2228896138
3 ^3A2 -124.1339337425
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 53311.636 13456.662
Date and time (Linux) : Wed Jan 22 17:26:57 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 48 minutes 39 seconds
Total wall time used in DALTON: 3 hours 44 minutes 19 seconds
Date and time (Linux) : Wed Jan 22 17:26:57 2020
Host name : nazare040.cluster
Reference in New Issue Copy Permalink