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BSE-PES/Data/diatomics/BF/QZ-FC/bf_bf-31.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 13:34:14 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 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 -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946
Time used in DERHAM is 0.13 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 4.27 seconds
Total CPU time used in HERMIT: 4.58 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:34:16 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -123.980792900 1.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989610
@ MULPOP B 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.071326709 6.96D-01 -9.05D-02 5 1 1 0
Virial theorem: -V/T = 2.012233
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.089423052 1.82D-01 -1.81D-02 5 1 1 0
Virial theorem: -V/T = 2.001191
@ MULPOP B 0.47; F -0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.091878496 5.19D-02 -2.46D-03 5 1 1 0
Virial theorem: -V/T = 2.003246
@ MULPOP B 0.45; F -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.092435891 2.16D-02 -5.57D-04 5 1 1 0
Virial theorem: -V/T = 2.003210
@ MULPOP B 0.45; F -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.092555151 4.63D-03 -1.19D-04 5 1 1 0
Virial theorem: -V/T = 2.003192
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 7 -124.092559632 6.54D-04 -4.48D-06 5 1 1 0
Virial theorem: -V/T = 2.003207
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 8 -124.092559708 8.09D-05 -7.58D-08 5 1 1 0
Virial theorem: -V/T = 2.003207
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 9 -124.092559708 8.14D-06 -8.06D-10 5 1 1 0
Virial theorem: -V/T = 2.003206
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 10 -124.092559708 1.88D-06 -7.45D-12 5 1 1 0
Virial theorem: -V/T = 2.003206
@ MULPOP B 0.45; F -0.45;
-----------------------------------------------------------------------------
@ 11 -124.092559708 4.86D-07 -5.12D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.092559708335 4.86D-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 -26.27999169 -7.79213727 -1.53550138 -0.70422547 -0.45326285
0.11892438 0.12440635 0.29984201 0.36206659 0.41551852
0.48728410 0.63726781 0.71289328 1.05345254 1.06156399
1.12989726 1.16921005 1.23605743 1.53160249 1.76838257
1.78643081 2.13401670 2.30041154 2.37971461 2.48131592
2 B1 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077
0.73710919 1.08318537 1.19201895 1.35971963 1.50084647
2.19914038 2.34751012 2.42830748 3.35522023 3.72243059
3.88879221 4.00831546 4.05785660 4.59419030 4.90277908
5.34317636
3 B2 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077
0.73710919 1.08318537 1.19201895 1.35971963 1.50084647
2.19914038 2.34751012 2.42830748 3.35522023 3.72243059
3.88879221 4.00831546 4.05785660 4.59419030 4.90277908
5.34317636
4 A2 0.36206659 1.06156399 1.16921005 1.78643081 2.37971461
3.35291530 3.38561482 3.92574797 4.86720844 5.00539600
5.46931550 11.99940643 12.03075524 15.02320961 15.37824616
31.45253698
E(LUMO) : 0.03600484 au (symmetry 3)
- E(HOMO) : -0.45326285 au (symmetry 1)
------------------------------------------
gap : 0.48926769 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.075 1.774
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.092559708335
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.608688740593
@ Final gradient norm: 0.000000485872
Date and time (Linux) : Wed Jan 22 13:34:17 2020
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9984 -0.0049 0.0023 -0.0046 0.1570 -0.0151
2 B :s -0.0000 -0.0092 0.0939 -0.5493 -0.8344 1.0109 -0.2908
3 B :s -0.0000 -0.0096 -0.0026 -0.0674 0.0318 4.7024 -0.3839
4 B :s 0.0000 0.0193 -0.0169 0.1380 -0.0842 -5.3160 0.7516
5 B :s 0.0001 0.0026 -0.0121 0.1519 -0.0801 -8.4250 0.0892
6 B :pz 0.0001 0.0327 0.0869 -0.2108 0.4649 -0.1846 -0.3607
7 B :pz -0.0001 -0.0184 -0.0004 -0.0177 -0.0134 0.0213 -0.6061
8 B :pz 0.0002 -0.0207 -0.0369 0.1166 -0.0257 0.0569 2.9494
9 B :pz -0.0000 -0.0081 -0.0168 0.0640 -0.0766 0.1094 -1.4961
10 B :dxx -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137
11 B :dyy -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137
12 B :dzz 0.0000 0.0012 0.0040 -0.0023 0.0026 -0.2046 0.0272
13 B :dxx 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303
14 B :dyy 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303
15 B :dzz -0.0002 -0.0046 0.0007 -0.0379 0.0310 1.6124 -0.1629
16 B :dxx -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991
17 B :dyy -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991
18 B :dzz 0.0000 -0.0007 0.0014 -0.0052 0.0184 1.7481 0.0521
19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143
20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143
21 B :fzzz -0.0000 0.0009 0.0016 -0.0022 0.0010 0.0001 -0.0144
22 B :fxxz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934
23 B :fyyz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934
24 B :fzzz -0.0001 0.0006 0.0027 -0.0080 -0.0012 0.0261 -0.2760
25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048
26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0010 -0.1312 0.0097
27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138
28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048
29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138
30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0659 0.0094
31 F :s 1.0017 0.0001 -0.0079 0.0002 0.0002 0.0017 0.0106
32 F :s 0.0066 0.0007 0.9361 0.1654 0.0494 0.0668 0.2145
33 F :s -0.0001 -0.0001 0.0066 0.0093 -0.0028 -0.0122 -0.0820
34 F :s -0.0023 -0.0002 -0.0063 -0.0031 0.0044 0.0863 0.0318
35 F :s -0.0029 0.0018 -0.0058 0.0356 0.0247 -0.2720 0.3759
36 F :pz -0.0041 -0.0010 -0.0385 0.7702 -0.3932 0.0465 -0.1747
37 F :pz 0.0022 0.0013 0.0043 -0.0056 0.0027 0.0320 0.0512
38 F :pz 0.0020 -0.0034 -0.0211 -0.0132 0.0041 -0.1603 -0.2361
39 F :pz 0.0010 -0.0003 0.0050 0.0113 -0.0349 0.2601 0.1701
46 F :dxx 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578
47 F :dyy 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578
48 F :dzz 0.0003 0.0006 0.0093 -0.0097 0.0032 -0.0096 -0.0566
52 F :fxxz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214
53 F :fyyz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214
54 F :fzzz -0.0001 0.0003 0.0008 0.0037 -0.0018 0.0176 0.0239
Orbital 8 9 10 11 12 13 14
1 B :s -0.0299 -0.0000 -0.1470 0.3033 -0.0216 -0.0189 -0.2536
2 B :s -0.4064 -0.0000 -0.2796 0.8514 -0.0686 -0.2766 -1.4553
3 B :s -0.9053 -0.0000 -5.7061 9.7621 -0.3202 -1.3567 -8.9173
4 B :s 0.6604 0.0000 10.7694 -14.1602 0.4967 4.6596 19.6738
5 B :s 2.0523 0.0000 3.8937 -10.0415 0.5119 -1.8602 2.4908
6 B :pz -0.7298 0.0000 0.3514 0.2725 -1.0707 -0.7896 -0.1549
7 B :pz 0.9378 0.0000 -0.5488 -0.3893 -2.7472 -1.1713 -1.3077
8 B :pz -4.5645 -0.0000 3.6391 2.5443 11.7894 6.4560 8.5639
9 B :pz 1.7259 0.0000 -0.2447 -0.0037 -0.7837 -1.1193 0.1032
10 B :dxx 0.0198 -0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766
11 B :dyy 0.0198 0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766
12 B :dzz 0.0620 0.0000 0.2671 -0.3927 0.1510 -0.1565 0.2765
13 B :dxx -0.2246 0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607
14 B :dyy -0.2246 -0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607
15 B :dzz -0.4018 -0.0000 -2.0921 3.1557 -0.9580 0.7766 -2.5231
16 B :dxx -0.4870 -0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494
17 B :dyy -0.4870 0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494
18 B :dzz -0.1866 -0.0000 0.0085 3.7929 0.6266 0.0224 0.6063
19 B :fxxz 0.0207 0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097
20 B :fyyz 0.0207 -0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097
21 B :fzzz 0.0246 -0.0000 -0.0106 -0.0095 -0.0582 -0.0240 -0.0242
22 B :fxxz 0.4240 -0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515
23 B :fyyz 0.4240 0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515
24 B :fzzz 0.4534 -0.0000 -0.0982 -0.0720 -1.2776 -0.3803 -0.3335
25 B :g500 0.0052 -0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259
26 B :g500 0.0105 -0.0000 0.1252 -0.2875 -0.0314 0.1075 0.2518
27 B :g500 0.0264 -0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174
28 B :g500 0.0052 0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259
29 B :g500 0.0264 0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174
30 B :g500 0.0240 0.0000 0.1087 -0.1154 0.0636 -0.0640 0.1024
31 F :s -0.0102 0.0000 -0.0101 -0.0161 -0.0183 0.0422 -0.1268
32 F :s 0.0850 0.0000 -0.2425 -0.1975 -0.0803 0.0544 -0.1441
33 F :s 0.0987 -0.0000 0.1303 0.1804 0.2457 -0.4305 1.6404
34 F :s 0.0070 -0.0000 0.5900 0.5518 0.2491 0.3273 2.2989
35 F :s -0.3447 0.0000 -4.0671 -3.7425 -2.3461 -0.2038 -15.6539
36 F :pz -0.4116 0.0000 0.0767 0.0022 0.0291 -0.4275 -0.0437
37 F :pz -0.1042 0.0000 0.0184 0.0562 -0.0184 0.4190 0.1101
38 F :pz 0.4369 -0.0000 -0.2731 -0.3352 0.1721 -2.0469 -0.5629
39 F :pz -0.4013 -0.0000 1.7426 1.1901 -0.3196 2.5795 3.7251
40 F :dxx 0.0042 -0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473
41 F :dyy 0.0042 0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473
42 F :dzz 0.0038 -0.0000 0.0051 0.0065 0.0018 -0.0129 0.0524
43 F :dxx 0.0086 -0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213
44 F :dyy 0.0086 0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213
45 F :dzz 0.0026 0.0000 0.0100 0.0048 0.0253 -0.0393 0.1181
46 F :dxx 0.0747 -0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908
47 F :dyy 0.0747 0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908
48 F :dzz 0.0465 0.0000 0.0938 0.1467 0.2671 -0.3739 1.4126
49 F :fxxz -0.0015 -0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031
50 F :fyyz -0.0015 0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031
51 F :fzzz -0.0014 0.0000 0.0030 0.0023 -0.0040 0.0111 0.0014
52 F :fxxz -0.0438 0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427
53 F :fyyz -0.0438 -0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427
54 F :fzzz -0.0446 0.0000 0.0402 0.0408 -0.0237 0.2200 0.0611
55 F :g500 0.0010 -0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157
56 F :g500 0.0021 0.0000 0.0003 0.0022 0.0079 -0.0132 0.0315
57 F :g500 0.0028 -0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364
58 F :g500 0.0010 0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157
59 F :g500 0.0028 0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364
60 F :g500 0.0017 -0.0000 0.0029 0.0037 -0.0011 -0.0019 0.0199
Orbital 15
10 B :dxx -0.3505
11 B :dyy 0.3505
13 B :dxx 2.4507
14 B :dyy -2.4507
16 B :dxx -0.5824
17 B :dyy 0.5824
22 B :fxxz 0.0617
23 B :fyyz -0.0617
25 B :g500 -0.1854
27 B :g500 -0.1861
28 B :g500 0.1854
29 B :g500 0.1861
46 F :dxx 0.0273
47 F :dyy -0.0273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686
2 B :px -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042
3 B :px 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218
4 B :px 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950
5 B :dxz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778
6 B :dxz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691
7 B :dxz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303
8 B :fxxx -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
9 B :fxyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
10 B :fxzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040
11 B :fxxx -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
12 B :fxyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
13 B :fxzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548
14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594
17 F :px -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808
18 F :px 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870
19 F :px -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243
20 F :px -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847
22 F :dxz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120
23 F :dxz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560
24 F :fxxx -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
25 F :fxyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
26 F :fxzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038
27 F :fxxx -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
28 F :fxyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
29 F :fxzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712
Orbital 8 9 10 11
1 B :px 0.0000 0.0906 1.1340 -0.0141
2 B :px -0.0000 0.1675 -2.1102 0.0863
3 B :px -0.0000 -0.7379 10.0216 -0.1460
4 B :px -0.0000 -0.0917 -1.2502 0.2122
5 B :dxz -0.0000 -0.1434 0.0131 -0.4517
6 B :dxz 0.0000 1.0223 -0.0222 2.3882
7 B :dxz 0.0000 -0.6958 0.0889 0.3084
8 B :fxxx 0.0259 -0.0164 -0.0725 0.0128
9 B :fxyy -0.0777 -0.0164 -0.0725 0.0128
10 B :fxzz 0.0000 0.0823 -0.0805 -0.0598
11 B :fxxx -0.2174 0.2446 -1.4834 -0.0079
12 B :fxyy 0.6521 0.2446 -1.4834 -0.0079
13 B :fxzz 0.0000 -0.7301 -1.4167 0.5670
14 B :g500 -0.0010 -0.0734 0.0014 -0.2001
15 B :g500 0.0030 -0.0734 0.0014 -0.2001
16 B :g500 -0.0000 -0.0858 0.0008 -0.2254
17 F :px 0.0000 0.1187 0.0486 -0.5057
18 F :px -0.0000 -0.1064 -0.0334 -1.2644
19 F :px -0.0000 0.4350 0.1500 5.4805
20 F :px -0.0000 0.6211 -0.1901 -1.5857
21 F :dxz 0.0000 0.0109 0.0023 0.0008
22 F :dxz -0.0000 0.0059 0.0053 0.1243
23 F :dxz -0.0000 0.0179 0.0321 1.2160
24 F :fxxx 0.0001 0.0002 -0.0001 -0.0252
25 F :fxyy -0.0002 0.0002 -0.0001 -0.0252
26 F :fxzz 0.0000 -0.0068 -0.0013 -0.0243
27 F :fxxx -0.0010 -0.0515 -0.0144 -0.5923
28 F :fxyy 0.0029 -0.0515 -0.0144 -0.5923
29 F :fxzz -0.0000 -0.0138 -0.0093 -0.6008
30 F :g500 0.0000 0.0030 -0.0002 -0.0235
31 F :g500 -0.0000 0.0030 -0.0002 -0.0235
32 F :g500 0.0000 0.0015 -0.0001 -0.0231
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686
2 B :py -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042
3 B :py 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218
4 B :py 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950
5 B :dyz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778
6 B :dyz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691
7 B :dyz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303
8 B :fxxy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
9 B :fyyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002
10 B :fyzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040
11 B :fxxy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
12 B :fyyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249
13 B :fyzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548
14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573
16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594
17 F :py -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808
18 F :py 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870
19 F :py -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243
20 F :py -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847
22 F :dyz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120
23 F :dyz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560
24 F :fxxy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
25 F :fyyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017
26 F :fyzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038
27 F :fxxy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
28 F :fyyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783
29 F :fyzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712
Orbital 8 9 10 11
1 B :py 0.0000 0.0906 1.1340 -0.0141
2 B :py -0.0000 0.1675 -2.1102 0.0863
3 B :py -0.0000 -0.7379 10.0216 -0.1460
4 B :py -0.0000 -0.0917 -1.2502 0.2122
5 B :dyz -0.0000 -0.1434 0.0131 -0.4517
6 B :dyz 0.0000 1.0223 -0.0222 2.3882
7 B :dyz 0.0000 -0.6958 0.0889 0.3084
8 B :fxxy -0.0777 -0.0164 -0.0725 0.0128
9 B :fyyy 0.0259 -0.0164 -0.0725 0.0128
10 B :fyzz 0.0000 0.0823 -0.0805 -0.0598
11 B :fxxy 0.6521 0.2446 -1.4834 -0.0079
12 B :fyyy -0.2174 0.2446 -1.4834 -0.0079
13 B :fyzz 0.0000 -0.7301 -1.4167 0.5670
14 B :g500 0.0030 -0.0734 0.0014 -0.2001
15 B :g500 -0.0010 -0.0734 0.0014 -0.2001
16 B :g500 -0.0000 -0.0858 0.0008 -0.2254
17 F :py -0.0000 0.1187 0.0486 -0.5057
18 F :py -0.0000 -0.1064 -0.0334 -1.2644
19 F :py -0.0000 0.4350 0.1500 5.4805
20 F :py -0.0000 0.6211 -0.1901 -1.5857
21 F :dyz 0.0000 0.0109 0.0023 0.0008
22 F :dyz -0.0000 0.0059 0.0053 0.1243
23 F :dyz -0.0000 0.0179 0.0321 1.2160
24 F :fxxy -0.0002 0.0002 -0.0001 -0.0252
25 F :fyyy 0.0001 0.0002 -0.0001 -0.0252
26 F :fyzz 0.0000 -0.0068 -0.0013 -0.0243
27 F :fxxy 0.0029 -0.0515 -0.0144 -0.5923
28 F :fyyy -0.0010 -0.0515 -0.0144 -0.5923
29 F :fyzz -0.0000 -0.0138 -0.0093 -0.6008
30 F :g500 -0.0000 0.0030 -0.0002 -0.0235
31 F :g500 0.0000 0.0030 -0.0002 -0.0235
32 F :g500 0.0000 0.0015 -0.0001 -0.0231
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2604 0.7010 -0.0985 -0.0056 -1.6134 0.0000 0.0050
2 B :dxy -1.4882 -4.9014 0.6996 -0.0406 7.0243 -0.0000 0.0096
3 B :dxy 1.3233 1.1647 -0.1211 -0.1332 -0.8535 0.0000 -0.0316
4 B :fxyz -0.0002 0.0105 0.1163 0.0467 -0.0160 0.0000 -0.1500
5 B :fxyz 0.0083 -0.1234 -0.9711 -0.5207 0.0279 0.0000 0.0372
6 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 -0.2887 0.1013
7 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 0.2887 0.1013
8 B :g500 0.1243 0.3723 -0.0602 0.0391 -0.7333 -0.0000 -0.6084
10 F :dxy 0.0023 -0.0050 -0.0154 0.0991 -0.0036 -0.0000 0.0256
11 F :dxy 0.0059 -0.0546 -0.2171 1.0705 -0.0551 -0.0000 0.2277
12 F :fxyz 0.0001 0.0010 0.0031 -0.0001 -0.0011 -0.0000 -0.0264
13 F :fxyz -0.0024 -0.0011 -0.0085 0.0019 0.0061 -0.0000 0.2485
14 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 -0.0003 -0.0027
15 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 0.0003 -0.0027
16 F :g500 0.0005 0.0012 0.0046 -0.0225 0.0002 -0.0000 -0.0084
Orbital 8 9 10
1 B :dxy 0.0033 -0.0317 0.3500
2 B :dxy -0.0615 1.4179 5.3631
3 B :dxy 0.0199 -0.1465 -0.4908
4 B :fxyz -1.1923 0.0440 -0.0195
5 B :fxyz 0.5977 0.1321 -0.0103
6 B :g500 -0.0081 -0.2024 -0.6756
7 B :g500 -0.0081 -0.2024 -0.6756
8 B :g500 0.1084 0.1004 -0.7207
9 F :dxy -0.0014 -0.0471 0.0110
10 F :dxy -0.0271 -0.0270 0.0047
11 F :dxy -0.1061 0.0322 -0.0286
12 F :fxyz -0.0038 -0.0830 0.0138
13 F :fxyz 0.0216 0.9970 -0.1698
14 F :g500 0.0003 -0.0317 0.0076
15 F :g500 0.0003 -0.0317 0.0076
16 F :g500 -0.0052 -0.0283 0.0035
Total CPU time used in SIRIUS : 3.17 seconds
Total wall time used in SIRIUS : 1.80 seconds
Date and time (Linux) : Wed Jan 22 13:34:17 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2800
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7921
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4574916288731430
Iter. 1: Coupled cluster CC2 energy : -124.4569656865545397
Iter. 2: Coupled cluster CC2 energy : -124.4634589030047636
Iter. 3: Coupled cluster CC2 energy : -124.4668444880783653
Iter. 4: Coupled cluster CC2 energy : -124.4673663658565630
Iter. 5: Coupled cluster CC2 energy : -124.4674573963900741
Iter. 6: Coupled cluster CC2 energy : -124.4675235648395528
Iter. 7: Coupled cluster CC2 energy : -124.4675405040603806
Iter. 8: Coupled cluster CC2 energy : -124.4675359940925148
Iter. 9: Coupled cluster CC2 energy : -124.4675355592072492
Iter. 10: Coupled cluster CC2 energy : -124.4675352041715968
Iter. 11: Coupled cluster CC2 energy : -124.4675350380806549
Iter. 12: Coupled cluster CC2 energy : -124.4675348443343808
Iter. 13: Coupled cluster CC2 energy : -124.4675347564514709
Iter. 14: Coupled cluster CC2 energy : -124.4675347037430981
Iter. 15: Coupled cluster CC2 energy : -124.4675346860028213
Iter. 16: Coupled cluster CC2 energy : -124.4675346830356375
CC2 energy converged to within 0.10D-07 is -124.467534683036
Final 2-norm of the CC vector function: 5.89301826D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total MP2 energy: -124.4574916289
Total CC2 energy: -124.4675346830
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639082057 7.1813075827
2 0.2690254545 7.3205550045
3 0.3479687209 9.4687105566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.203626477291394
@@ 1 2 -124.198509228541482
@@ 1 3 -124.119565962166376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2010 %
Double Excitation Contribution : 8.7990 %
||T1||/||T2|| : 3.2195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.640893 |
| 2 2 | 2 1 | 167 | | 0.201245 |
| 3 3 | 1 1 | 197 | | -0.640863 |
| 3 3 | 2 1 | 198 | | -0.201232 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.061549 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | 0.061546 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.093651 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.093647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.190998
Printed all double excitations greater than 0.059326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2135 %
Double Excitation Contribution : 10.7865 %
||T1||/||T2|| : 2.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.610057 |
| 2 2 | 2 1 | 167 | | 0.192413 |
| 3 3 | 1 1 | 197 | | 0.610023 |
| 3 3 | 2 1 | 198 | | 0.192398 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090750 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.152930 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.188906
Printed all double excitations greater than 0.065686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2945 %
Double Excitation Contribution : 4.7055 %
||T1||/||T2|| : 4.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.890732 |
| 1 1 | 3 3 | 113 | | 0.240292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058681 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.046711 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.051266 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.051265 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.047872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043384
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546110464 6.9283190073
2 0.2611086903 7.1051288917
3 0.2671566174 7.2697013612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.212923636651240
@@ 1 2 -124.206425992758298
@@ 1 3 -124.200378065601697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8029 %
Double Excitation Contribution (+/-): 1.6143 % / 1.5828 %
||T1||/||T2|| : 5.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.655313 |
| 2 2 | 2 1 | 167 | | 0.202113 |
| 3 3 | 1 1 | 197 | | 0.655349 |
| 3 3 | 2 1 | 198 | | 0.202126 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.071771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5515 %
Double Excitation Contribution (+/-): 1.0352 % / 2.4133 %
||T1||/||T2|| : 5.2913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.659078 |
| 2 2 | 2 1 | 167 | | 0.203650 |
| 3 3 | 1 1 | 197 | | -0.659050 |
| 3 3 | 2 1 | 198 | | -0.203648 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.080493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.2620 % / 0.5573 %
||T1||/||T2|| : 11.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.233791 |
| 1 1 | 2 3 | 112 | | 0.763959 |
| 1 1 | 3 3 | 113 | | 0.556204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 9 2 1 | 57 9 | (-) 1605 | 0.003717 |
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005547 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.006535 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.004303 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.010189 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009167 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.004514 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.009757 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.010805 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013046 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.004004 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.003631 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005447 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005067 |
| 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | -0.004231 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004918 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004016 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.006169 |
| 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | -0.004092 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.004942 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004366 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.013413 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.004487 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.008140 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.006947 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006875 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007357 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.005729 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005850 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006910 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.005944 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.016202 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014235 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.004587 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.004000 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006921 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007789 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.007040 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.007695 |
| 2 1 2 1 | 6 2 1 2 | 171 57 | (-) 14592 | -0.004026 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.012407 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.005085 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (+) 13919 | 0.003890 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004080 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.004552 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.003958 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004401 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.006997 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.004561 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.007506 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004607 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.004795 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | 0.003860 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004066 |
| 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.003716 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.004293 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.005943 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.016202 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014236 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.004587 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.004000 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006921 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007789 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.007040 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.007695 |
| 3 1 3 1 | 6 2 1 2 | 202 57 | (-) 20358 | -0.004026 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.012407 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.005086 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (+) 19561 | 0.003889 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004080 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.004552 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.003958 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004401 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.006996 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.004561 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.007505 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004607 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.004795 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | 0.003859 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004066 |
| 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.003716 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.004292 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.011150 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.005863 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.005052 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004312 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.008431 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.005050 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005690 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.003759 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.005863 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.005052 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004312 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.008431 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.005050 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005690 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.003759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003621
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2106465006 5.7319828595
2 0.3818540342 10.3907768355
3 0.3983707648 10.8402199380
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.256888182466398
@@ 2 2 -124.085680648882644
@@ 2 3 -124.069163918271400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5036 %
Double Excitation Contribution : 4.4964 %
||T1||/||T2|| : 4.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.197040 |
| 2 1 | 1 3 | 63 | | 0.905120 |
| 2 1 | 2 3 | 64 | | 0.273317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.049745 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053393 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.055295 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8845 %
Double Excitation Contribution : 8.1155 %
||T1||/||T2|| : 3.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.300538 |
| 1 2 | 2 1 | 95 | | 0.761726 |
| 1 2 | 3 1 | 96 | | 0.316163 |
| 2 1 | 1 2 | 32 | | -0.334799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 3 3 | 76 131 | 21396 | -0.058993 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.099152 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.082634 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.065519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2162 %
Double Excitation Contribution : 7.7838 %
||T1||/||T2|| : 3.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.327203 |
| 2 1 | 1 2 | 32 | | 0.770055 |
| 2 1 | 2 2 | 33 | | 0.241359 |
| 2 1 | 1 3 | 63 | | 0.288744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.058795 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058350 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.063024 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.066313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112764162 3.0279853140
2 0.3464433530 9.4272031842
3 0.3704518802 10.0805084439
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.356258266861232
@@ 2 2 -124.121091330083985
@@ 2 3 -124.097082802819045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5361 %
Double Excitation Contribution (+/-): 0.1122 % / 0.3517 %
||T1||/||T2|| : 14.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.908993 |
| 2 1 | 2 3 | 64 | | 0.381149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.014052 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.014909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2500 %
Double Excitation Contribution (+/-): 0.7779 % / 1.9721 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.880383 |
| 2 1 | 2 2 | 33 | | 0.313409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.040085 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042228 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036861 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.042735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3481 %
Double Excitation Contribution (+/-): 0.7428 % / 1.9091 %
||T1||/||T2|| : 6.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.293982 |
| 1 2 | 2 1 | 95 | | -0.817211 |
| 1 2 | 3 1 | 96 | | -0.376157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.049168 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | 0.038301 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.043460 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.032852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2106465006 5.7319828595
2 0.3818540342 10.3907768355
3 0.3983707648 10.8402199380
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.256888182466383
@@ 3 2 -124.085680648882615
@@ 3 3 -124.069163918271414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5036 %
Double Excitation Contribution : 4.4964 %
||T1||/||T2|| : 4.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.197040 |
| 3 1 | 1 3 | 63 | | 0.905120 |
| 3 1 | 2 3 | 64 | | 0.273317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.049745 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061188 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.055295 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8845 %
Double Excitation Contribution : 8.1155 %
||T1||/||T2|| : 3.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.300538 |
| 1 3 | 2 1 | 111 | | 0.761726 |
| 1 3 | 3 1 | 112 | | 0.316163 |
| 3 1 | 1 2 | 32 | | -0.334799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.082634 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.099152 |
| 4 1 2 1 | 7 43 1 3 | 100 153 | 25028 | -0.058993 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.065519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2162 %
Double Excitation Contribution : 7.7838 %
||T1||/||T2|| : 3.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.327203 |
| 3 1 | 1 2 | 32 | | 0.770055 |
| 3 1 | 2 2 | 33 | | 0.241359 |
| 3 1 | 1 3 | 63 | | 0.288744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.066313 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058350 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.063024 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.058795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112764162 3.0279853140
2 0.3464433530 9.4272031842
3 0.3704518802 10.0805084439
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.356258266861218
@@ 3 2 -124.121091330083985
@@ 3 3 -124.097082802819017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5361 %
Double Excitation Contribution (+/-): 0.1122 % / 0.3517 %
||T1||/||T2|| : 14.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.908993 |
| 3 1 | 2 3 | 64 | | 0.381149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.014052 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.014909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2500 %
Double Excitation Contribution (+/-): 0.7779 % / 1.9721 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.880383 |
| 3 1 | 2 2 | 33 | | 0.313409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042735 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036861 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.042228 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.040085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3481 %
Double Excitation Contribution (+/-): 0.7428 % / 1.9091 %
||T1||/||T2|| : 6.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.293982 |
| 1 3 | 2 1 | 111 | | -0.817211 |
| 1 3 | 3 1 | 112 | | -0.376157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.043460 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.049168 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.032852 |
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | -0.038301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639084166 7.1813133203
2 0.2654648332 7.2236655696
3 0.4956380287 13.4869968287
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.203626266436800
@@ 4 2 -124.202069849864642
@@ 4 3 -123.971896654311124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5631 %
Double Excitation Contribution : 10.4369 %
||T1||/||T2|| : 2.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.635096 |
| 2 3 | 2 1 | 81 | | 0.199425 |
| 3 2 | 1 1 | 49 | | 0.635096 |
| 3 2 | 2 1 | 50 | | 0.199425 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096457 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089152 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089152 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.189276
Printed all double excitations greater than 0.064612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1992 %
Double Excitation Contribution : 9.8008 %
||T1||/||T2|| : 3.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637571 |
| 2 3 | 2 1 | 81 | | 0.198847 |
| 3 2 | 1 1 | 49 | | -0.637571 |
| 3 2 | 2 1 | 50 | | -0.198847 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085813 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085813 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085813 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.189947
Printed all double excitations greater than 0.062612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9146 %
Double Excitation Contribution : 10.0854 %
||T1||/||T2|| : 2.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.205992 |
| 2 3 | 2 1 | 81 | | -0.630850 |
| 3 2 | 1 1 | 49 | | 0.205992 |
| 3 2 | 2 1 | 50 | | -0.630850 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.092615 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.083332 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.083332 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.092615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189647
Printed all double excitations greater than 0.063515
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611094544 7.1051496854
2 0.2651328580 7.2146320646
3 0.4963027469 13.5050847308
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.206425228604047
@@ 4 2 -124.202401825078113
@@ 4 3 -123.971231936118869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5515 %
Double Excitation Contribution (+/-): 1.0352 % / 2.4133 %
||T1||/||T2|| : 5.2913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659065 |
| 2 3 | 2 1 | 81 | | 0.203647 |
| 3 2 | 1 1 | 49 | | 0.659065 |
| 3 2 | 2 1 | 50 | | 0.203647 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042147 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038348 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038348 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3042 %
Double Excitation Contribution (+/-): 1.0617 % / 2.6340 %
||T1||/||T2|| : 5.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659081 |
| 2 3 | 2 1 | 81 | | 0.204427 |
| 3 2 | 1 1 | 49 | | -0.659081 |
| 3 2 | 2 1 | 50 | | -0.204427 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.048123 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040528 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.040528 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0572 %
Double Excitation Contribution (+/-): 1.3110 % / 2.6318 %
||T1||/||T2|| : 4.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.207690 |
| 2 3 | 2 1 | 81 | | -0.653842 |
| 3 2 | 1 1 | 49 | | 0.207690 |
| 3 2 | 2 1 | 50 | | -0.653842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.047781 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.042973 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.042973 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.047781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196018
Printed all double excitations greater than 0.039713
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4675346830356375
Iter. 1: Coupled cluster CCSD energy : -124.4513084947120234
Iter. 2: Coupled cluster CCSD energy : -124.4603146395625970
Iter. 3: Coupled cluster CCSD energy : -124.4664017887694030
Iter. 4: Coupled cluster CCSD energy : -124.4656668030155515
Iter. 5: Coupled cluster CCSD energy : -124.4657715634223365
Iter. 6: Coupled cluster CCSD energy : -124.4656764055752802
Iter. 7: Coupled cluster CCSD energy : -124.4656407565634311
Iter. 8: Coupled cluster CCSD energy : -124.4656356190259316
Iter. 9: Coupled cluster CCSD energy : -124.4656372840057230
Iter. 10: Coupled cluster CCSD energy : -124.4656355299032242
Iter. 11: Coupled cluster CCSD energy : -124.4656357071205690
Iter. 12: Coupled cluster CCSD energy : -124.4656355741599469
Iter. 13: Coupled cluster CCSD energy : -124.4656355932025349
Iter. 14: Coupled cluster CCSD energy : -124.4656355107286743
Iter. 15: Coupled cluster CCSD energy : -124.4656355005179762
Iter. 16: Coupled cluster CCSD energy : -124.4656355156008232
Iter. 17: Coupled cluster CCSD energy : -124.4656355167145847
CCSD energy converged to within 0.10D-07 is -124.465635516715
Final 2-norm of the CC vector function: 3.72779757D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.4675346830
Total CCSD energy: -124.4656355167
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2931469672 7.9769347535
2 0.3129632165 8.5161623277
3 0.3612407840 9.8298617657
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.172488549549030
@@ 1 2 -124.152672300216807
@@ 1 3 -124.104394732717140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7451 %
Double Excitation Contribution : 8.2549 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.642952 |
| 2 2 | 2 1 | 167 | | 0.195188 |
| 3 3 | 1 1 | 197 | | -0.642952 |
| 3 3 | 2 1 | 198 | | -0.195188 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.063348 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.063348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9293 %
Double Excitation Contribution : 7.0707 %
||T1||/||T2|| : 3.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.448129 |
| 1 1 | 3 3 | 113 | | 0.251329 |
| 2 2 | 1 1 | 166 | | 0.538399 |
| 3 3 | 1 1 | 197 | | 0.538399 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.070969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9029 %
Double Excitation Contribution : 9.0971 %
||T1||/||T2|| : 3.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.256460 |
| 1 1 | 2 3 | 112 | | 0.723318 |
| 2 2 | 1 1 | 166 | | -0.341842 |
| 3 3 | 1 1 | 197 | | -0.341842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060623 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.065273 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.074412 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.091143 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.074412 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.091143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060323
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2722449536 7.4081620312
2 0.2792324499 7.5983014770
3 0.2885804526 7.8526735701
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193390563131857
@@ 1 2 -124.186403066856187
@@ 1 3 -124.177055064155212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9943 %
Double Excitation Contribution (+/-): 0.1867 % / 0.8191 %
||T1||/||T2|| : 9.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.219170 |
| 1 1 | 2 3 | 112 | | 0.769021 |
| 1 1 | 3 3 | 113 | | 0.569325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.004633 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.006510 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.005822 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.009308 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.008496 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006262 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.012277 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011047 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.016651 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.004615 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004604 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005424 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005626 |
| 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | -0.004026 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004821 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.005733 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005351 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008398 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (+) 6613 | -0.004143 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004937 |
| 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | -0.004029 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005091 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004570 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.004187 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | 0.004048 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (-) 6963 | -0.004258 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.004375 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015973 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.005973 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.014486 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009398 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008458 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010564 |
| 1 1 1 1 | 9 2 3 3 | 119 112 | (-) 7133 | 0.004622 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008965 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005551 |
| 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | 0.004446 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009094 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.004365 |
| 1 1 1 1 | 11 3 3 3 | 121 113 | (-) 7373 | 0.004041 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010131 |
| 1 1 1 1 | 13 8 3 3 | 123 118 | (-) 7621 | 0.004260 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.010911 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014770 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005438 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005613 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006978 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.004763 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006121 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.008133 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.011110 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004376 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005472 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004542 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.005882 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.007271 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.005503 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004798 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.004157 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004545 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.010911 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014770 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005438 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005613 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006978 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.004763 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006121 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.008133 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.011110 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004376 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005472 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004542 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.005882 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.007271 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.005503 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004798 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.004157 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004545 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.011989 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.006063 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009660 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006547 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007905 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004278 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006065 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.004676 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.004755 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005112 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013168 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007142 |
| 2 2 1 1 | 8 1 3 3 | 70 63 | (-) 28356 | -0.004090 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006859 |
| 2 2 1 1 | 6 2 3 3 | 68 64 | (-) 28220 | -0.004171 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.004776 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.009055 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005848 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.004920 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004180 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.011989 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.006063 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009660 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006547 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007905 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004278 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006065 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.004676 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.004755 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005112 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013168 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007142 |
| 3 3 1 1 | 8 1 3 3 | 70 63 | (-) 41886 | -0.004090 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006859 |
| 3 3 1 1 | 6 2 3 3 | 68 64 | (-) 41750 | -0.004171 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.004776 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.009055 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005848 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.004920 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.004011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5416 %
Double Excitation Contribution (+/-): 1.0010 % / 1.4574 %
||T1||/||T2|| : 6.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.653477 |
| 3 3 | 1 1 | 197 | | 0.653477 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.034083 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.034083 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3760 %
Double Excitation Contribution (+/-): 0.7507 % / 1.8733 %
||T1||/||T2|| : 6.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.661343 |
| 2 2 | 2 1 | 167 | | 0.198393 |
| 3 3 | 1 1 | 197 | | -0.661343 |
| 3 3 | 2 1 | 198 | | -0.198393 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033387 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.033199 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033387 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.033199 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2150215487 5.8510339738
2 0.3911216697 10.6429620271
3 0.4074536308 11.0873772956
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.250613968061145
@@ 2 2 -124.074513847011417
@@ 2 3 -124.058181885909534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8250 %
Double Excitation Contribution : 6.1750 %
||T1||/||T2|| : 3.8980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900034 |
| 2 1 | 2 3 | 64 | | 0.278706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.063369 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.076812 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051621 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.068901 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.051621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7562 %
Double Excitation Contribution : 9.2438 %
||T1||/||T2|| : 3.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.225260 |
| 1 2 | 2 1 | 95 | | 0.716524 |
| 1 2 | 3 1 | 96 | | 0.378561 |
| 2 1 | 1 2 | 32 | | -0.390235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074811 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.067800 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.061348 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.066887 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.068549 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190532
Printed all double excitations greater than 0.060807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5853 %
Double Excitation Contribution : 10.4147 %
||T1||/||T2|| : 2.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.390777 |
| 1 2 | 3 1 | 96 | | 0.204753 |
| 2 1 | 1 2 | 32 | | 0.715450 |
| 2 1 | 2 2 | 33 | | 0.218264 |
| 2 1 | 1 3 | 63 | | 0.248929 |
| 2 1 | 2 3 | 64 | | -0.218574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084361 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.064754 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.114082 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.074930 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.077739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.189299
Printed all double excitations greater than 0.064544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190216159 3.2387429201
2 0.3564300204 9.6989542303
3 0.3782047523 10.2914748244
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.346613900792377
@@ 2 2 -124.109205496267620
@@ 2 3 -124.087430764431858
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 : 99.3892 %
Double Excitation Contribution (+/-): 0.0902 % / 0.5206 %
||T1||/||T2|| : 12.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.907923 |
| 2 1 | 2 3 | 64 | | 0.380640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016616 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution (+/-): 0.5069 % / 2.2889 %
||T1||/||T2|| : 5.8965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.228319 |
| 2 1 | 1 2 | 32 | | 0.859138 |
| 2 1 | 2 2 | 33 | | 0.309938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034568 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.041650 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.034609 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.052160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6913 %
Double Excitation Contribution (+/-): 0.3951 % / 1.9136 %
||T1||/||T2|| : 6.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.231842 |
| 1 2 | 2 1 | 95 | | -0.779593 |
| 1 2 | 3 1 | 96 | | -0.439657 |
| 2 1 | 1 2 | 32 | | 0.243883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.032009 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.040514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030389
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2150215487 5.8510339738
2 0.3911216697 10.6429620271
3 0.4074536308 11.0873772956
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.250613968061160
@@ 3 2 -124.074513847011431
@@ 3 3 -124.058181885909548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8250 %
Double Excitation Contribution : 6.1750 %
||T1||/||T2|| : 3.8980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900034 |
| 3 1 | 2 3 | 64 | | 0.278706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.063369 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.076812 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051621 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.068901 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.051621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7562 %
Double Excitation Contribution : 9.2438 %
||T1||/||T2|| : 3.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.225260 |
| 1 3 | 2 1 | 111 | | 0.716524 |
| 1 3 | 3 1 | 112 | | 0.378561 |
| 3 1 | 1 2 | 32 | | -0.390235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074811 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.067800 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.066887 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.061348 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.068549 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190532
Printed all double excitations greater than 0.060807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5853 %
Double Excitation Contribution : 10.4147 %
||T1||/||T2|| : 2.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.390777 |
| 1 3 | 3 1 | 112 | | 0.204753 |
| 3 1 | 1 2 | 32 | | 0.715450 |
| 3 1 | 2 2 | 33 | | 0.218264 |
| 3 1 | 1 3 | 63 | | 0.248929 |
| 3 1 | 2 3 | 64 | | -0.218574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084361 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.064754 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.114082 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.077739 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.074930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.189299
Printed all double excitations greater than 0.064544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190216159 3.2387429201
2 0.3564300204 9.6989542303
3 0.3782047523 10.2914748244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.346613900792391
@@ 3 2 -124.109205496267634
@@ 3 3 -124.087430764431858
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 : 99.3892 %
Double Excitation Contribution (+/-): 0.0902 % / 0.5206 %
||T1||/||T2|| : 12.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.907923 |
| 3 1 | 2 3 | 64 | | 0.380640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016616 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution (+/-): 0.5069 % / 2.2889 %
||T1||/||T2|| : 5.8965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.228319 |
| 3 1 | 1 2 | 32 | | 0.859138 |
| 3 1 | 2 2 | 33 | | 0.309938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034568 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.041650 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.034609 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.052160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6913 %
Double Excitation Contribution (+/-): 0.3951 % / 1.9136 %
||T1||/||T2|| : 6.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.231842 |
| 1 3 | 2 1 | 111 | | -0.779593 |
| 1 3 | 3 1 | 112 | | -0.439657 |
| 3 1 | 1 2 | 32 | | 0.243883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.032009 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.040514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2931479151 7.9769605479
2 0.2959798643 8.0540218048
3 0.4133350625 11.2474191938
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.172487601624795
@@ 4 2 -124.169655652455049
@@ 4 3 -124.052300454189961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7008 %
Double Excitation Contribution : 9.2992 %
||T1||/||T2|| : 3.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639277 |
| 2 3 | 2 1 | 81 | | 0.194090 |
| 3 2 | 1 1 | 49 | | 0.639277 |
| 3 2 | 2 1 | 50 | | 0.194090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.095211 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.062981 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.062981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5727 %
Double Excitation Contribution : 7.4273 %
||T1||/||T2|| : 3.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.646270 |
| 2 3 | 2 1 | 81 | | 0.194897 |
| 3 2 | 1 1 | 49 | | -0.646270 |
| 3 2 | 2 1 | 50 | | -0.194897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.063893 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.063893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2748 %
Double Excitation Contribution : 85.7252 %
||T1||/||T2|| : 0.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.090576 |
| 3 2 | 1 1 | 49 | | 0.090576 |
| 4 1 | 1 3 | 33 | | -0.333899 |
| 4 1 | 2 3 | 34 | | 0.105496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.778467 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.300634 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.300634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.075564
Printed all double excitations greater than 0.185176
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2885799538 7.8526599981
2 0.2925983565 7.9620062976
3 0.3968025236 10.7975459257
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.177055562915058
@@ 4 2 -124.173037160225562
@@ 4 3 -124.068832993094148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3760 %
Double Excitation Contribution (+/-): 0.7506 % / 1.8734 %
||T1||/||T2|| : 6.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.661348 |
| 2 3 | 2 1 | 81 | | 0.198378 |
| 3 2 | 1 1 | 49 | | 0.661348 |
| 3 2 | 2 1 | 50 | | 0.198378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033387 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.033201 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033387 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.033201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6955 %
Double Excitation Contribution (+/-): 0.7671 % / 2.5374 %
||T1||/||T2|| : 5.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.660386 |
| 2 3 | 2 1 | 81 | | 0.199086 |
| 3 2 | 1 1 | 49 | | -0.660386 |
| 3 2 | 2 1 | 50 | | -0.199086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.055589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3739 %
Double Excitation Contribution (+/-): 2.7994 % / 87.8268 %
||T1||/||T2|| : 0.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.207515 |
| 3 2 | 1 1 | 49 | | -0.207515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.781500 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.318980 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.318980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.061234
Printed all double excitations greater than 0.190396
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4656355167145847
Iter. 1: Coupled cluster CC3 energy : -124.4832888431708966
Iter. 2: Coupled cluster CC3 energy : -124.4822882335168970
Iter. 3: Coupled cluster CC3 energy : -124.4832488759579832
Iter. 4: Coupled cluster CC3 energy : -124.4837429682529972
Iter. 5: Coupled cluster CC3 energy : -124.4837149925316879
Iter. 6: Coupled cluster CC3 energy : -124.4836777233844032
Iter. 7: Coupled cluster CC3 energy : -124.4836890572911443
Iter. 8: Coupled cluster CC3 energy : -124.4836873088251252
Iter. 9: Coupled cluster CC3 energy : -124.4836871639295026
Iter. 10: Coupled cluster CC3 energy : -124.4836873533571264
Iter. 11: Coupled cluster CC3 energy : -124.4836873581909913
CC3 energy converged to within 0.10D-07 is -124.483687358191
Final 2-norm of the CC vector function: 2.13167984D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.4656355167
Total CC3 energy: -124.4836873582
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.361241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743895430 7.4665192787
2 0.2865400168 7.7971504875
3 0.3507564843 9.5445694584
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.209297815157768
@@ 1 2 -124.197147341434430
@@ 1 3 -124.132930873891965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0889 %
Double Excitation Contribution : 14.9111 %
||T1||/||T2|| : 2.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.615256 |
| 2 2 | 2 1 | 167 | | 0.201273 |
| 3 3 | 1 1 | 197 | | -0.615256 |
| 3 3 | 2 1 | 198 | | -0.201273 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.092141 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.092141 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.104209 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.104209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.184487
Printed all double excitations greater than 0.077230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6378 %
Double Excitation Contribution : 16.3622 %
||T1||/||T2|| : 2.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.341128 |
| 1 1 | 3 3 | 113 | | 0.214632 |
| 2 2 | 1 1 | 166 | | 0.534024 |
| 3 3 | 1 1 | 197 | | 0.534024 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097983 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.177789 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8852
Printed all single excitations greater than 0.182907
Printed all double excitations greater than 0.080900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7838 %
Double Excitation Contribution : 12.2162 %
||T1||/||T2|| : 2.6806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.246121 |
| 1 1 | 2 3 | 112 | | 0.811370 |
| 1 1 | 3 3 | 113 | | 0.213738 |
| 2 2 | 1 1 | 166 | | -0.191163 |
| 3 3 | 1 1 | 197 | | -0.191163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073338 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.076025 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.095406 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.107004 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095406 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.107004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.187386
Printed all double excitations greater than 0.069903
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= 0.350756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274528 7.470295
2 0.286790 7.803965
3 0.350828 9.546505
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.132859760574917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1446 %
Double Excitation Contribution : 14.8554 %
||T1||/||T2|| : 2.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.615472 |
| 2 2 | 2 1 | 167 | | 0.201293 |
| 3 3 | 1 1 | 197 | | -0.615472 |
| 3 3 | 2 1 | 198 | | -0.201293 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.091956 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.091956 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.103801 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.103801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.184548
Printed all double excitations greater than 0.077086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7424 %
Double Excitation Contribution : 16.2576 %
||T1||/||T2|| : 2.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.341612 |
| 1 1 | 3 3 | 113 | | 0.214770 |
| 2 2 | 1 1 | 166 | | 0.534367 |
| 3 3 | 1 1 | 197 | | 0.534367 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097513 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.176682 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8855
Printed all single excitations greater than 0.183022
Printed all double excitations greater than 0.080642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8010 %
Double Excitation Contribution : 12.1990 %
||T1||/||T2|| : 2.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.246253 |
| 1 1 | 2 3 | 112 | | 0.810968 |
| 1 1 | 3 3 | 113 | | 0.213543 |
| 2 2 | 1 1 | 166 | | -0.192121 |
| 3 3 | 1 1 | 197 | | -0.192121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073259 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.075961 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.095337 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.106962 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095337 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.106962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.187404
Printed all double excitations greater than 0.069854
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= 0.286790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275358 7.492877
2 0.288208 7.842535
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= 0.288208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275340 7.492381
2 0.288177 7.841693
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.195510433609954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4722 %
Double Excitation Contribution : 14.5278 %
||T1||/||T2|| : 2.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.616810 |
| 2 2 | 2 1 | 167 | | 0.201191 |
| 3 3 | 1 1 | 197 | | -0.616810 |
| 3 3 | 2 1 | 198 | | -0.201191 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.090864 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.090864 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101563 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.184902
Printed all double excitations greater than 0.076231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3245 %
Double Excitation Contribution : 15.6755 %
||T1||/||T2|| : 2.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.344213 |
| 1 1 | 3 3 | 113 | | 0.215568 |
| 2 2 | 1 1 | 166 | | 0.536327 |
| 3 3 | 1 1 | 197 | | 0.536327 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094877 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.170584 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.094877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8873
Printed all single excitations greater than 0.183657
Printed all double excitations greater than 0.079185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275495 7.496598
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275494 7.496582
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 -124.208193030575785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5332 %
Double Excitation Contribution : 14.4668 %
||T1||/||T2|| : 2.4315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.617048 |
| 2 2 | 2 1 | 167 | | 0.201213 |
| 3 3 | 1 1 | 197 | | -0.617048 |
| 3 3 | 2 1 | 198 | | -0.201213 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.090667 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.090667 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101118 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.184968
Printed all double excitations greater than 0.076071
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
1 2.67954292D-01 1.45721567D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 2.67954292D-01-1.45721567D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26795429
2 0.26795429
3 0.27470570
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 1.457216D-04
2 -1.457216D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.288580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665415685 7.2529650290
2 0.2678461534 7.2884645906
3 0.2734266114 7.4403165749
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.217145789668038
@@ 1 2 -124.215841204744947
@@ 1 3 -124.210260746831651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8006 %
Double Excitation Contribution (+/-): 2.5665 % / 2.6329 %
||T1||/||T2|| : 4.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646123 |
| 2 2 | 2 1 | 167 | | 0.206363 |
| 3 3 | 1 1 | 197 | | 0.646123 |
| 3 3 | 2 1 | 198 | | 0.206363 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048639 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046664 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048639 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046664 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4069 %
Double Excitation Contribution (+/-): 0.3217 % / 1.2714 %
||T1||/||T2|| : 7.8595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.221637 |
| 1 1 | 2 3 | 112 | | 0.766342 |
| 1 1 | 3 3 | 113 | | 0.554478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007398 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006336 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011101 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009067 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006344 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014627 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012485 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018362 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005571 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005612 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005993 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005116 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006492 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007159 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009514 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005303 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017265 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006294 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015543 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009785 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008727 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011158 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009074 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005648 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009952 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010396 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007026 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018314 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019422 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006643 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007115 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006882 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007776 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005136 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006532 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015228 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010456 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005371 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005556 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006762 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006095 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018499 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010628 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.013798 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005516 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007653 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007026 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018314 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019422 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006643 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007115 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006882 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007776 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005136 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006532 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015228 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010456 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005371 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005556 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006762 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006095 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018499 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010628 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.013798 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005516 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007653 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.011882 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017541 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008045 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010155 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006573 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010846 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005273 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006352 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006238 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005742 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014024 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007433 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007120 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007306 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017526 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011817 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005754 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008784 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006721 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005754 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017541 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008045 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010155 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006573 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010846 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005273 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006352 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006238 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005742 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014024 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007433 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007120 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005754 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007306 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017526 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011817 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005754 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008784 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.005049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5078 %
Double Excitation Contribution (+/-): 1.5417 % / 3.9504 %
||T1||/||T2|| : 4.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648049 |
| 2 2 | 2 1 | 167 | | 0.208160 |
| 3 3 | 1 1 | 197 | | -0.648049 |
| 3 3 | 2 1 | 198 | | -0.208160 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048320 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.048156 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.048320 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.048156 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.094477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046871
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= 0.273427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266655 7.256059
2 0.267918 7.290411
3 0.273567 7.444147
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= 0.273567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266657 7.256098
2 0.267917 7.290400
3 0.273569 7.444185
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.210118576863294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8338 %
Double Excitation Contribution (+/-): 2.5420 % / 2.6242 %
||T1||/||T2|| : 4.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646091 |
| 2 2 | 2 1 | 167 | | 0.206277 |
| 3 3 | 1 1 | 197 | | 0.646091 |
| 3 3 | 2 1 | 198 | | 0.206277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048466 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046575 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048466 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046575 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4068 %
Double Excitation Contribution (+/-): 0.3220 % / 1.2712 %
||T1||/||T2|| : 7.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.221561 |
| 1 1 | 2 3 | 112 | | 0.765914 |
| 1 1 | 3 3 | 113 | | 0.554278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007387 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006332 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011083 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009061 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006344 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014610 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012462 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018349 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005562 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005607 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005990 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005113 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006487 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007156 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009515 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005300 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017246 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006289 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015531 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009777 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008720 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011148 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009067 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005643 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009944 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010389 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007032 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018275 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019303 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006633 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007066 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006874 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007749 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005134 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006531 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015265 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010328 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005374 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005531 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006800 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006129 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018571 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010625 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.013933 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005518 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007685 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007032 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018275 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019303 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006633 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007066 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006874 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007749 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005134 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006531 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015265 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010328 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005374 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005531 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006800 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006129 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018571 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010625 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.013933 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005518 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007685 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.012080 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017485 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008023 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010145 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006570 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010828 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005268 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006347 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006232 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005740 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014016 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007431 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007117 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007308 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017522 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011837 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005797 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008783 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006728 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005797 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017485 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008023 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010145 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006570 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010828 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005268 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006347 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006232 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005740 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014016 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007431 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007117 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005797 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007308 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017522 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011837 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005797 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008783 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.005049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5428 %
Double Excitation Contribution (+/-): 1.5324 % / 3.9247 %
||T1||/||T2|| : 4.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648201 |
| 2 2 | 2 1 | 167 | | 0.208100 |
| 3 3 | 1 1 | 197 | | -0.648201 |
| 3 3 | 2 1 | 198 | | -0.208100 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048170 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.048046 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.048170 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.048046 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.093841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046721
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= 0.267917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266700 7.257276
2 0.267932 7.290801
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.215755336800143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8458 %
Double Excitation Contribution (+/-): 2.5333 % / 2.6209 %
||T1||/||T2|| : 4.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646050 |
| 2 2 | 2 1 | 167 | | 0.206221 |
| 3 3 | 1 1 | 197 | | 0.646050 |
| 3 3 | 2 1 | 198 | | 0.206221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048396 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046545 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048396 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046545 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4038 %
Double Excitation Contribution (+/-): 0.3231 % / 1.2731 %
||T1||/||T2|| : 7.8518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.221514 |
| 1 1 | 2 3 | 112 | | 0.765629 |
| 1 1 | 3 3 | 113 | | 0.554088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007386 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006332 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011079 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009058 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006343 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014607 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012457 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018345 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005560 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005605 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005988 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005112 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006488 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007156 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009515 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005300 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017239 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006287 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015525 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009773 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008717 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011144 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009064 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005641 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009940 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010385 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007051 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018296 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019267 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006642 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007048 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006877 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007740 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005134 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006531 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015317 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010259 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (+) 13919 | 0.005063 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005381 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005518 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006840 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006164 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018647 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010644 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.014035 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005520 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007712 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007051 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018296 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019267 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006642 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007048 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006877 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007740 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005134 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006531 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015317 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010259 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (+) 19561 | 0.005063 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005381 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005518 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006840 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006164 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018647 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010644 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.014035 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005520 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007712 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.012250 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017470 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008014 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010139 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006567 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010824 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005266 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006344 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006234 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005741 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014015 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007432 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007115 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007315 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017547 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011866 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005832 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008793 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006739 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005832 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017470 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008014 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010139 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006567 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010824 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005266 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006344 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006234 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005741 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014015 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007432 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007115 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005832 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007315 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017547 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011866 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005832 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008793 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266688 7.256937
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.216999837232464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8458 %
Double Excitation Contribution (+/-): 2.5333 % / 2.6209 %
||T1||/||T2|| : 4.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646050 |
| 2 2 | 2 1 | 167 | | 0.206221 |
| 3 3 | 1 1 | 197 | | 0.646050 |
| 3 3 | 2 1 | 198 | | 0.206221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048396 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046545 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048396 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046545 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045406
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.407454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122332408 5.7751602575
2 0.3747519962 10.1975205510
3 0.3916376686 10.6570030720
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.271454117393858
@@ 2 2 -124.108935362031346
@@ 2 3 -124.092049689567176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0104 %
Double Excitation Contribution : 7.9896 %
||T1||/||T2|| : 3.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.892543 |
| 2 1 | 2 3 | 64 | | 0.269536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.058041 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065928 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077836 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080808 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9854 %
Double Excitation Contribution : 25.0146 %
||T1||/||T2|| : 1.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.423784 |
| 1 2 | 3 1 | 96 | | 0.245284 |
| 2 1 | 1 2 | 32 | | -0.644496 |
| 2 1 | 2 2 | 33 | | -0.198703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125156 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135534 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132575 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.243332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.173188
Printed all double excitations greater than 0.100029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8758 %
Double Excitation Contribution : 18.1242 %
||T1||/||T2|| : 2.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.624334 |
| 1 2 | 3 1 | 96 | | 0.350814 |
| 2 1 | 1 2 | 32 | | 0.394970 |
| 2 1 | 1 3 | 63 | | 0.196927 |
| 2 1 | 2 3 | 64 | | -0.203364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.111230 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.093132 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.089856 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.104459 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.113264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8955
Printed all single excitations greater than 0.180971
Printed all double excitations greater than 0.085145
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= 0.391638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212290 5.776718
2 0.375017 10.204739
3 0.391804 10.661519
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= 0.391804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212290 5.776703
2 0.375015 10.204668
3 0.391802 10.661475
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.091885355519963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0312 %
Double Excitation Contribution : 7.9688 %
||T1||/||T2|| : 3.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.892642 |
| 2 1 | 2 3 | 64 | | 0.269590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057727 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065918 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077865 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080690 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2439 %
Double Excitation Contribution : 24.7561 %
||T1||/||T2|| : 1.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.428245 |
| 1 2 | 3 1 | 96 | | 0.247649 |
| 2 1 | 1 2 | 32 | | -0.642818 |
| 2 1 | 2 2 | 33 | | -0.198164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135166 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.130602 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.240923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8979
Printed all single excitations greater than 0.173486
Printed all double excitations greater than 0.099511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9735 %
Double Excitation Contribution : 18.0265 %
||T1||/||T2|| : 2.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.622498 |
| 1 2 | 3 1 | 96 | | 0.349499 |
| 2 1 | 1 2 | 32 | | 0.399244 |
| 2 1 | 1 3 | 63 | | 0.197969 |
| 2 1 | 2 3 | 64 | | -0.203773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.110684 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.092328 |
| 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.089189 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.103780 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.111794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.181078
Printed all double excitations greater than 0.084915
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= 0.375015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212349 5.778321
2 0.375283 10.211979
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= 0.375283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212349 5.778297
2 0.375279 10.211867
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.108408135694177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0524 %
Double Excitation Contribution : 7.9476 %
||T1||/||T2|| : 3.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.892739 |
| 2 1 | 2 3 | 64 | | 0.269664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057396 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065919 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077892 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080572 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.065801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.191888
Printed all double excitations greater than 0.056383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5053 %
Double Excitation Contribution : 24.4947 %
||T1||/||T2|| : 1.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.432866 |
| 1 2 | 3 1 | 96 | | 0.249974 |
| 2 1 | 1 2 | 32 | | -0.640953 |
| 2 1 | 2 2 | 33 | | -0.197606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124748 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.134830 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.128584 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.238347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.173788
Printed all double excitations greater than 0.098984
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212885 5.792892
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212883 5.792854
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.270803892146802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2356 %
Double Excitation Contribution : 7.7644 %
||T1||/||T2|| : 3.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.893507 |
| 2 1 | 2 3 | 64 | | 0.270587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065913 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078038 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.079554 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.063144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192079
Printed all double excitations greater than 0.055729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204884773 3.2786582482
2 0.3414059410 9.2901282332
3 0.3722566578 10.1296189395
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.363198880909053
@@ 2 2 -124.142281417150656
@@ 2 3 -124.111430700415070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1275 %
Double Excitation Contribution (+/-): 0.1450 % / 0.7275 %
||T1||/||T2|| : 10.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.909735 |
| 2 1 | 2 3 | 64 | | 0.374287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0559 %
Double Excitation Contribution (+/-): 1.7277 % / 6.2164 %
||T1||/||T2|| : 3.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.867511 |
| 2 1 | 2 2 | 33 | | 0.318713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059282 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083835 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.103372 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072317 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.079233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5794 %
Double Excitation Contribution (+/-): 1.0219 % / 4.3987 %
||T1||/||T2|| : 4.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.197786 |
| 1 2 | 2 1 | 95 | | -0.786343 |
| 1 2 | 3 1 | 96 | | -0.474970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.056078 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.050617 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.059852 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046564
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= 0.372257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120494 3.278808
2 0.341500 9.292677
3 0.372297 10.130730
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.111389860362166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1281 %
Double Excitation Contribution (+/-): 0.1448 % / 0.7270 %
||T1||/||T2|| : 10.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.909731 |
| 2 1 | 2 3 | 64 | | 0.374302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1069 %
Double Excitation Contribution (+/-): 1.7128 % / 6.1802 %
||T1||/||T2|| : 3.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.867646 |
| 2 1 | 2 2 | 33 | | 0.318749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059281 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083196 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.102666 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072243 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.078724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.191945
Printed all double excitations greater than 0.056189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6081 %
Double Excitation Contribution (+/-): 1.0149 % / 4.3770 %
||T1||/||T2|| : 4.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.198029 |
| 1 2 | 2 1 | 95 | | -0.786331 |
| 1 2 | 3 1 | 96 | | -0.474825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.055966 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.050490 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.059767 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046441
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= 0.341500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120535 3.279919
2 0.341959 9.305178
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= 0.341959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120535 3.279921
2 0.341961 9.305223
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.141726684826750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1334 %
Double Excitation Contribution (+/-): 0.1436 % / 0.7230 %
||T1||/||T2|| : 10.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.909696 |
| 2 1 | 2 3 | 64 | | 0.374432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3636 %
Double Excitation Contribution (+/-): 1.6341 % / 6.0024 %
||T1||/||T2|| : 3.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.868378 |
| 2 1 | 2 2 | 33 | | 0.319047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059450 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.079731 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099154 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071926 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.075707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192212
Printed all double excitations greater than 0.055268
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120786 3.286753
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120786 3.286754
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 -124.362901376826287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1644 %
Double Excitation Contribution (+/-): 0.1368 % / 0.6989 %
||T1||/||T2|| : 10.8936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.909498 |
| 2 1 | 2 3 | 64 | | 0.375190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.407454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122332408 5.7751602575
2 0.3747519962 10.1975205509
3 0.3916376686 10.6570030720
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.271454117393858
@@ 3 2 -124.108935362031360
@@ 3 3 -124.092049689567204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0104 %
Double Excitation Contribution : 7.9896 %
||T1||/||T2|| : 3.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.892543 |
| 3 1 | 2 3 | 64 | | 0.269536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066406 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065928 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077836 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080808 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9854 %
Double Excitation Contribution : 25.0146 %
||T1||/||T2|| : 1.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.423784 |
| 1 3 | 3 1 | 112 | | 0.245284 |
| 3 1 | 1 2 | 32 | | -0.644496 |
| 3 1 | 2 2 | 33 | | -0.198703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125156 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135534 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.243332 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.132575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.173188
Printed all double excitations greater than 0.100029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8758 %
Double Excitation Contribution : 18.1242 %
||T1||/||T2|| : 2.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.624334 |
| 1 3 | 3 1 | 112 | | 0.350814 |
| 3 1 | 1 2 | 32 | | 0.394970 |
| 3 1 | 1 3 | 63 | | 0.196927 |
| 3 1 | 2 3 | 64 | | -0.203364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.093132 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.111230 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.089856 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.104459 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.113264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8955
Printed all single excitations greater than 0.180971
Printed all double excitations greater than 0.085145
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= 0.391638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212290 5.776718
2 0.375017 10.204739
3 0.391804 10.661519
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= 0.391804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212290 5.776703
2 0.375015 10.204668
3 0.391802 10.661475
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.091885355519992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0312 %
Double Excitation Contribution : 7.9688 %
||T1||/||T2|| : 3.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.892642 |
| 3 1 | 2 3 | 64 | | 0.269590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066110 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065918 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077865 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080690 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2439 %
Double Excitation Contribution : 24.7561 %
||T1||/||T2|| : 1.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.428245 |
| 1 3 | 3 1 | 112 | | 0.247649 |
| 3 1 | 1 2 | 32 | | -0.642818 |
| 3 1 | 2 2 | 33 | | -0.198164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135166 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.240923 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.130602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8979
Printed all single excitations greater than 0.173486
Printed all double excitations greater than 0.099511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9735 %
Double Excitation Contribution : 18.0265 %
||T1||/||T2|| : 2.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.622498 |
| 1 3 | 3 1 | 112 | | 0.349499 |
| 3 1 | 1 2 | 32 | | 0.399244 |
| 3 1 | 1 3 | 63 | | 0.197969 |
| 3 1 | 2 3 | 64 | | -0.203773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.092328 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.110684 |
| 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.089189 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.103780 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.111794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.181078
Printed all double excitations greater than 0.084915
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= 0.375015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212349 5.778321
2 0.375283 10.211979
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= 0.375283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212349 5.778297
2 0.375279 10.211867
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.108408135694191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0524 %
Double Excitation Contribution : 7.9476 %
||T1||/||T2|| : 3.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.892739 |
| 3 1 | 2 3 | 64 | | 0.269664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065801 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065919 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077892 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080572 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.191888
Printed all double excitations greater than 0.056383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5053 %
Double Excitation Contribution : 24.4947 %
||T1||/||T2|| : 1.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.432866 |
| 1 3 | 3 1 | 112 | | 0.249974 |
| 3 1 | 1 2 | 32 | | -0.640953 |
| 3 1 | 2 2 | 33 | | -0.197606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124748 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.134830 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.238347 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.128584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.173788
Printed all double excitations greater than 0.098984
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212885 5.792892
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212883 5.792854
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.270803892146802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2356 %
Double Excitation Contribution : 7.7644 %
||T1||/||T2|| : 3.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.893507 |
| 3 1 | 2 3 | 64 | | 0.270587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063144 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065913 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078038 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.079554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192079
Printed all double excitations greater than 0.055729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1204884773 3.2786582482
2 0.3414059410 9.2901282332
3 0.3722566578 10.1296189395
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.363198880909053
@@ 3 2 -124.142281417150656
@@ 3 3 -124.111430700415113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1275 %
Double Excitation Contribution (+/-): 0.1450 % / 0.7275 %
||T1||/||T2|| : 10.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.909735 |
| 3 1 | 2 3 | 64 | | 0.374287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0559 %
Double Excitation Contribution (+/-): 1.7277 % / 6.2164 %
||T1||/||T2|| : 3.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.867511 |
| 3 1 | 2 2 | 33 | | 0.318713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059282 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072317 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.103372 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083835 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.079233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5794 %
Double Excitation Contribution (+/-): 1.0219 % / 4.3987 %
||T1||/||T2|| : 4.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.197786 |
| 1 3 | 2 1 | 111 | | -0.786343 |
| 1 3 | 3 1 | 112 | | -0.474970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.050617 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.056078 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.059852 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046564
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= 0.372257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120494 3.278808
2 0.341500 9.292677
3 0.372297 10.130730
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.111389860362195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1281 %
Double Excitation Contribution (+/-): 0.1448 % / 0.7270 %
||T1||/||T2|| : 10.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.909731 |
| 3 1 | 2 3 | 64 | | 0.374302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1069 %
Double Excitation Contribution (+/-): 1.7128 % / 6.1802 %
||T1||/||T2|| : 3.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.867646 |
| 3 1 | 2 2 | 33 | | 0.318749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059281 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072243 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.102666 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083196 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.078724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.191945
Printed all double excitations greater than 0.056189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6081 %
Double Excitation Contribution (+/-): 1.0149 % / 4.3770 %
||T1||/||T2|| : 4.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.198029 |
| 1 3 | 2 1 | 111 | | -0.786331 |
| 1 3 | 3 1 | 112 | | -0.474825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.050490 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.055966 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.059767 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046441
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= 0.341500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120535 3.279919
2 0.341959 9.305178
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= 0.341959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120535 3.279921
2 0.341961 9.305223
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.141726684826736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1334 %
Double Excitation Contribution (+/-): 0.1436 % / 0.7230 %
||T1||/||T2|| : 10.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.909696 |
| 3 1 | 2 3 | 64 | | 0.374432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3636 %
Double Excitation Contribution (+/-): 1.6341 % / 6.0024 %
||T1||/||T2|| : 3.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.868378 |
| 3 1 | 2 2 | 33 | | 0.319047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059450 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071926 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099154 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.079731 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.075707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192212
Printed all double excitations greater than 0.055268
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120786 3.286753
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120786 3.286754
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 -124.362901376826272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1644 %
Double Excitation Contribution (+/-): 0.1368 % / 0.6989 %
||T1||/||T2|| : 10.8936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.909498 |
| 3 1 | 2 3 | 64 | | 0.375190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.413335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2736494109 7.4463792593
2 0.2769138047 7.5352079340
3 0.3714128922 10.1066589107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.210037947272127
@@ 4 2 -124.206773553445402
@@ 4 3 -124.112274465970344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3888 %
Double Excitation Contribution : 17.6112 %
||T1||/||T2|| : 2.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.605276 |
| 2 3 | 2 1 | 81 | | 0.198480 |
| 3 2 | 1 1 | 49 | | 0.605276 |
| 3 2 | 2 1 | 50 | | 0.198480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.107262 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.091782 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.091782 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.107305 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102246 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102246 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.107305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.181537
Printed all double excitations greater than 0.083932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2800 %
Double Excitation Contribution : 15.7200 %
||T1||/||T2|| : 2.3155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.612664 |
| 2 3 | 2 1 | 81 | | 0.199740 |
| 3 2 | 1 1 | 49 | | -0.612664 |
| 3 2 | 2 1 | 50 | | -0.199740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.092839 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.092839 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.101793 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101793 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.101793 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.183608
Printed all double excitations greater than 0.079297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0034 %
Double Excitation Contribution : 90.9966 %
||T1||/||T2|| : 0.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.086796 |
| 3 2 | 1 1 | 49 | | 0.086796 |
| 4 1 | 1 3 | 33 | | -0.250691 |
| 4 1 | 2 3 | 34 | | 0.091318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.821214 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.304767 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.304767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.060011
Printed all double excitations greater than 0.190784
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= 0.371413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274251 7.462746
2 0.277479 7.550600
3 0.372378 10.132916
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= 0.372378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274236 7.462334
2 0.277465 7.550207
3 0.372356 10.132324
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.111331301245343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6866 %
Double Excitation Contribution : 17.3134 %
||T1||/||T2|| : 2.1854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.606476 |
| 2 3 | 2 1 | 81 | | 0.198505 |
| 3 2 | 1 1 | 49 | | 0.606476 |
| 3 2 | 2 1 | 50 | | 0.198505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.106518 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.091054 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.091054 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105750 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100621 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100621 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.105750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.181864
Printed all double excitations greater than 0.083219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5728 %
Double Excitation Contribution : 15.4272 %
||T1||/||T2|| : 2.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.613836 |
| 2 3 | 2 1 | 81 | | 0.199732 |
| 3 2 | 1 1 | 49 | | -0.613836 |
| 3 2 | 2 1 | 50 | | -0.199732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.092114 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.092114 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.100067 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100067 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.100067 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.183927
Printed all double excitations greater than 0.078555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0988 %
Double Excitation Contribution : 90.9012 %
||T1||/||T2|| : 0.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.087111 |
| 3 2 | 1 1 | 49 | | 0.087111 |
| 4 1 | 1 3 | 33 | | -0.252284 |
| 4 1 | 2 3 | 34 | | 0.091641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.820733 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.304911 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.304911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.060329
Printed all double excitations greater than 0.190684
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= 0.277465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275473 7.495991
2 0.278629 7.581875
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= 0.278629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275457 7.495558
2 0.278613 7.581456
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.205073972687273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2948 %
Double Excitation Contribution : 16.7052 %
||T1||/||T2|| : 2.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.608926 |
| 2 3 | 2 1 | 81 | | 0.198545 |
| 3 2 | 1 1 | 49 | | 0.608926 |
| 3 2 | 2 1 | 50 | | 0.198545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.105071 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.089525 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.089525 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.102545 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097280 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.097280 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.102545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.182532
Printed all double excitations greater than 0.081744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1712 %
Double Excitation Contribution : 14.8288 %
||T1||/||T2|| : 2.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.616213 |
| 2 3 | 2 1 | 81 | | 0.199749 |
| 3 2 | 1 1 | 49 | | -0.616213 |
| 3 2 | 2 1 | 50 | | -0.199749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.090591 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.090591 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096523 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096523 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096523 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.184576
Printed all double excitations greater than 0.077016
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275497 7.496644
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.208190756383416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3129 %
Double Excitation Contribution : 16.6871 %
||T1||/||T2|| : 2.2344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.608993 |
| 2 3 | 2 1 | 81 | | 0.198566 |
| 3 2 | 1 1 | 49 | | 0.608993 |
| 3 2 | 2 1 | 50 | | 0.198566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.105028 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.089482 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.089482 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.102442 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097176 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.097176 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.102442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.182552
Printed all double excitations greater than 0.081700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.396803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2722733685 7.4089352398
2 0.2742644277 7.4631147172
3 0.3391620163 9.2290679340
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.211413989711133
@@ 4 2 -124.209422930492494
@@ 4 3 -124.144525341926908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2240 %
Double Excitation Contribution (+/-): 1.6111 % / 4.1649 %
||T1||/||T2|| : 4.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.646835 |
| 2 3 | 2 1 | 81 | | 0.208663 |
| 3 2 | 1 1 | 49 | | 0.646835 |
| 3 2 | 2 1 | 50 | | 0.208663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.049381 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.049201 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.049381 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.049201 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052047 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.052047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0727 %
Double Excitation Contribution (+/-): 1.6998 % / 5.2275 %
||T1||/||T2|| : 3.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.643866 |
| 2 3 | 2 1 | 81 | | 0.209127 |
| 3 2 | 1 1 | 49 | | -0.643866 |
| 3 2 | 2 1 | 50 | | -0.209127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.076896 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.055915 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192948
Printed all double excitations greater than 0.052640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7295 %
Double Excitation Contribution (+/-): 6.5360 % / 81.7345 %
||T1||/||T2|| : 0.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.229047 |
| 2 3 | 2 1 | 81 | | 0.070551 |
| 3 2 | 1 1 | 49 | | -0.229047 |
| 3 2 | 2 1 | 50 | | -0.070551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.208334 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.753668 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.300485 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.300485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.068497
Printed all double excitations greater than 0.187905
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= 0.339162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272908 7.426204
2 0.275012 7.483459
3 0.340942 9.277516
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= 0.340942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272886 7.425600
2 0.274986 7.482759
3 0.340889 9.276063
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.142798320192838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3775 %
Double Excitation Contribution (+/-): 1.5727 % / 4.0499 %
||T1||/||T2|| : 4.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.647502 |
| 2 3 | 2 1 | 81 | | 0.208359 |
| 3 2 | 1 1 | 49 | | 0.647502 |
| 3 2 | 2 1 | 50 | | 0.208359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048789 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048668 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048789 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048668 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050755 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.050755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2586 %
Double Excitation Contribution (+/-): 1.6564 % / 5.0850 %
||T1||/||T2|| : 3.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.644658 |
| 2 3 | 2 1 | 81 | | 0.208856 |
| 3 2 | 1 1 | 49 | | -0.644658 |
| 3 2 | 2 1 | 50 | | -0.208856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.075483 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054709 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6787 %
Double Excitation Contribution (+/-): 6.4114 % / 81.9099 %
||T1||/||T2|| : 0.3636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.228644 |
| 2 3 | 2 1 | 81 | | 0.070011 |
| 3 2 | 1 1 | 49 | | -0.228644 |
| 3 2 | 2 1 | 50 | | -0.070011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.206183 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.755136 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.301310 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.301310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.068348
Printed all double excitations greater than 0.187959
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= 0.274986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273560 7.443936
2 0.275774 7.504201
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= 0.275774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273568 7.444151
2 0.275782 7.504414
Converged root to diff. -0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.207905219015188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5396 %
Double Excitation Contribution (+/-): 1.5326 % / 3.9278 %
||T1||/||T2|| : 4.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648192 |
| 2 3 | 2 1 | 81 | | 0.208085 |
| 3 2 | 1 1 | 49 | | 0.648192 |
| 3 2 | 2 1 | 50 | | 0.208085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048170 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048062 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048170 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048062 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049390 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4531 %
Double Excitation Contribution (+/-): 1.6124 % / 4.9345 %
||T1||/||T2|| : 3.7782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.645489 |
| 2 3 | 2 1 | 81 | | 0.208565 |
| 3 2 | 1 1 | 49 | | -0.645489 |
| 3 2 | 2 1 | 50 | | -0.208565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.074060 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.053419 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273545 7.443548
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.210141985836358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5396 %
Double Excitation Contribution (+/-): 1.5326 % / 3.9278 %
||T1||/||T2|| : 4.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648192 |
| 2 3 | 2 1 | 81 | | 0.208085 |
| 3 2 | 1 1 | 49 | | 0.648192 |
| 3 2 | 2 1 | 50 | | 0.208085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048170 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048062 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048170 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048062 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049390 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046735
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0925597083
Total MP2 energy: -124.4574916289
Total CC2 energy: -124.4675346830
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2639082 | 7.18131 | 57921.156 | 91.20 |
| ^1A1 | 2 | 0.2690255 | 7.32056 | 59044.262 | 89.21 |
| ^1A1 | 3 | 0.3479687 | 9.46871 | 76370.306 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2546110 | 6.92832 | 55880.665 | 96.80 |
| ^3A1 | 2 | 0.2611087 | 7.10513 | 57306.733 | 96.55 |
| ^3A1 | 3 | 0.2671566 | 7.26970 | 58634.100 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2106465 | 5.73198 | 46231.563 | 95.50 |
| ^1B1 | 2 | 0.3818540 | 10.39078 | 83807.273 | 91.88 |
| ^1B1 | 3 | 0.3983708 | 10.84022 | 87432.276 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1112764 | 3.02799 | 24422.350 | 99.54 |
| ^3B1 | 2 | 0.3464434 | 9.42720 | 76035.526 | 97.25 |
| ^3B1 | 3 | 0.3704519 | 10.08051 | 81304.789 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2106465 | 5.73198 | 46231.563 | 95.50 |
| ^1B2 | 2 | 0.3818540 | 10.39078 | 83807.273 | 91.88 |
| ^1B2 | 3 | 0.3983708 | 10.84022 | 87432.276 | 92.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1112764 | 3.02799 | 24422.350 | 99.54 |
| ^3B2 | 2 | 0.3464434 | 9.42720 | 76035.526 | 97.25 |
| ^3B2 | 3 | 0.3704519 | 10.08051 | 81304.789 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2639084 | 7.18131 | 57921.202 | 89.56 |
| ^1A2 | 2 | 0.2654648 | 7.22367 | 58262.796 | 90.20 |
| ^1A2 | 3 | 0.4956380 | 13.48700 | 108779.973 | 89.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2611095 | 7.10515 | 57306.901 | 96.55 |
| ^3A2 | 2 | 0.2651329 | 7.21463 | 58189.936 | 96.30 |
| ^3A2 | 3 | 0.4963027 | 13.50508 | 108925.861 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2036264773
2 ^1A1 -124.1985092285
3 ^1A1 -124.1195659622
1 ^3A1 -124.2129236367
2 ^3A1 -124.2064259928
3 ^3A1 -124.2003780656
1 ^1B1 -124.2568881825
2 ^1B1 -124.0856806489
3 ^1B1 -124.0691639183
1 ^3B1 -124.3562582669
2 ^3B1 -124.1210913301
3 ^3B1 -124.0970828028
1 ^1B2 -124.2568881825
2 ^1B2 -124.0856806489
3 ^1B2 -124.0691639183
1 ^3B2 -124.3562582669
2 ^3B2 -124.1210913301
3 ^3B2 -124.0970828028
1 ^1A2 -124.2036262664
2 ^1A2 -124.2020698499
3 ^1A2 -123.9718966543
1 ^3A2 -124.2064252286
2 ^3A2 -124.2024018251
3 ^3A2 -123.9712319361
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.4675346830
Total CCSD energy: -124.4656355167
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2931470 | 7.97693 | 64338.322 | 91.75 |
| ^1A1 | 2 | 0.3129632 | 8.51616 | 68687.486 | 92.93 |
| ^1A1 | 3 | 0.3612408 | 9.82986 | 79283.187 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2722450 | 7.40816 | 59750.860 | 98.99 |
| ^3A1 | 2 | 0.2792324 | 7.59830 | 61284.438 | 97.54 |
| ^3A1 | 3 | 0.2885805 | 7.85267 | 63336.088 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2150215 | 5.85103 | 47191.775 | 93.83 |
| ^1B1 | 2 | 0.3911217 | 10.64296 | 85841.283 | 90.76 |
| ^1B1 | 3 | 0.4074536 | 11.08738 | 89425.735 | 89.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1190216 | 3.23874 | 26122.225 | 99.39 |
| ^3B1 | 2 | 0.3564300 | 9.69895 | 78227.347 | 97.20 |
| ^3B1 | 3 | 0.3782048 | 10.29147 | 83006.348 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2150215 | 5.85103 | 47191.775 | 93.83 |
| ^1B2 | 2 | 0.3911217 | 10.64296 | 85841.283 | 90.76 |
| ^1B2 | 3 | 0.4074536 | 11.08738 | 89425.735 | 89.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1190216 | 3.23874 | 26122.225 | 99.39 |
| ^3B2 | 2 | 0.3564300 | 9.69895 | 78227.347 | 97.20 |
| ^3B2 | 3 | 0.3782048 | 10.29147 | 83006.348 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2931479 | 7.97696 | 64338.530 | 90.70 |
| ^1A2 | 2 | 0.2959799 | 8.05402 | 64960.071 | 92.57 |
| ^1A2 | 3 | 0.4133351 | 11.24742 | 90716.560 | 14.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2885800 | 7.85266 | 63335.978 | 97.38 |
| ^3A2 | 2 | 0.2925984 | 7.96201 | 64217.916 | 96.70 |
| ^3A2 | 3 | 0.3968025 | 10.79755 | 87088.087 | 9.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1724885495
2 ^1A1 -124.1526723002
3 ^1A1 -124.1043947327
1 ^3A1 -124.1933905631
2 ^3A1 -124.1864030669
3 ^3A1 -124.1770550642
1 ^1B1 -124.2506139681
2 ^1B1 -124.0745138470
3 ^1B1 -124.0581818859
1 ^3B1 -124.3466139008
2 ^3B1 -124.1092054963
3 ^3B1 -124.0874307644
1 ^1B2 -124.2506139681
2 ^1B2 -124.0745138470
3 ^1B2 -124.0581818859
1 ^3B2 -124.3466139008
2 ^3B2 -124.1092054963
3 ^3B2 -124.0874307644
1 ^1A2 -124.1724876016
2 ^1A2 -124.1696556525
3 ^1A2 -124.0523004542
1 ^3A2 -124.1770555629
2 ^3A2 -124.1730371602
3 ^3A2 -124.0688329931
Total SCF energy: -124.0925597083
Total RSTAR energy: -124.4656355167
Total CC3 energy: -124.4836873582
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2754943 | 7.49658 | 60464.015 | 85.53 |
| ^1A1 | 2 | 0.2881769 | 7.84169 | 63247.524 | 84.32 |
| ^1A1 | 3 | 0.3508276 | 9.54650 | 76997.757 | 87.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2666875 | 7.25694 | 58531.145 | 94.85 |
| ^3A1 | 2 | 0.2679320 | 7.29080 | 58804.281 | 98.40 |
| ^3A1 | 3 | 0.2735688 | 7.44419 | 60041.407 | 94.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2128835 | 5.79285 | 46722.520 | 92.24 |
| ^1B1 | 2 | 0.3752792 | 10.21187 | 82364.268 | 75.51 |
| ^1B1 | 3 | 0.3918020 | 10.66147 | 85990.599 | 81.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1207860 | 3.28675 | 26509.458 | 99.16 |
| ^3B1 | 2 | 0.3419607 | 9.30522 | 75051.692 | 92.36 |
| ^3B1 | 3 | 0.3722975 | 10.13073 | 81709.855 | 94.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2128835 | 5.79285 | 46722.520 | 92.24 |
| ^1B2 | 2 | 0.3752792 | 10.21187 | 82364.268 | 75.51 |
| ^1B2 | 3 | 0.3918020 | 10.66147 | 85990.599 | 81.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1207860 | 3.28675 | 26509.458 | 99.16 |
| ^3B2 | 2 | 0.3419607 | 9.30522 | 75051.692 | 92.36 |
| ^3B2 | 3 | 0.3722975 | 10.13073 | 81709.855 | 94.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2754966 | 7.49664 | 60464.515 | 83.31 |
| ^1A2 | 2 | 0.2786134 | 7.58146 | 61148.570 | 85.17 |
| ^1A2 | 3 | 0.3723561 | 10.13232 | 81722.708 | 9.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2735454 | 7.44355 | 60036.269 | 94.54 |
| ^3A2 | 2 | 0.2757821 | 7.50441 | 60527.183 | 93.45 |
| ^3A2 | 3 | 0.3408890 | 9.27606 | 74816.495 | 11.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2081930306
2 ^1A1 -124.1955104336
3 ^1A1 -124.1328597606
1 ^3A1 -124.2169998372
2 ^3A1 -124.2157553368
3 ^3A1 -124.2101185769
1 ^1B1 -124.2708038921
2 ^1B1 -124.1084081357
3 ^1B1 -124.0918853555
1 ^3B1 -124.3629013768
2 ^3B1 -124.1417266848
3 ^3B1 -124.1113898604
1 ^1B2 -124.2708038921
2 ^1B2 -124.1084081357
3 ^1B2 -124.0918853555
1 ^3B2 -124.3629013768
2 ^3B2 -124.1417266848
3 ^3B2 -124.1113898604
1 ^1A2 -124.2081907564
2 ^1A2 -124.2050739727
3 ^1A2 -124.1113313012
1 ^3A2 -124.2101419858
2 ^3A2 -124.2079052190
3 ^3A2 -124.1427983202
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 53130.552 13424.797
Date and time (Linux) : Wed Jan 22 17:18:02 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 45 minutes 38 seconds
Total wall time used in DALTON: 3 hours 43 minutes 48 seconds
Date and time (Linux) : Wed Jan 22 17:18:02 2020
Host name : nazare040.cluster
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