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BSE-PES/Data/diatomics/BF/QZ/bf_bf-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:56:27 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*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 4.09 seconds
Total CPU time used in HERMIT: 4.38 seconds
Total wall time used in HERMIT: 1.11 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 09:56:29 2020
Host name : nazare070.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
-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 1.13 seconds
WALL time used in FORMSUP is 0.55 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 : 2.323 0.846
.-----------------------------------.
| --- 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 09:56:29 2020
Host name : nazare070.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 : 2.42 seconds
Total wall time used in SIRIUS : 0.87 seconds
Date and time (Linux) : Wed Jan 22 09:56:29 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5006627517639828
Iter. 1: Coupled cluster CC2 energy : -124.5000344209244076
Iter. 2: Coupled cluster CC2 energy : -124.5073413589607014
Iter. 3: Coupled cluster CC2 energy : -124.5112914304218918
Iter. 4: Coupled cluster CC2 energy : -124.5122726058251743
Iter. 5: Coupled cluster CC2 energy : -124.5124937354352994
Iter. 6: Coupled cluster CC2 energy : -124.5126271358750927
Iter. 7: Coupled cluster CC2 energy : -124.5126674365567396
Iter. 8: Coupled cluster CC2 energy : -124.5126598569217293
Iter. 9: Coupled cluster CC2 energy : -124.5126587455927307
Iter. 10: Coupled cluster CC2 energy : -124.5126577693285839
Iter. 11: Coupled cluster CC2 energy : -124.5126574368619146
Iter. 12: Coupled cluster CC2 energy : -124.5126568828498250
Iter. 13: Coupled cluster CC2 energy : -124.5126566315750409
Iter. 14: Coupled cluster CC2 energy : -124.5126564246166794
Iter. 15: Coupled cluster CC2 energy : -124.5126563566875575
Iter. 16: Coupled cluster CC2 energy : -124.5126563385656908
Iter. 17: Coupled cluster CC2 energy : -124.5126563413977152
CC2 energy converged to within 0.10D-07 is -124.512656341398
Final 2-norm of the CC vector function: 5.92771368D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total MP2 energy: -124.5006627518
Total CC2 energy: -124.5126563414
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226919134 6.0597552165
2 0.2241694068 6.0999598559
3 0.3331740029 9.0661258005
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.289964427977210
@@ 1 2 -124.288486934621716
@@ 1 3 -124.179482338542087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0965 %
Double Excitation Contribution : 9.9035 %
||T1||/||T2|| : 3.0162
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 | 276 | | 0.642560 |
| 3 3 | 1 1 | 307 | | -0.642518 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.066791 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.066786 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101236 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.189838
Printed all double excitations greater than 0.062940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7377 %
Double Excitation Contribution : 12.2623 %
||T1||/||T2|| : 2.6749
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 | 276 | | 0.619896 |
| 3 3 | 1 1 | 307 | | 0.619972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098894 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.167147 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.187337
Printed all double excitations greater than 0.070035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6581 %
Double Excitation Contribution : 5.3419 %
||T1||/||T2|| : 4.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.805572 |
| 1 1 | 2 5 | 222 | | -0.386287 |
| 1 1 | 3 5 | 223 | | -0.278933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.050360 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.056318 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.056318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046225
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2165904218 5.8937251844
2 0.2214309254 6.0254419878
3 0.2423715801 6.5952661884
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.296065919574772
@@ 1 2 -124.291225415970217
@@ 1 3 -124.270284761270801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2428 %
Double Excitation Contribution (+/-): 1.9241 % / 1.8331 %
||T1||/||T2|| : 5.0612
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 | 276 | | 0.662393 |
| 3 3 | 1 1 | 307 | | 0.662452 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.078945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9982 %
Double Excitation Contribution (+/-): 1.2269 % / 2.7749 %
||T1||/||T2|| : 4.8978
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 | 276 | | 0.663313 |
| 3 3 | 1 1 | 307 | | -0.663190 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.087794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1307 %
Double Excitation Contribution (+/-): 0.2598 % / 0.6095 %
||T1||/||T2|| : 10.6788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.581929 |
| 1 1 | 2 5 | 222 | | -0.578329 |
| 1 1 | 3 5 | 223 | | -0.547297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.006188 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.005104 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006908 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.006614 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.008855 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.009086 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.010272 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004239 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | -0.004050 |
| 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | -0.005212 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.010063 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007148 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.004028 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.006573 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.005165 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.012320 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.005038 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005073 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004051 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.004403 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004069 |
| 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004071 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005853 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004812 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.004185 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.010616 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006789 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.003833 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.004305 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.004603 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.005944 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.004560 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003839 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005564 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.007913 |
| 1 1 1 1 | 15 3 5 5 | 235 223 | (-) 27718 | -0.004055 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.013812 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.014860 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006049 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.006851 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.006489 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006980 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.012810 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.014681 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.003733 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005857 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006605 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.006242 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006806 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.010823 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.010981 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.004658 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.005350 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004905 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005176 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.003791 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004022 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (+) 38185 | -0.003764 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | -0.004308 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.013812 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.014861 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006049 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.006851 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.006489 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006980 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.012810 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.014681 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.003733 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005857 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006605 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.006242 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006806 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.010823 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.010982 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.004658 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.005349 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004905 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005176 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.003791 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004022 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (+) 47206 | -0.003764 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | -0.004308 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.006539 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.006127 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.004438 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004472 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.003859 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.007820 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.005158 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.006539 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.006127 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.004438 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004472 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.003859 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.007820 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.005159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1982255978 5.3939929010
2 0.3321630363 9.0386160012
3 0.3688516743 10.0369646247
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.314430743632755
@@ 2 2 -124.180493305093151
@@ 2 3 -124.143804667139918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1156 %
Double Excitation Contribution : 5.8844 %
||T1||/||T2|| : 3.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.233389 |
| 2 1 | 1 5 | 125 | | 0.893797 |
| 2 1 | 2 5 | 126 | | -0.256461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.053937 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069940 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064914 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194026
Printed all double excitations greater than 0.048516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1219 %
Double Excitation Contribution : 8.8781 %
||T1||/||T2|| : 3.2037
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 | 156 | | -0.596989 |
| 1 2 | 2 1 | 157 | | 0.608637 |
| 1 2 | 3 1 | 158 | | 0.371821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.081253 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.068853 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.083628 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.069356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2666 %
Double Excitation Contribution : 7.7334 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.860918 |
| 2 1 | 2 4 | 95 | | -0.230563 |
| 2 1 | 1 5 | 125 | | 0.285580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055830 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.060558 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.079097 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065927 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.065206 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.057722 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.073056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1095136296 2.9800174521
2 0.3050652173 8.3012468374
3 0.3205014923 8.7212892477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.403142711769050
@@ 2 2 -124.207591124086164
@@ 2 3 -124.192154849066441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3934 %
Double Excitation Contribution (+/-): 0.1484 % / 0.4582 %
||T1||/||T2|| : 12.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.915186 |
| 2 1 | 2 5 | 126 | | -0.353136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015592 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0603 %
Double Excitation Contribution (+/-): 0.7922 % / 2.1475 %
||T1||/||T2|| : 5.7461
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 | 156 | | -0.236733 |
| 1 2 | 2 1 | 157 | | 0.207637 |
| 2 1 | 1 4 | 94 | | 0.848319 |
| 2 1 | 2 4 | 95 | | -0.285083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036584 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.038327 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039542 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.040237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0936 %
Double Excitation Contribution (+/-): 0.7587 % / 2.1477 %
||T1||/||T2|| : 5.7798
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 | 156 | | 0.583217 |
| 1 2 | 2 1 | 157 | | -0.589726 |
| 1 2 | 3 1 | 158 | | -0.384371 |
| 2 1 | 1 4 | 94 | | 0.309374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.037999 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.036970 |
+=============================================================================+
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: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1982255978 5.3939929010
2 0.3321630363 9.0386160012
3 0.3688516743 10.0369646247
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.314430743632755
@@ 3 2 -124.180493305093151
@@ 3 3 -124.143804667139904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1156 %
Double Excitation Contribution : 5.8844 %
||T1||/||T2|| : 3.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.233389 |
| 3 1 | 1 5 | 125 | | 0.893797 |
| 3 1 | 2 5 | 126 | | -0.256461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.053937 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069940 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073760 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194026
Printed all double excitations greater than 0.048516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1219 %
Double Excitation Contribution : 8.8781 %
||T1||/||T2|| : 3.2037
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 | 172 | | -0.596989 |
| 1 3 | 2 1 | 173 | | 0.608637 |
| 1 3 | 3 1 | 174 | | 0.371821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.068853 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.081253 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.069356 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.083628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2666 %
Double Excitation Contribution : 7.7334 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.860918 |
| 3 1 | 2 4 | 95 | | -0.230563 |
| 3 1 | 1 5 | 125 | | 0.285580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055830 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065206 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065927 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.079097 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.060558 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.057722 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.073056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1095136296 2.9800174521
2 0.3050652173 8.3012468374
3 0.3205014923 8.7212892477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.403142711769036
@@ 3 2 -124.207591124086164
@@ 3 3 -124.192154849066426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3934 %
Double Excitation Contribution (+/-): 0.1484 % / 0.4582 %
||T1||/||T2|| : 12.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.915186 |
| 3 1 | 2 5 | 126 | | -0.353136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015592 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0603 %
Double Excitation Contribution (+/-): 0.7922 % / 2.1475 %
||T1||/||T2|| : 5.7461
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 | 172 | | -0.236733 |
| 1 3 | 2 1 | 173 | | 0.207637 |
| 3 1 | 1 4 | 94 | | 0.848319 |
| 3 1 | 2 4 | 95 | | -0.285083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036584 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.040237 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039542 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.038327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0936 %
Double Excitation Contribution (+/-): 0.7587 % / 2.1477 %
||T1||/||T2|| : 5.7798
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 | 172 | | 0.583217 |
| 1 3 | 2 1 | 173 | | -0.589726 |
| 1 3 | 3 1 | 174 | | -0.384371 |
| 3 1 | 1 4 | 94 | | 0.309374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.037999 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.036970 |
+=============================================================================+
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: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226918069 6.0597523178
2 0.2244818320 6.1084613794
3 0.4619544853 12.5704209879
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.289964534503639
@@ 4 2 -124.288174509372240
@@ 4 3 -124.050701856065842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2311 %
Double Excitation Contribution : 11.7689 %
||T1||/||T2|| : 2.7381
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 | 112 | | 0.635818 |
| 3 2 | 1 1 | 81 | | 0.635888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096430 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096421 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.103929 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.103938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8981 %
Double Excitation Contribution : 11.1019 %
||T1||/||T2|| : 2.8298
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 | 112 | | -0.638456 |
| 3 2 | 1 1 | 81 | | 0.638468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092834 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.092832 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.092832 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.188572
Printed all double excitations greater than 0.066639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8259 %
Double Excitation Contribution : 11.1741 %
||T1||/||T2|| : 2.8194
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 | 112 | | 0.189470 |
| 2 3 | 2 1 | 113 | | 0.632764 |
| 3 2 | 1 1 | 81 | | 0.189514 |
| 3 2 | 2 1 | 82 | | 0.632919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.099167 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.089307 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.089287 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.099144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.188495
Printed all double excitations greater than 0.066856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214315277 6.0254583756
2 0.2242174687 6.1012676861
3 0.4625621630 12.5869567379
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.291224813729755
@@ 4 2 -124.288438872745118
@@ 4 3 -124.050094178416145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9982 %
Double Excitation Contribution (+/-): 1.2269 % / 2.7749 %
||T1||/||T2|| : 4.8978
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 | 112 | | 0.663236 |
| 3 2 | 1 1 | 81 | | 0.663265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041935 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041934 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045861 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7440 %
Double Excitation Contribution (+/-): 1.2512 % / 3.0048 %
||T1||/||T2|| : 4.7430
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 | 112 | | -0.662812 |
| 3 2 | 1 1 | 81 | | 0.662857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044243 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.044240 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.052083 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5528 %
Double Excitation Contribution (+/-): 1.5088 % / 2.9384 %
||T1||/||T2|| : 4.6353
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 | 113 | | 0.657577 |
| 3 2 | 2 1 | 82 | | 0.657688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.051178 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.046058 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.046048 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.051168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.195502
Printed all double excitations greater than 0.042177
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5126563413977152
Iter. 1: Coupled cluster CCSD energy : -124.4948637699135077
Iter. 2: Coupled cluster CCSD energy : -124.5041814557527005
Iter. 3: Coupled cluster CCSD energy : -124.5113840897553672
Iter. 4: Coupled cluster CCSD energy : -124.5105668580945917
Iter. 5: Coupled cluster CCSD energy : -124.5106805740091289
Iter. 6: Coupled cluster CCSD energy : -124.5105375576979299
Iter. 7: Coupled cluster CCSD energy : -124.5104794038858955
Iter. 8: Coupled cluster CCSD energy : -124.5104730631026939
Iter. 9: Coupled cluster CCSD energy : -124.5104769949481636
Iter. 10: Coupled cluster CCSD energy : -124.5104741676143050
Iter. 11: Coupled cluster CCSD energy : -124.5104747007656414
Iter. 12: Coupled cluster CCSD energy : -124.5104745919719278
Iter. 13: Coupled cluster CCSD energy : -124.5104746707297636
Iter. 14: Coupled cluster CCSD energy : -124.5104744427310663
Iter. 15: Coupled cluster CCSD energy : -124.5104744176313289
Iter. 16: Coupled cluster CCSD energy : -124.5104744581196030
Iter. 17: Coupled cluster CCSD energy : -124.5104744561071328
CCSD energy converged to within 0.10D-07 is -124.510474456107
Final 2-norm of the CC vector function: 9.76968322D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.5126563414
Total CCSD energy: -124.5104744561
+--------------------------------------------+
! 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: 118745
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 0.2608516528 7.0981345448
2 0.2775843485 7.5534543566
3 0.3480250165 9.4702424376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.249622803357084
@@ 1 2 -124.232890107646298
@@ 1 3 -124.162449439646082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0795 %
Double Excitation Contribution : 7.9205 %
||T1||/||T2|| : 3.4096
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 | 276 | | 0.650769 |
| 3 3 | 1 1 | 307 | | -0.650769 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.067091 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.067091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4611 %
Double Excitation Contribution : 7.5389 %
||T1||/||T2|| : 3.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.279550 |
| 1 1 | 2 5 | 222 | | 0.213025 |
| 1 1 | 3 5 | 223 | | 0.218078 |
| 2 2 | 1 1 | 276 | | 0.579932 |
| 3 3 | 1 1 | 307 | | 0.579932 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.054914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9439 %
Double Excitation Contribution : 8.0561 %
||T1||/||T2|| : 3.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.753976 |
| 1 1 | 2 5 | 222 | | -0.278116 |
| 1 1 | 3 5 | 223 | | -0.225160 |
| 2 2 | 1 1 | 276 | | 0.291332 |
| 3 3 | 1 1 | 307 | | 0.291332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061764 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.066977 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.066232 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.066232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191775
Printed all double excitations greater than 0.056767
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2443105157 6.6480273105
2 0.2494531034 6.7879642385
3 0.2567672061 6.9869910967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.266163940362489
@@ 1 2 -124.261021352724029
@@ 1 3 -124.253707250042623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8248 %
Double Excitation Contribution (+/-): 0.2878 % / 0.8875 %
||T1||/||T2|| : 9.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.558838 |
| 1 1 | 2 5 | 222 | | -0.541215 |
| 1 1 | 3 5 | 223 | | -0.537078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005345 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005879 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.007047 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.011312 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.010341 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.011685 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004727 |
| 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | -0.004857 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.009178 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.006530 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.005262 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009946 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.016023 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004878 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.005530 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005019 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007912 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.005655 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005252 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | 0.004794 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005525 |
| 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | 0.004367 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005724 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004852 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005709 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.004827 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.004711 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.011325 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.004526 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.008894 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.004724 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006096 |
| 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005220 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.004864 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.006129 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007241 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006107 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005642 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008045 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.005430 |
| 1 1 1 1 | 11 3 5 5 | 231 223 | (-) 26788 | 0.004345 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010517 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.012618 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009138 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.005790 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.005161 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.004783 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.005971 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.008740 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.011671 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.004814 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.004890 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005435 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013572 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.007076 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.006064 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.004658 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004684 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005822 |
| 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005080 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.004628 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006463 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005019 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | -0.009089 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.005304 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009219 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.009671 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | -0.004850 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.004504 |
| 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.004707 |
| 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | -0.004636 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.012618 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009138 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.005790 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.005161 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.004783 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.005971 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.008740 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.011671 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.004814 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.004890 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005435 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013572 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.007076 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.006064 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.004658 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004684 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005822 |
| 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005080 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.004628 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006463 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005019 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | -0.009089 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.005304 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009219 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.009671 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | -0.004850 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.004504 |
| 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.004707 |
| 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | -0.004636 |
| 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | 0.005056 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.010406 |
| 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | 0.005056 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.011065 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005908 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.010847 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007762 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007324 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006237 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005110 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.005855 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005806 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.011482 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006760 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.005553 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.004434 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.007222 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.006680 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.006550 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005005 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.004340 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | -0.005005 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.011065 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005908 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.010847 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007762 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007324 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006237 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005110 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.005855 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005806 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.011482 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006760 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.005553 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | -0.005005 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.004434 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.007222 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.006680 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.006550 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005005 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.004340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.004336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7063 %
Double Excitation Contribution (+/-): 0.8546 % / 1.4391 %
||T1||/||T2|| : 6.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.260900 |
| 1 1 | 2 5 | 222 | | 0.250416 |
| 1 1 | 3 5 | 223 | | 0.241547 |
| 2 2 | 1 1 | 276 | | 0.598404 |
| 3 3 | 1 1 | 307 | | 0.598404 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.030836 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.030836 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.034047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2524 %
Double Excitation Contribution (+/-): 0.8065 % / 1.9412 %
||T1||/||T2|| : 5.9494
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 | 276 | | 0.667889 |
| 3 3 | 1 1 | 307 | | -0.667889 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033415 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.035100 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033415 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.035100 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033152
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2052062725 5.5839467246
2 0.3399654178 9.2509296021
3 0.3758418739 10.2271776331
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.305268183559477
@@ 2 2 -124.170509038298718
@@ 2 3 -124.134632582197810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3484 %
Double Excitation Contribution : 6.6516 %
||T1||/||T2|| : 3.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.193588 |
| 2 1 | 1 5 | 125 | | 0.896693 |
| 2 1 | 2 5 | 126 | | -0.262647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056115 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.086018 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | -0.052143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3453 %
Double Excitation Contribution : 8.6547 %
||T1||/||T2|| : 3.2488
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 | 156 | | -0.589916 |
| 1 2 | 2 1 | 157 | | 0.559586 |
| 1 2 | 3 1 | 158 | | 0.440987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.065739 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.071809 |
| 2 1 1 1 | 21 16 1 5 | 21 236 | 53131 | 0.061200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0867 %
Double Excitation Contribution : 11.9133 %
||T1||/||T2|| : 2.7192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.853060 |
| 2 1 | 2 4 | 95 | | -0.223524 |
| 2 1 | 1 5 | 125 | | 0.215076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076744 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.085588 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.091915 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124276 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.149020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187709
Printed all double excitations greater than 0.069031
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1172434953 3.1903577971
2 0.3145467696 8.5592530007
3 0.3277283807 8.9179428843
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.393230960791684
@@ 2 2 -124.195927686466575
@@ 2 3 -124.182746075385936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.1041 % / 0.5788 %
||T1||/||T2|| : 12.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.913396 |
| 2 1 | 2 5 | 126 | | -0.352957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.018513 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.017935 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2687 %
Double Excitation Contribution (+/-): 0.4481 % / 2.2832 %
||T1||/||T2|| : 5.9677
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 | 156 | | -0.335901 |
| 1 2 | 2 1 | 157 | | 0.298763 |
| 1 2 | 3 1 | 158 | | 0.273489 |
| 2 1 | 1 4 | 94 | | 0.762250 |
| 2 1 | 2 4 | 95 | | -0.257217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.044232 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035824 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4370 %
Double Excitation Contribution (+/-): 0.4023 % / 2.1607 %
||T1||/||T2|| : 6.1658
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 | 156 | | 0.527018 |
| 1 2 | 2 1 | 157 | | -0.504900 |
| 1 2 | 3 1 | 158 | | -0.404836 |
| 2 1 | 1 4 | 94 | | 0.464308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.032899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032018
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2052062725 5.5839467246
2 0.3399654178 9.2509296021
3 0.3758418739 10.2271776331
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.305268183559477
@@ 3 2 -124.170509038298746
@@ 3 3 -124.134632582197810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3484 %
Double Excitation Contribution : 6.6516 %
||T1||/||T2|| : 3.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.193588 |
| 3 1 | 1 5 | 125 | | 0.896693 |
| 3 1 | 2 5 | 126 | | -0.262647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056115 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.086018 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | -0.052143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3453 %
Double Excitation Contribution : 8.6547 %
||T1||/||T2|| : 3.2488
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 | 172 | | -0.589916 |
| 1 3 | 2 1 | 173 | | 0.559586 |
| 1 3 | 3 1 | 174 | | 0.440987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.071809 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.065739 |
| 1 1 3 1 | 44 39 1 5 | 215 259 | 58523 | 0.061200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0867 %
Double Excitation Contribution : 11.9133 %
||T1||/||T2|| : 2.7192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.853060 |
| 3 1 | 2 4 | 95 | | -0.223524 |
| 3 1 | 1 5 | 125 | | 0.215076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076744 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.085588 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.091915 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124276 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.149020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187709
Printed all double excitations greater than 0.069031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1172434953 3.1903577971
2 0.3145467696 8.5592530007
3 0.3277283807 8.9179428843
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.393230960791698
@@ 3 2 -124.195927686466590
@@ 3 3 -124.182746075385950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.1041 % / 0.5788 %
||T1||/||T2|| : 12.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.913396 |
| 3 1 | 2 5 | 126 | | -0.352957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.018513 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.017935 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2687 %
Double Excitation Contribution (+/-): 0.4481 % / 2.2832 %
||T1||/||T2|| : 5.9677
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 | 172 | | -0.335901 |
| 1 3 | 2 1 | 173 | | 0.298763 |
| 1 3 | 3 1 | 174 | | 0.273489 |
| 3 1 | 1 4 | 94 | | 0.762250 |
| 3 1 | 2 4 | 95 | | -0.257217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.044232 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035824 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4370 %
Double Excitation Contribution (+/-): 0.4023 % / 2.1607 %
||T1||/||T2|| : 6.1658
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 | 172 | | 0.527018 |
| 1 3 | 2 1 | 173 | | -0.504900 |
| 1 3 | 3 1 | 174 | | -0.404836 |
| 3 1 | 1 4 | 94 | | 0.464308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.032899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032018
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.2608523917 7.0981546519
2 0.2629099000 7.1541423012
3 0.4170697010 11.3490438760
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.249622064433638
@@ 4 2 -124.247564556118050
@@ 4 3 -124.093404755115046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3303 %
Double Excitation Contribution : 8.6697 %
||T1||/||T2|| : 3.2457
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 | 112 | | 0.648103 |
| 3 2 | 1 1 | 81 | | 0.648103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.066803 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.059038 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059038 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.066803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3639 %
Double Excitation Contribution : 7.6361 %
||T1||/||T2|| : 3.4779
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 | 112 | | -0.651930 |
| 3 2 | 1 1 | 81 | | 0.651931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.067498 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.067498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192212
Printed all double excitations greater than 0.055267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0723 %
Double Excitation Contribution : 86.9277 %
||T1||/||T2|| : 0.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | -0.327796 |
| 4 1 | 2 5 | 66 | | 0.108015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.780638 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.272131 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.272131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.072311
Printed all double excitations greater than 0.186470
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.2567660859 6.9869606167
2 0.2606781800 7.0934141118
3 0.3975209226 10.8170945566
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.253708370165327
@@ 4 2 -124.249796276081653
@@ 4 3 -124.112953533498271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2523 %
Double Excitation Contribution (+/-): 0.8064 % / 1.9412 %
||T1||/||T2|| : 5.9493
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 | 112 | | 0.667894 |
| 3 2 | 1 1 | 81 | | 0.667893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033414 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035102 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033414 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.035102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8960 %
Double Excitation Contribution (+/-): 0.8129 % / 2.2910 %
||T1||/||T2|| : 5.5872
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 | 112 | | -0.667659 |
| 3 2 | 1 1 | 81 | | 0.667659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.019698 |
| 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | 0.007752 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.019698 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.032233 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.013030 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | 0.007752 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.013030 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.008616 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.008516 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011257 |
| 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | -0.007792 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.011257 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007792 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.011257 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007792 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.008616 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008516 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011257 |
| 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | 0.007792 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007481 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008664 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.013546 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.012955 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.018940 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.010867 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.013886 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.020350 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.019362 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.024962 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.027198 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033391 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035143 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007481 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008017 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.011442 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.010592 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013760 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | 0.009443 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.021572 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010529 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014471 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.012019 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.014777 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008159 |
| 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | 0.007256 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007753 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007560 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007481 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008017 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.011442 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010592 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.013760 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | -0.009443 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.021572 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014471 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.014777 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008159 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.010221 |
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.012074 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009437 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008974 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.008339 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010529 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008664 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.013546 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.012955 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.018940 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.010867 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.013886 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.029376 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018112 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.020443 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010219 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.009438 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.007481 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029376 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.018112 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.020443 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010219 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | -0.009438 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | -0.010221 |
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.012074 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009437 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008974 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.008339 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020350 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.019362 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.024962 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.027198 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.033391 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035143 |
| 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | -0.007256 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.007753 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007560 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.012019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.007047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6805 %
Double Excitation Contribution (+/-): 3.8271 % / 91.4925 %
||T1||/||T2|| : 0.2216
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 | 112 | | -0.148587 |
| 3 2 | 1 1 | 81 | | 0.148587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.802642 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.297512 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.297512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.043269
Printed all double excitations greater than 0.195263
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5104744561071328
Iter. 1: Coupled cluster CC3 energy : -124.5299541396704939
Iter. 2: Coupled cluster CC3 energy : -124.5288353678035946
Iter. 3: Coupled cluster CC3 energy : -124.5300949076960535
Iter. 4: Coupled cluster CC3 energy : -124.5308045797928997
Iter. 5: Coupled cluster CC3 energy : -124.5308018516739281
Iter. 6: Coupled cluster CC3 energy : -124.5307367000425245
Iter. 7: Coupled cluster CC3 energy : -124.5307585696826038
Iter. 8: Coupled cluster CC3 energy : -124.5307565278867088
Iter. 9: Coupled cluster CC3 energy : -124.5307563979348231
Iter. 10: Coupled cluster CC3 energy : -124.5307569521718278
Iter. 11: Coupled cluster CC3 energy : -124.5307570360616012
Iter. 12: Coupled cluster CC3 energy : -124.5307570370656265
CC3 energy converged to within 0.10D-07 is -124.530757037066
Final 2-norm of the CC vector function: 1.57003081D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.5104744561
Total CC3 energy: -124.5307570371
+--------------------------------------------+
! 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: 118745
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= 0.348025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351169137 6.3978566743
2 0.2410273677 6.5586883073
3 0.3374559897 9.1826445891
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.295640123316957
@@ 1 2 -124.289729669376413
@@ 1 3 -124.193301047387706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6009 %
Double Excitation Contribution : 16.3991 %
||T1||/||T2|| : 2.2579
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 | 276 | | 0.615734 |
| 2 2 | 2 1 | 277 | | -0.183638 |
| 3 3 | 1 1 | 307 | | -0.615734 |
| 3 3 | 2 1 | 308 | | 0.183638 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.086152 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.103369 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.086152 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.103369 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115750 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8573 %
Double Excitation Contribution : 20.1427 %
||T1||/||T2|| : 1.9911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.181847 |
| 1 1 | 2 5 | 222 | | 0.188444 |
| 2 2 | 1 1 | 276 | | 0.554126 |
| 3 3 | 1 1 | 307 | | 0.554126 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.092195 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.092195 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.114640 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.214454 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.114640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8786
Printed all single excitations greater than 0.178726
Printed all double excitations greater than 0.089761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3342 %
Double Excitation Contribution : 11.6658 %
||T1||/||T2|| : 2.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.807221 |
| 1 1 | 2 5 | 222 | | -0.289207 |
| 1 1 | 3 5 | 223 | | -0.259268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069785 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.076905 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.083520 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.076905 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.083520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.187973
Printed all double excitations greater than 0.068310
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= 0.337456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235331 6.403679
2 0.241427 6.569564
3 0.337539 9.184892
Converged root to diff. -0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.193218472381403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6826 %
Double Excitation Contribution : 16.3174 %
||T1||/||T2|| : 2.2646
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 | 276 | | 0.616063 |
| 2 2 | 2 1 | 277 | | -0.183634 |
| 3 3 | 1 1 | 307 | | -0.616063 |
| 3 3 | 2 1 | 308 | | 0.183634 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.085904 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.103123 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085904 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.103123 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115158 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.182956
Printed all double excitations greater than 0.080790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0280 %
Double Excitation Contribution : 19.9720 %
||T1||/||T2|| : 2.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.182371 |
| 1 1 | 2 5 | 222 | | 0.188508 |
| 2 2 | 1 1 | 276 | | 0.554761 |
| 3 3 | 1 1 | 307 | | 0.554761 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.091895 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.091895 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.113954 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.212809 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.113954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8789
Printed all single excitations greater than 0.178917
Printed all double excitations greater than 0.089380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3608 %
Double Excitation Contribution : 11.6392 %
||T1||/||T2|| : 2.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.807048 |
| 1 1 | 2 5 | 222 | | -0.289028 |
| 1 1 | 3 5 | 223 | | -0.259061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069801 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.076760 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.083440 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.076760 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.083440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.188001
Printed all double excitations greater than 0.068233
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= 0.241427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237194 6.454383
2 0.244692 6.658418
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= 0.244692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237137 6.452813
2 0.244594 6.655745
Converged root to diff. 0.000098 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.286162883195345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3626 %
Double Excitation Contribution : 15.6374 %
||T1||/||T2|| : 2.3227
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 | 276 | | 0.618836 |
| 3 3 | 1 1 | 307 | | -0.618836 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.083594 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.100940 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083594 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.100940 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.110517 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.110517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.183698
Printed all double excitations greater than 0.079088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3617 %
Double Excitation Contribution : 18.6383 %
||T1||/||T2|| : 2.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.186753 |
| 1 1 | 2 5 | 222 | | 0.189065 |
| 2 2 | 1 1 | 276 | | 0.559574 |
| 3 3 | 1 1 | 307 | | 0.559574 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.089330 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.089330 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.108433 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.199811 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.108433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8811
Printed all single excitations greater than 0.180401
Printed all double excitations greater than 0.086344
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237267 6.456371
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237266 6.456345
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 -124.293490707617892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4116 %
Double Excitation Contribution : 15.5884 %
||T1||/||T2|| : 2.3270
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 | 276 | | 0.619027 |
| 3 3 | 1 1 | 307 | | -0.619027 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.083454 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.100787 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083454 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.100787 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.110158 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.110158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.183752
Printed all double excitations greater than 0.078964
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.256767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305330759 6.2731241013
2 0.2358529882 6.4178862792
3 0.2426502714 6.6028497639
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.300223961171071
@@ 1 2 -124.294904048856296
@@ 1 3 -124.288106765657972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8296 %
Double Excitation Contribution (+/-): 3.1540 % / 3.0164 %
||T1||/||T2|| : 3.8995
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 | 276 | | 0.648301 |
| 3 3 | 1 1 | 307 | | 0.648301 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052520 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051835 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052520 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051835 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.097854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.193731
Printed all double excitations greater than 0.049680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5115 %
Double Excitation Contribution (+/-): 1.8879 % / 4.6007 %
||T1||/||T2|| : 3.7963
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 | 276 | | 0.651107 |
| 3 3 | 1 1 | 307 | | -0.651107 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051916 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053709 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051916 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053709 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.105917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.193403
Printed all double excitations greater than 0.050945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4007 %
Double Excitation Contribution (+/-): 0.3342 % / 1.2651 %
||T1||/||T2|| : 7.8440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.585512 |
| 1 1 | 2 5 | 222 | | -0.564748 |
| 1 1 | 3 5 | 223 | | -0.547240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005757 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006461 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009044 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.012869 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.012071 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.013857 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.005066 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.011217 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007110 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007196 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.011591 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.018270 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005236 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.006039 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005352 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.009088 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006345 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005233 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.006020 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005971 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.006677 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.005555 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.005069 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.013624 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.005366 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.010103 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.005176 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006724 |
| 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005610 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.005509 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.007234 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.008113 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006726 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006186 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009567 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006274 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.011521 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015523 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.021738 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.007024 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006272 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.007858 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006196 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.015062 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.019058 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005973 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005701 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006976 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005688 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013187 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.019338 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005214 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.005842 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.007427 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005737 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.006114 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015523 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.021738 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.007024 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006272 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.007858 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006196 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.015062 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.019058 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005973 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005701 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006976 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005688 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013187 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.019338 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005214 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.005842 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.007427 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005737 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.006114 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.005592 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.020271 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009883 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012556 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008452 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011025 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005549 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006989 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005454 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.007030 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006360 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.012435 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006980 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006021 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005718 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | 0.005915 |
| 1 2 2 1 | 3 1 1 4 | 158 94 | (-) 69450 | 0.005141 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.009341 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.011004 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.007780 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005253 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005280 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.020271 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009883 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012556 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008452 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011025 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005549 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006989 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005454 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.007030 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006360 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.012435 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006980 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006021 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005718 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | 0.005915 |
| 1 3 3 1 | 3 1 1 4 | 174 94 | (-) 97749 | 0.005141 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.009341 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.011004 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.007780 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005253 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005058
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= 0.242650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230702 6.277725
2 0.236058 6.423454
3 0.242713 6.604564
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.288043764268039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8780 %
Double Excitation Contribution (+/-): 3.1205 % / 3.0015 %
||T1||/||T2|| : 3.9159
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 | 276 | | 0.648419 |
| 3 3 | 1 1 | 307 | | 0.648419 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052355 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051678 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052355 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051678 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.193781
Printed all double excitations greater than 0.049486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5608 %
Double Excitation Contribution (+/-): 1.8742 % / 4.5650 %
||T1||/||T2|| : 3.8118
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 | 276 | | 0.651315 |
| 3 3 | 1 1 | 307 | | -0.651315 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051726 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053567 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051726 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053567 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.105083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.193454
Printed all double excitations greater than 0.050751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4047 %
Double Excitation Contribution (+/-): 0.3330 % / 1.2622 %
||T1||/||T2|| : 7.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.585467 |
| 1 1 | 2 5 | 222 | | -0.564717 |
| 1 1 | 3 5 | 223 | | -0.547242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005753 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006458 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009033 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.012861 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.012056 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.013846 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.005065 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.011203 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007108 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007183 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.011578 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.018254 |
| 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005234 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.006037 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005350 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.009082 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006343 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005232 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.006017 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005971 |
| 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.006672 |
| 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.005553 |
| 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.005067 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.013617 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.005369 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.010098 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.005172 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006722 |
| 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005609 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.005506 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.007230 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.008109 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006725 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006184 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009562 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006269 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.011518 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015445 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.021685 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.007012 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006258 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.007849 |
| 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006194 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.015002 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.018991 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005952 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005689 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006968 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005687 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013126 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.019320 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005213 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.005831 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.007424 |
| 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005736 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.006149 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015445 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.021685 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.007012 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006258 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.007849 |
| 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006194 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.015002 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.018991 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005952 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005689 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006968 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005687 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013126 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.019320 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005213 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.005831 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.007424 |
| 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005736 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.006149 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.005641 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.020236 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009870 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012554 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008452 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011007 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005543 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006987 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005454 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.007021 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006357 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.012426 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006977 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006018 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005708 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | 0.005908 |
| 1 2 2 1 | 3 1 1 4 | 158 94 | (-) 69450 | 0.005132 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.009306 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.010974 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.007753 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005237 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005270 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.020236 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009870 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012554 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008452 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011007 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005543 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006987 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005454 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.007021 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006357 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.012426 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006977 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006018 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005708 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | 0.005908 |
| 1 3 3 1 | 3 1 1 4 | 174 94 | (-) 97749 | 0.005132 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.009306 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.010974 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.007753 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005237 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.005052
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= 0.236058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230786 6.280007
2 0.236157 6.426155
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.294600165837608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8998 %
Double Excitation Contribution (+/-): 3.1059 % / 2.9943 %
||T1||/||T2|| : 3.9234
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 | 276 | | 0.648506 |
| 3 3 | 1 1 | 307 | | 0.648506 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052277 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051602 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052277 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051602 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5833 %
Double Excitation Contribution (+/-): 1.8680 % / 4.5487 %
||T1||/||T2|| : 3.8190
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 | 276 | | 0.651410 |
| 3 3 | 1 1 | 307 | | -0.651410 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051643 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053494 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051643 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053494 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.104720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050662
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230856 6.281898
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.299901508402527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9177 %
Double Excitation Contribution (+/-): 3.0938 % / 2.9886 %
||T1||/||T2|| : 3.9295
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 | 276 | | 0.648576 |
| 3 3 | 1 1 | 307 | | 0.648576 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052213 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051539 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052213 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051539 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049325
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.375842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2008245254 5.4647133185
2 0.3279774113 8.9247193513
3 0.3527983294 9.6001308900
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.329932511699980
@@ 2 2 -124.202779625755895
@@ 2 3 -124.177958707661759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2588 %
Double Excitation Contribution : 9.7412 %
||T1||/||T2|| : 3.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.203940 |
| 2 1 | 1 5 | 125 | | 0.879562 |
| 2 1 | 2 5 | 126 | | -0.254554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064398 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069330 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.105177 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069842 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0383 %
Double Excitation Contribution : 18.9617 %
||T1||/||T2|| : 2.0673
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 | 156 | | -0.542860 |
| 1 2 | 2 1 | 157 | | 0.486553 |
| 1 2 | 3 1 | 158 | | 0.414220 |
| 2 1 | 1 4 | 94 | | -0.285698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.140563 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092641 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9067
Printed all single excitations greater than 0.180043
Printed all double excitations greater than 0.087090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8179 %
Double Excitation Contribution : 26.1821 %
||T1||/||T2|| : 1.6791
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 | 156 | | -0.214823 |
| 1 2 | 2 1 | 157 | | 0.189569 |
| 2 1 | 1 4 | 94 | | 0.720268 |
| 2 1 | 2 4 | 95 | | -0.190676 |
| 2 1 | 1 5 | 125 | | 0.239965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.196238 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.164917 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115820 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.164729 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.178296 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.111244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.171835
Printed all double excitations greater than 0.102337
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= 0.352798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200943 5.467934
2 0.328233 8.931671
3 0.353284 9.613351
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= 0.353284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200940 5.467863
2 0.328227 8.931518
3 0.353274 9.613080
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.177482841642458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3221 %
Double Excitation Contribution : 9.6779 %
||T1||/||T2|| : 3.0550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.203741 |
| 2 1 | 1 5 | 125 | | 0.879928 |
| 2 1 | 2 5 | 126 | | -0.254696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064178 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069101 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104877 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069128 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2887 %
Double Excitation Contribution : 18.7113 %
||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 | 156 | | -0.544455 |
| 1 2 | 2 1 | 157 | | 0.488412 |
| 1 2 | 3 1 | 158 | | 0.415330 |
| 2 1 | 1 4 | 94 | | -0.282325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.137697 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092395 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.180320
Printed all double excitations greater than 0.086513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1092 %
Double Excitation Contribution : 25.8908 %
||T1||/||T2|| : 1.6919
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 | 156 | | -0.212724 |
| 1 2 | 2 1 | 157 | | 0.187672 |
| 2 1 | 1 4 | 94 | | 0.723535 |
| 2 1 | 2 4 | 95 | | -0.191529 |
| 2 1 | 1 5 | 125 | | 0.240288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.194133 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.162318 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.116208 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.164955 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.178830 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.172173
Printed all double excitations greater than 0.101766
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= 0.328227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201067 5.471312
2 0.328492 8.938729
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= 0.328492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201066 5.471275
2 0.328489 8.938650
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 -124.202267676486940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3877 %
Double Excitation Contribution : 9.6123 %
||T1||/||T2|| : 3.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.203491 |
| 2 1 | 1 5 | 125 | | 0.880320 |
| 2 1 | 2 5 | 126 | | -0.254841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.063955 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068859 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104577 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068410 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.075538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190145
Printed all double excitations greater than 0.062007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5487 %
Double Excitation Contribution : 18.4513 %
||T1||/||T2|| : 2.1023
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 | 156 | | -0.545989 |
| 1 2 | 2 1 | 157 | | 0.490554 |
| 1 2 | 3 1 | 158 | | 0.416398 |
| 2 1 | 1 4 | 94 | | -0.278761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.134704 |
| 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092099 |
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.180609
Printed all double excitations greater than 0.085910
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201656 5.487346
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201654 5.487278
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.329103267936176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6794 %
Double Excitation Contribution : 9.3206 %
||T1||/||T2|| : 3.1191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.202519 |
| 2 1 | 1 5 | 125 | | 0.882022 |
| 2 1 | 2 5 | 126 | | -0.255494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.062931 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.067761 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.103181 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065104 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.072559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.190451
Printed all double excitations greater than 0.061059
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.327728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190192276 3.2386779319
2 0.2991970054 8.1415646692
3 0.3192905714 8.6883384128
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.411737809417147
@@ 2 2 -124.231560031637642
@@ 2 3 -124.211466465673013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9294 %
Double Excitation Contribution (+/-): 0.1893 % / 0.8813 %
||T1||/||T2|| : 9.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.914815 |
| 2 1 | 2 5 | 126 | | -0.346842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021348 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021544 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2086 %
Double Excitation Contribution (+/-): 1.4957 % / 6.2957 %
||T1||/||T2|| : 3.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.854779 |
| 2 1 | 2 4 | 95 | | -0.291668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071031 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.077688 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.095546 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058234 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074368 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.063444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution (+/-): 0.9385 % / 4.3203 %
||T1||/||T2|| : 4.2445
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 | 156 | | 0.596094 |
| 1 2 | 2 1 | 157 | | -0.535488 |
| 1 2 | 3 1 | 158 | | -0.470552 |
| 2 1 | 1 4 | 94 | | 0.217663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.047492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
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= 0.319291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119030 3.238968
2 0.299345 8.145591
3 0.319357 8.690134
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.211400469657832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.1887 % / 0.8797 %
||T1||/||T2|| : 9.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.914813 |
| 2 1 | 2 5 | 126 | | -0.346862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021286 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021523 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2695 %
Double Excitation Contribution (+/-): 1.4788 % / 6.2518 %
||T1||/||T2|| : 3.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.854619 |
| 2 1 | 2 4 | 95 | | -0.291640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070889 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.076880 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.094752 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058135 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074246 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.062950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.192114
Printed all double excitations greater than 0.055608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7642 %
Double Excitation Contribution (+/-): 0.9328 % / 4.3030 %
||T1||/||T2|| : 4.2543
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 | 156 | | 0.595843 |
| 1 2 | 2 1 | 157 | | -0.535421 |
| 1 2 | 3 1 | 158 | | -0.470251 |
| 2 1 | 1 4 | 94 | | 0.219395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.047393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
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= 0.299345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119057 3.239716
2 0.299659 8.154124
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= 0.299659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119058 3.239722
2 0.299660 8.154154
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 -124.231097373741818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1872 % / 0.8751 %
||T1||/||T2|| : 9.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.914798 |
| 2 1 | 2 5 | 126 | | -0.346944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021132 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021487 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4159 %
Double Excitation Contribution (+/-): 1.4353 % / 6.1488 %
||T1||/||T2|| : 3.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.854431 |
| 2 1 | 2 4 | 95 | | -0.291580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070591 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.074767 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.092583 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058122 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074225 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.061339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.192266
Printed all double excitations greater than 0.055078
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119276 3.245678
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119277 3.245682
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 -124.411480425318359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8404 %
||T1||/||T2|| : 9.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.914689 |
| 2 1 | 2 5 | 126 | | -0.347544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021174 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.021631 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.375842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2008245254 5.4647133185
2 0.3279774113 8.9247193513
3 0.3527983294 9.6001308900
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.329932511699994
@@ 3 2 -124.202779625755895
@@ 3 3 -124.177958707661759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2588 %
Double Excitation Contribution : 9.7412 %
||T1||/||T2|| : 3.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.203940 |
| 3 1 | 1 5 | 125 | | 0.879562 |
| 3 1 | 2 5 | 126 | | -0.254554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064398 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069330 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.105177 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076807 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0383 %
Double Excitation Contribution : 18.9617 %
||T1||/||T2|| : 2.0673
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 | 172 | | -0.542860 |
| 1 3 | 2 1 | 173 | | 0.486553 |
| 1 3 | 3 1 | 174 | | 0.414220 |
| 3 1 | 1 4 | 94 | | -0.285698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.140563 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095511 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9067
Printed all single excitations greater than 0.180043
Printed all double excitations greater than 0.087090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8179 %
Double Excitation Contribution : 26.1821 %
||T1||/||T2|| : 1.6791
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 | 172 | | -0.214823 |
| 1 3 | 2 1 | 173 | | 0.189569 |
| 3 1 | 1 4 | 94 | | 0.720268 |
| 3 1 | 2 4 | 95 | | -0.190676 |
| 3 1 | 1 5 | 125 | | 0.239965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.164917 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.196238 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115820 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.164729 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.178296 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.111244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.171835
Printed all double excitations greater than 0.102337
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= 0.352798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200943 5.467934
2 0.328233 8.931671
3 0.353284 9.613351
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= 0.353284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200940 5.467863
2 0.328227 8.931518
3 0.353274 9.613080
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.177482841642473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3221 %
Double Excitation Contribution : 9.6779 %
||T1||/||T2|| : 3.0550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.203741 |
| 3 1 | 1 5 | 125 | | 0.879928 |
| 3 1 | 2 5 | 126 | | -0.254696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064178 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069101 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104877 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076178 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190076
Printed all double excitations greater than 0.062219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2887 %
Double Excitation Contribution : 18.7113 %
||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 | 172 | | -0.544455 |
| 1 3 | 2 1 | 173 | | 0.488412 |
| 1 3 | 3 1 | 174 | | 0.415330 |
| 3 1 | 1 4 | 94 | | -0.282325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.137697 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095333 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.180320
Printed all double excitations greater than 0.086513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1092 %
Double Excitation Contribution : 25.8908 %
||T1||/||T2|| : 1.6919
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 | 172 | | -0.212724 |
| 1 3 | 2 1 | 173 | | 0.187672 |
| 3 1 | 1 4 | 94 | | 0.723535 |
| 3 1 | 2 4 | 95 | | -0.191529 |
| 3 1 | 1 5 | 125 | | 0.240288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.162318 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.194133 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.116208 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.164955 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.178830 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.172173
Printed all double excitations greater than 0.101766
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= 0.328227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201067 5.471312
2 0.328492 8.938729
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= 0.328492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201066 5.471275
2 0.328489 8.938650
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 -124.202267676486926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3877 %
Double Excitation Contribution : 9.6123 %
||T1||/||T2|| : 3.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.203491 |
| 3 1 | 1 5 | 125 | | 0.880320 |
| 3 1 | 2 5 | 126 | | -0.254841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.063955 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068859 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104577 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.075538 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.068410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190145
Printed all double excitations greater than 0.062007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5487 %
Double Excitation Contribution : 18.4513 %
||T1||/||T2|| : 2.1023
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 | 172 | | -0.545989 |
| 1 3 | 2 1 | 173 | | 0.490554 |
| 1 3 | 3 1 | 174 | | 0.416398 |
| 3 1 | 1 4 | 94 | | -0.278761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.134704 |
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095199 |
| 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.180609
Printed all double excitations greater than 0.085910
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201656 5.487346
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201654 5.487278
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.329103267936176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6794 %
Double Excitation Contribution : 9.3206 %
||T1||/||T2|| : 3.1191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.202519 |
| 3 1 | 1 5 | 125 | | 0.882022 |
| 3 1 | 2 5 | 126 | | -0.255494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.062931 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.067761 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.103181 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.072559 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.065104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.190451
Printed all double excitations greater than 0.061059
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.327728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190192276 3.2386779319
2 0.2991970054 8.1415646692
3 0.3192905714 8.6883384128
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.411737809417147
@@ 3 2 -124.231560031637642
@@ 3 3 -124.211466465672999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9294 %
Double Excitation Contribution (+/-): 0.1893 % / 0.8813 %
||T1||/||T2|| : 9.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.914815 |
| 3 1 | 2 5 | 126 | | -0.346842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021544 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023299 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2086 %
Double Excitation Contribution (+/-): 1.4957 % / 6.2957 %
||T1||/||T2|| : 3.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.854779 |
| 3 1 | 2 4 | 95 | | -0.291668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071031 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.095546 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058234 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074368 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.077688 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.063444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7412 %
Double Excitation Contribution (+/-): 0.9385 % / 4.3203 %
||T1||/||T2|| : 4.2445
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 | 172 | | 0.596094 |
| 1 3 | 2 1 | 173 | | -0.535488 |
| 1 3 | 3 1 | 174 | | -0.470552 |
| 3 1 | 1 4 | 94 | | 0.217663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.047492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
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= 0.319291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119030 3.238968
2 0.299345 8.145591
3 0.319357 8.690134
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.211400469657818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.1887 % / 0.8797 %
||T1||/||T2|| : 9.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.914813 |
| 3 1 | 2 5 | 126 | | -0.346862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021523 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023246 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2695 %
Double Excitation Contribution (+/-): 1.4788 % / 6.2518 %
||T1||/||T2|| : 3.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.854619 |
| 3 1 | 2 4 | 95 | | -0.291640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070889 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.094752 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058135 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074246 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.076880 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.062950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.192114
Printed all double excitations greater than 0.055608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7642 %
Double Excitation Contribution (+/-): 0.9328 % / 4.3030 %
||T1||/||T2|| : 4.2543
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 | 172 | | 0.595843 |
| 1 3 | 2 1 | 173 | | -0.535421 |
| 1 3 | 3 1 | 174 | | -0.470251 |
| 3 1 | 1 4 | 94 | | 0.219395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.047393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
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= 0.299345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119057 3.239716
2 0.299659 8.154124
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= 0.299659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119058 3.239722
2 0.299660 8.154154
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 -124.231097373741818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1872 % / 0.8751 %
||T1||/||T2|| : 9.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.914798 |
| 3 1 | 2 5 | 126 | | -0.346944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021487 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023075 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4159 %
Double Excitation Contribution (+/-): 1.4353 % / 6.1488 %
||T1||/||T2|| : 3.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.854431 |
| 3 1 | 2 4 | 95 | | -0.291580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070591 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.092583 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058122 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074225 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.074767 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.061339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.192266
Printed all double excitations greater than 0.055078
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119276 3.245678
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119277 3.245682
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 -124.411480425318373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9833 %
Double Excitation Contribution (+/-): 0.1763 % / 0.8404 %
||T1||/||T2|| : 9.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.914689 |
| 3 1 | 2 5 | 126 | | -0.347544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021174 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.021631 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.417070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2335671532 6.3556855444
2 0.2363431687 6.4312247676
3 0.3634478964 9.8899203494
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.297189883869876
@@ 4 2 -124.294413868413017
@@ 4 3 -124.167309140660038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4745 %
Double Excitation Contribution : 19.5255 %
||T1||/||T2|| : 2.0302
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 | 112 | | 0.603897 |
| 2 3 | 2 1 | 113 | | -0.180912 |
| 3 2 | 1 1 | 81 | | 0.603897 |
| 3 2 | 2 1 | 82 | | -0.180912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.103590 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116056 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116056 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119919 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.119919 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.103590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.179415
Printed all double excitations greater than 0.088375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4506 %
Double Excitation Contribution : 18.5494 %
||T1||/||T2|| : 2.0955
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 | 112 | | -0.607791 |
| 2 3 | 2 1 | 113 | | 0.181143 |
| 3 2 | 1 1 | 81 | | 0.607791 |
| 3 2 | 2 1 | 82 | | -0.181143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.087547 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.104138 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115371 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.115371 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.115371 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115371 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087547 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.104138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.180500
Printed all double excitations greater than 0.086138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0793 %
Double Excitation Contribution : 92.9207 %
||T1||/||T2|| : 0.2760
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 | 112 | | 0.056006 |
| 3 2 | 1 1 | 81 | | 0.056006 |
| 4 1 | 1 5 | 65 | | -0.232526 |
| 4 1 | 2 5 | 66 | | 0.091203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.845895 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.280618 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.280618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.053214
Printed all double excitations greater than 0.192791
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= 0.363448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234785 6.388834
2 0.237497 6.462621
3 0.365102 9.934934
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= 0.365102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234749 6.387840
2 0.237463 6.461701
3 0.365052 9.933582
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.165704587819761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0396 %
Double Excitation Contribution : 18.9604 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.606183 |
| 2 3 | 2 1 | 113 | | -0.180960 |
| 3 2 | 1 1 | 81 | | 0.606183 |
| 3 2 | 2 1 | 82 | | -0.180960 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102295 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112987 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.112987 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.117027 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.117027 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.180044
Printed all double excitations greater than 0.087087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0242 %
Double Excitation Contribution : 17.9758 %
||T1||/||T2|| : 2.1361
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 | 112 | | -0.610099 |
| 2 3 | 2 1 | 113 | | 0.181172 |
| 3 2 | 1 1 | 81 | | 0.610099 |
| 3 2 | 2 1 | 82 | | -0.181172 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.086193 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102880 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112150 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.112150 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.112150 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112150 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.086193 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.102880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.181134
Printed all double excitations greater than 0.084796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2141 %
Double Excitation Contribution : 92.7859 %
||T1||/||T2|| : 0.2788
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 | 112 | | 0.056621 |
| 3 2 | 1 1 | 81 | | 0.056621 |
| 4 1 | 1 5 | 65 | | -0.234933 |
| 4 1 | 2 5 | 66 | | 0.091729 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.844935 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.280788 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.280788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.053718
Printed all double excitations greater than 0.192651
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= 0.237463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237265 6.456300
2 0.239852 6.526695
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= 0.239852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237223 6.455167
2 0.239811 6.525577
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 -124.290946483142847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1925 %
Double Excitation Contribution : 17.8075 %
||T1||/||T2|| : 2.1484
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 | 112 | | 0.610837 |
| 3 2 | 1 1 | 81 | | 0.610837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099511 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106649 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106649 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111038 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111038 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.099511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.181320
Printed all double excitations greater than 0.084398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1899 %
Double Excitation Contribution : 16.8101 %
||T1||/||T2|| : 2.2246
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 | 112 | | -0.614770 |
| 3 2 | 1 1 | 81 | | 0.614770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.083302 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.100151 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105518 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.105518 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.105518 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105518 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.083302 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.100151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.182417
Printed all double excitations greater than 0.082000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237267 6.456376
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.293489569712932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2131 %
Double Excitation Contribution : 17.7869 %
||T1||/||T2|| : 2.1499
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 | 112 | | 0.610916 |
| 3 2 | 1 1 | 81 | | 0.610916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099465 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106527 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106527 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.110921 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.110921 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.099465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.181343
Printed all double excitations greater than 0.084349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.397521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2334349632 6.3520884721
2 0.2351991188 6.4000935876
3 0.3237131238 8.8086821867
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.297322073850410
@@ 4 2 -124.295557918263938
@@ 4 3 -124.207043913222279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9239 %
Double Excitation Contribution (+/-): 2.0383 % / 5.0378 %
||T1||/||T2|| : 3.6238
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 | 112 | | 0.648668 |
| 3 2 | 1 1 | 81 | | 0.648668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.053885 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055637 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.055648 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.055648 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059680 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059680 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.053885 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.192794
Printed all double excitations greater than 0.053202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3282 %
Double Excitation Contribution (+/-): 2.1054 % / 5.5664 %
||T1||/||T2|| : 3.4691
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 | 112 | | -0.647161 |
| 3 2 | 1 1 | 81 | | 0.647161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055934 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056768 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.056768 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.062883 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.062883 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.055934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.192175
Printed all double excitations greater than 0.055396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4239 %
Double Excitation Contribution (+/-): 9.5929 % / 85.9833 %
||T1||/||T2|| : 0.2151
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 | 112 | | -0.142232 |
| 3 2 | 1 1 | 81 | | 0.142232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.263798 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.791921 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.286158 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.286158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.042066
Printed all double excitations greater than 0.195526
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= 0.323713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234768 6.388362
2 0.236686 6.440567
3 0.326717 8.890430
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= 0.326717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234706 6.386686
2 0.236630 6.439024
3 0.326600 8.887247
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= 0.326600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234705 6.386648
2 0.236628 6.438988
3 0.326605 8.887371
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.204152139588317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2417 %
Double Excitation Contribution (+/-): 1.9565 % / 4.8018 %
||T1||/||T2|| : 3.7144
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 | 112 | | 0.649997 |
| 3 2 | 1 1 | 81 | | 0.649997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.052820 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.054641 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053001 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053001 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057237 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057237 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.052820 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.054641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6632 %
Double Excitation Contribution (+/-): 2.0181 % / 5.3187 %
||T1||/||T2|| : 3.5539
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 | 112 | | -0.648570 |
| 3 2 | 1 1 | 81 | | 0.648570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.054924 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054215 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.054215 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060642 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060642 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4801 %
Double Excitation Contribution (+/-): 9.3588 % / 86.1611 %
||T1||/||T2|| : 0.2166
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 | 112 | | -0.143241 |
| 3 2 | 1 1 | 81 | | 0.143241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.260338 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.793381 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.287000 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.287000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.042332
Printed all double excitations greater than 0.195469
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= 0.236628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236158 6.426180
2 0.238238 6.482772
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= 0.238238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236128 6.425383
2 0.238204 6.481862
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 -124.292552974597157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5772 %
Double Excitation Contribution (+/-): 1.8691 % / 4.5537 %
||T1||/||T2|| : 3.8170
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 | 112 | | 0.651395 |
| 3 2 | 1 1 | 81 | | 0.651395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051652 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053517 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054628 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054628 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051652 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.053517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.193471
Printed all double excitations greater than 0.050687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0195 %
Double Excitation Contribution (+/-): 1.9249 % / 5.0556 %
||T1||/||T2|| : 3.6504
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 | 112 | | -0.650074 |
| 3 2 | 1 1 | 81 | | 0.650074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053768 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.058211 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058211 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192893
Printed all double excitations greater than 0.052841
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236167 6.426426
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 -124.294590235063453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5830 %
Double Excitation Contribution (+/-): 1.8676 % / 4.5494 %
||T1||/||T2|| : 3.8188
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 | 112 | | 0.651415 |
| 3 2 | 1 1 | 81 | | 0.651415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051636 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053498 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054584 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054584 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051636 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.053498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050664
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0673243470
Total MP2 energy: -124.5006627518
Total CC2 energy: -124.5126563414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2226919 | 6.05976 | 48875.225 | 90.10 |
| ^1A1 | 2 | 0.2241694 | 6.09996 | 49199.497 | 87.74 |
| ^1A1 | 3 | 0.3331740 | 9.06613 | 73123.241 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2165904 | 5.89373 | 47536.103 | 96.24 |
| ^3A1 | 2 | 0.2214309 | 6.02544 | 48598.470 | 96.00 |
| ^3A1 | 3 | 0.2423716 | 6.59527 | 53194.413 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1982256 | 5.39399 | 43505.490 | 94.12 |
| ^1B1 | 2 | 0.3321630 | 9.03862 | 72901.359 | 91.12 |
| ^1B1 | 3 | 0.3688517 | 10.03696 | 80953.584 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1095136 | 2.98002 | 24035.463 | 99.39 |
| ^3B1 | 2 | 0.3050652 | 8.30125 | 66954.075 | 97.06 |
| ^3B1 | 3 | 0.3205015 | 8.72129 | 70341.946 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1982256 | 5.39399 | 43505.490 | 94.12 |
| ^1B2 | 2 | 0.3321630 | 9.03862 | 72901.359 | 91.12 |
| ^1B2 | 3 | 0.3688517 | 10.03696 | 80953.584 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1095136 | 2.98002 | 24035.463 | 99.39 |
| ^3B2 | 2 | 0.3050652 | 8.30125 | 66954.075 | 97.06 |
| ^3B2 | 3 | 0.3205015 | 8.72129 | 70341.946 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2226918 | 6.05975 | 48875.202 | 88.23 |
| ^1A2 | 2 | 0.2244818 | 6.10846 | 49268.067 | 88.90 |
| ^1A2 | 3 | 0.4619545 | 12.57042 | 101387.289 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2214315 | 6.02546 | 48598.602 | 96.00 |
| ^3A2 | 2 | 0.2242175 | 6.10127 | 49210.046 | 95.74 |
| ^3A2 | 3 | 0.4625622 | 12.58696 | 101520.659 | 95.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2899644280
2 ^1A1 -124.2884869346
3 ^1A1 -124.1794823385
1 ^3A1 -124.2960659196
2 ^3A1 -124.2912254160
3 ^3A1 -124.2702847613
1 ^1B1 -124.3144307436
2 ^1B1 -124.1804933051
3 ^1B1 -124.1438046671
1 ^3B1 -124.4031427118
2 ^3B1 -124.2075911241
3 ^3B1 -124.1921548491
1 ^1B2 -124.3144307436
2 ^1B2 -124.1804933051
3 ^1B2 -124.1438046671
1 ^3B2 -124.4031427118
2 ^3B2 -124.2075911241
3 ^3B2 -124.1921548491
1 ^1A2 -124.2899645345
2 ^1A2 -124.2881745094
3 ^1A2 -124.0507018561
1 ^3A2 -124.2912248137
2 ^3A2 -124.2884388727
3 ^3A2 -124.0500941784
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.5126563414
Total CCSD energy: -124.5104744561
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2608517 | 7.09813 | 57250.320 | 92.08 |
| ^1A1 | 2 | 0.2775843 | 7.55345 | 60922.722 | 92.46 |
| ^1A1 | 3 | 0.3480250 | 9.47024 | 76382.661 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2443105 | 6.64803 | 53619.960 | 98.82 |
| ^3A1 | 2 | 0.2494531 | 6.78796 | 54748.627 | 97.71 |
| ^3A1 | 3 | 0.2567672 | 6.98699 | 56353.887 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2052063 | 5.58395 | 45037.571 | 93.35 |
| ^1B1 | 2 | 0.3399654 | 9.25093 | 74613.784 | 91.35 |
| ^1B1 | 3 | 0.3758419 | 10.22718 | 82487.756 | 88.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1172435 | 3.19036 | 25731.973 | 99.32 |
| ^3B1 | 2 | 0.3145468 | 8.55925 | 69035.036 | 97.27 |
| ^3B1 | 3 | 0.3277284 | 8.91794 | 71928.065 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2052063 | 5.58395 | 45037.571 | 93.35 |
| ^1B2 | 2 | 0.3399654 | 9.25093 | 74613.784 | 91.35 |
| ^1B2 | 3 | 0.3758419 | 10.22718 | 82487.756 | 88.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1172435 | 3.19036 | 25731.973 | 99.32 |
| ^3B2 | 2 | 0.3145468 | 8.55925 | 69035.036 | 97.27 |
| ^3B2 | 3 | 0.3277284 | 8.91794 | 71928.065 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2608524 | 7.09815 | 57250.482 | 91.33 |
| ^1A2 | 2 | 0.2629099 | 7.15414 | 57702.053 | 92.36 |
| ^1A2 | 3 | 0.4170697 | 11.34904 | 91536.218 | 13.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2567661 | 6.98696 | 56353.642 | 97.25 |
| ^3A2 | 2 | 0.2606782 | 7.09341 | 57212.247 | 96.90 |
| ^3A2 | 3 | 0.3975209 | 10.81709 | 87245.757 | 4.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2496228034
2 ^1A1 -124.2328901076
3 ^1A1 -124.1624494396
1 ^3A1 -124.2661639404
2 ^3A1 -124.2610213527
3 ^3A1 -124.2537072500
1 ^1B1 -124.3052681836
2 ^1B1 -124.1705090383
3 ^1B1 -124.1346325822
1 ^3B1 -124.3932309608
2 ^3B1 -124.1959276865
3 ^3B1 -124.1827460754
1 ^1B2 -124.3052681836
2 ^1B2 -124.1705090383
3 ^1B2 -124.1346325822
1 ^3B2 -124.3932309608
2 ^3B2 -124.1959276865
3 ^3B2 -124.1827460754
1 ^1A2 -124.2496220644
2 ^1A2 -124.2475645561
3 ^1A2 -124.0934047551
1 ^3A2 -124.2537083702
2 ^3A2 -124.2497962761
3 ^3A2 -124.1129535335
Total SCF energy: -124.0673243470
Total RSTAR energy: -124.5104744561
Total CC3 energy: -124.5307570371
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2372663 | 6.45635 | 52073.940 | 84.41 |
| ^1A1 | 2 | 0.2445942 | 6.65575 | 53682.211 | 81.36 |
| ^1A1 | 3 | 0.3375386 | 9.18489 | 74081.151 | 88.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2308555 | 6.28190 | 50666.932 | 93.92 |
| ^3A1 | 2 | 0.2361569 | 6.42616 | 51830.442 | 93.58 |
| ^3A1 | 3 | 0.2427133 | 6.60456 | 53269.406 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2016538 | 5.48728 | 44257.886 | 90.68 |
| ^1B1 | 2 | 0.3284894 | 8.93865 | 72095.081 | 81.55 |
| ^1B1 | 3 | 0.3532742 | 9.61308 | 77534.723 | 74.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1192766 | 3.24568 | 26178.190 | 98.98 |
| ^3B1 | 2 | 0.2996597 | 8.15415 | 65767.694 | 92.42 |
| ^3B1 | 3 | 0.3193566 | 8.69013 | 70090.664 | 94.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2016538 | 5.48728 | 44257.886 | 90.68 |
| ^1B2 | 2 | 0.3284894 | 8.93865 | 72095.081 | 81.55 |
| ^1B2 | 3 | 0.3532742 | 9.61308 | 77534.723 | 74.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1192766 | 3.24568 | 26178.190 | 98.98 |
| ^3B2 | 2 | 0.2996597 | 8.15415 | 65767.694 | 92.42 |
| ^3B2 | 3 | 0.3193566 | 8.69013 | 70090.664 | 94.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2372675 | 6.45638 | 52074.189 | 82.21 |
| ^1A2 | 2 | 0.2398106 | 6.52558 | 52632.332 | 83.19 |
| ^1A2 | 3 | 0.3650524 | 9.93358 | 80119.751 | 7.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2361668 | 6.42643 | 51832.621 | 93.58 |
| ^3A2 | 2 | 0.2382041 | 6.48186 | 52279.748 | 93.02 |
| ^3A2 | 3 | 0.3266049 | 8.88737 | 71681.489 | 4.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2934907076
2 ^1A1 -124.2861628832
3 ^1A1 -124.1932184724
1 ^3A1 -124.2999015084
2 ^3A1 -124.2946001658
3 ^3A1 -124.2880437643
1 ^1B1 -124.3291032679
2 ^1B1 -124.2022676765
3 ^1B1 -124.1774828416
1 ^3B1 -124.4114804253
2 ^3B1 -124.2310973737
3 ^3B1 -124.2114004697
1 ^1B2 -124.3291032679
2 ^1B2 -124.2022676765
3 ^1B2 -124.1774828416
1 ^3B2 -124.4114804253
2 ^3B2 -124.2310973737
3 ^3B2 -124.2114004697
1 ^1A2 -124.2934895697
2 ^1A2 -124.2909464831
3 ^1A2 -124.1657045878
1 ^3A2 -124.2945902351
2 ^3A2 -124.2925529746
3 ^3A2 -124.2041521396
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 105915.791 26611.830
Date and time (Linux) : Wed Jan 22 17:20:01 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 29 hours 25 minutes 23 seconds
Total wall time used in DALTON: 7 hours 23 minutes 34 seconds
Date and time (Linux) : Wed Jan 22 17:20:01 2020
Host name : nazare070.cluster
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