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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:55:58 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.27 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
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:55:59 2020
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.12 seconds
WALL time used in FORMSUP is 0.54 seconds
@ 1 -123.989965042 1.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990614
@ MULPOP B 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.086344373 6.37D-01 -9.64D-02 5 1 1 0
Virial theorem: -V/T = 2.011141
@ MULPOP B 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.102255599 1.96D-01 -1.59D-02 5 1 1 0
Virial theorem: -V/T = 2.000895
@ MULPOP B 0.44; F -0.44;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.104834892 5.28D-02 -2.58D-03 5 1 1 0
Virial theorem: -V/T = 2.003211
@ MULPOP B 0.42; F -0.42;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.105370784 2.10D-02 -5.36D-04 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.105476175 4.51D-03 -1.05D-04 5 1 1 0
Virial theorem: -V/T = 2.003113
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 7 -124.105480095 6.02D-04 -3.92D-06 5 1 1 0
Virial theorem: -V/T = 2.003129
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 8 -124.105480161 7.35D-05 -6.59D-08 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 9 -124.105480162 6.90D-06 -7.48D-10 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 10 -124.105480162 1.28D-06 -4.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 11 -124.105480162 3.73D-07 -1.99D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.105480161820 3.73D-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 -26.29347409 -7.78170766 -1.55433124 -0.72256689 -0.44708355
0.11967170 0.12945713 0.31679728 0.36379882 0.41807351
0.48809869 0.63510653 0.72027303 1.06154769 1.06386064
1.13334548 1.17023167 1.24715469 1.52829747 1.78899171
1.79692241 2.14280517 2.29949855 2.38464128 2.50554501
2 B1 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976
0.73470110 1.09165314 1.19544293 1.37403861 1.50607073
2.19817731 2.38099231 2.42771445 3.35570894 3.76676495
3.89528434 4.01672044 4.06181623 4.59267102 4.92509772
5.33674977
3 B2 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976
0.73470110 1.09165314 1.19544293 1.37403861 1.50607073
2.19817731 2.38099231 2.42771445 3.35570894 3.76676495
3.89528434 4.01672044 4.06181623 4.59267102 4.92509772
5.33674977
4 A2 0.36379882 1.06386064 1.17023167 1.79692241 2.38464128
3.35811881 3.40111597 3.92996381 4.90613152 5.01991869
5.47727684 11.98487595 12.03448143 15.01021299 15.39381041
31.44705001
E(LUMO) : 0.04180919 au (symmetry 3)
- E(HOMO) : -0.44708355 au (symmetry 1)
------------------------------------------
gap : 0.48889275 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.413 0.865
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.105480161820
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.105480161820
@ Final gradient norm: 0.000000372650
Date and time (Linux) : Wed Jan 22 09:56:00 2020
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9986 -0.0057 0.0030 -0.0041 0.1493 -0.0523
2 B :s 0.0000 -0.0080 0.1053 -0.5241 -0.8352 0.9199 -0.5091
3 B :s -0.0000 -0.0092 -0.0010 -0.0678 0.0386 4.4848 -1.5178
4 B :s 0.0000 0.0180 -0.0240 0.1497 -0.0942 -4.9374 2.1014
5 B :s 0.0000 0.0023 -0.0159 0.1498 -0.0954 -8.2078 2.0299
6 B :pz 0.0001 0.0330 0.0992 -0.2338 0.4783 -0.2530 -0.2575
7 B :pz -0.0001 -0.0186 -0.0010 -0.0183 -0.0138 -0.1204 -0.6311
8 B :pz 0.0003 -0.0207 -0.0436 0.1337 -0.0312 0.7917 3.0426
9 B :pz -0.0000 -0.0082 -0.0203 0.0694 -0.0784 -0.2556 -1.5545
10 B :dxx -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631
11 B :dyy -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631
12 B :dzz 0.0000 0.0011 0.0045 -0.0027 0.0025 -0.1964 0.0734
13 B :dxx 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203
14 B :dyy 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203
15 B :dzz -0.0002 -0.0047 0.0016 -0.0393 0.0325 1.5543 -0.5345
16 B :dxx -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735
17 B :dyy -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735
18 B :dzz 0.0000 -0.0007 0.0012 -0.0038 0.0195 1.7223 -0.3605
19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149
20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149
21 B :fzzz -0.0000 0.0008 0.0017 -0.0023 0.0009 -0.0026 -0.0149
22 B :fxxz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018
23 B :fyyz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018
24 B :fzzz -0.0001 0.0005 0.0028 -0.0087 -0.0013 -0.0365 -0.2895
25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212
26 B :g500 -0.0000 0.0003 0.0001 0.0010 -0.0011 -0.1243 0.0425
27 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451
28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212
29 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451
30 B :g500 0.0000 0.0002 0.0007 0.0011 -0.0007 -0.0633 0.0240
31 F :s 1.0017 0.0001 -0.0080 0.0001 0.0002 0.0031 0.0097
32 F :s 0.0066 0.0008 0.9338 0.1733 0.0567 0.1093 0.1912
33 F :s -0.0000 -0.0003 0.0062 0.0115 -0.0035 -0.0195 -0.0733
34 F :s -0.0023 0.0001 -0.0053 -0.0038 0.0062 0.0985 0.0251
35 F :s -0.0029 0.0024 -0.0094 0.0329 0.0286 -0.3001 0.3584
36 F :pz -0.0043 -0.0012 -0.0445 0.7877 -0.3612 0.0191 -0.1561
37 F :pz 0.0023 0.0015 0.0033 -0.0036 0.0021 0.0388 0.0519
38 F :pz 0.0020 -0.0042 -0.0179 -0.0198 0.0042 -0.1992 -0.2281
39 F :pz 0.0010 -0.0004 0.0055 0.0072 -0.0322 0.3218 0.1474
46 F :dxx 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534
47 F :dyy 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534
48 F :dzz 0.0003 0.0007 0.0094 -0.0084 0.0023 -0.0166 -0.0493
52 F :fxxz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204
53 F :fyyz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204
54 F :fzzz -0.0001 0.0003 0.0004 0.0044 -0.0018 0.0223 0.0230
Orbital 8 9 10 11 12 13 14
1 B :s -0.0432 0.0000 0.1426 0.3036 0.0310 -0.0212 -0.2877
2 B :s -0.4419 0.0000 0.2429 0.8411 0.1003 -0.3016 -1.6496
3 B :s -1.3766 0.0000 5.6020 9.7712 0.6378 -1.3286 -10.0003
4 B :s 1.4793 -0.0000 -11.1389 -14.0061 -0.8315 4.7453 22.1788
5 B :s 2.4218 -0.0000 -3.3885 -10.0860 -0.9448 -1.8107 2.8535
6 B :pz -0.6776 0.0000 -0.4078 0.2367 1.0400 -0.8750 -0.1586
7 B :pz 0.9286 0.0000 0.6337 -0.4107 2.6840 -1.2147 -1.1841
8 B :pz -4.4328 0.0000 -4.4156 2.8042 -11.3528 6.7863 8.4911
9 B :pz 1.6515 -0.0000 0.4319 -0.0185 0.6916 -1.1297 0.0853
10 B :dxx 0.0359 -0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251
11 B :dyy 0.0359 0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251
12 B :dzz 0.0879 -0.0000 -0.2384 -0.4037 -0.1715 -0.1672 0.2976
13 B :dxx -0.3678 0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489
14 B :dyy -0.3678 -0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489
15 B :dzz -0.5804 0.0000 1.8945 3.2360 1.1229 0.8757 -2.7285
16 B :dxx -0.6365 -0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132
17 B :dyy -0.6365 0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132
18 B :dzz -0.2040 0.0000 -0.1384 3.8176 -0.5204 0.0056 0.4772
19 B :fxxz 0.0209 0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047
20 B :fyyz 0.0209 -0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047
21 B :fzzz 0.0252 0.0000 0.0081 -0.0069 0.0584 -0.0202 -0.0148
22 B :fxxz 0.4128 -0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011
23 B :fyyz 0.4128 0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011
24 B :fzzz 0.4592 0.0000 0.1186 -0.0744 1.2541 -0.3990 -0.2482
25 B :g500 0.0102 -0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424
26 B :g500 0.0205 -0.0000 -0.1299 -0.2842 0.0248 0.1105 0.2847
27 B :g500 0.0401 -0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369
28 B :g500 0.0102 0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424
29 B :g500 0.0401 0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369
30 B :g500 0.0341 -0.0000 -0.0987 -0.1193 -0.0705 -0.0690 0.1108
31 F :s -0.0100 0.0000 0.0125 -0.0186 0.0189 0.0383 -0.1242
32 F :s 0.0910 -0.0000 0.2715 -0.2009 0.0713 0.0598 -0.1333
33 F :s 0.1000 -0.0000 -0.1593 0.2117 -0.2600 -0.3896 1.6188
34 F :s 0.0264 0.0000 -0.6324 0.5648 -0.2665 0.3154 2.3753
35 F :s -0.5136 -0.0000 4.7539 -4.1222 2.2859 -0.5519 -16.3603
36 F :pz -0.4074 0.0000 -0.1096 -0.0121 -0.0229 -0.4408 -0.0261
37 F :pz -0.1188 -0.0000 -0.0002 0.0252 0.0148 0.3875 0.0041
38 F :pz 0.4782 0.0000 0.1912 -0.2073 -0.2023 -1.9065 -0.1079
39 F :pz -0.3198 0.0000 -1.9914 1.1954 0.5475 2.6056 3.8085
40 F :dxx 0.0041 -0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466
41 F :dyy 0.0041 0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466
42 F :dzz 0.0039 0.0000 -0.0058 0.0073 -0.0014 -0.0116 0.0512
43 F :dxx 0.0086 -0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204
44 F :dyy 0.0086 0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204
45 F :dzz 0.0029 -0.0000 -0.0125 0.0079 -0.0274 -0.0368 0.1155
46 F :dxx 0.0796 -0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925
47 F :dyy 0.0796 0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925
48 F :dzz 0.0427 -0.0000 -0.1015 0.1596 -0.2840 -0.3521 1.3819
49 F :fxxz -0.0013 -0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021
50 F :fyyz -0.0013 0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021
51 F :fzzz -0.0013 -0.0000 -0.0032 0.0022 0.0047 0.0108 0.0005
52 F :fxxz -0.0481 0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012
53 F :fyyz -0.0481 -0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012
54 F :fzzz -0.0475 -0.0000 -0.0365 0.0305 0.0280 0.2071 0.0203
55 F :g500 0.0010 -0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155
56 F :g500 0.0020 -0.0000 -0.0010 0.0029 -0.0086 -0.0121 0.0309
57 F :g500 0.0030 -0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356
58 F :g500 0.0010 0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155
59 F :g500 0.0030 0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356
60 F :g500 0.0018 0.0000 -0.0032 0.0040 0.0014 -0.0015 0.0196
Orbital 15
10 B :dxx -0.3495
11 B :dyy 0.3495
13 B :dxx 2.4409
14 B :dyy -2.4409
16 B :dxx -0.5806
17 B :dyy 0.5806
22 B :fxxz 0.0743
23 B :fyyz -0.0743
25 B :g500 -0.1848
27 B :g500 -0.1852
28 B :g500 0.1848
29 B :g500 0.1852
46 F :dxx 0.0318
47 F :dyy -0.0318
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704
2 B :px -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007
3 B :px 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248
4 B :px 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024
5 B :dxz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799
6 B :dxz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851
7 B :dxz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448
8 B :fxxx -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
9 B :fxyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
10 B :fxzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023
11 B :fxxx -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
12 B :fxyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
13 B :fxzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405
14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606
17 F :px -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970
18 F :px 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117
19 F :px -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411
20 F :px -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427
22 F :dxz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108
23 F :dxz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527
24 F :fxxx -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
25 F :fxyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
26 F :fxzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038
27 F :fxxx 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
28 F :fxyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
29 F :fxzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856
Orbital 8 9 10 11
1 B :px -0.0000 0.0843 1.1343 0.0293
2 B :px 0.0000 0.1998 -2.1062 0.0887
3 B :px -0.0000 -0.9135 10.0137 -0.1296
4 B :px 0.0000 -0.0725 -1.2475 0.2126
5 B :dxz -0.0000 -0.1146 0.0178 -0.5557
6 B :dxz -0.0000 0.8326 -0.0451 2.8250
7 B :dxz -0.0000 -0.7027 0.0892 0.2679
8 B :fxxx 0.0260 -0.0157 -0.0725 0.0123
9 B :fxyy -0.0779 -0.0157 -0.0725 0.0123
10 B :fxzz 0.0000 0.0839 -0.0790 -0.0578
11 B :fxxx -0.2174 0.2684 -1.4801 -0.0051
12 B :fxyy 0.6522 0.2684 -1.4801 -0.0051
13 B :fxzz 0.0000 -0.7501 -1.4290 0.5428
14 B :g500 -0.0011 -0.0580 0.0035 -0.2494
15 B :g500 0.0034 -0.0580 0.0035 -0.2494
16 B :g500 0.0000 -0.0770 0.0021 -0.2634
17 F :px 0.0000 0.1272 0.0545 -0.5710
18 F :px 0.0000 -0.1602 -0.0495 -1.3962
19 F :px -0.0000 0.6629 0.2178 6.0334
20 F :px 0.0000 0.6504 -0.2012 -1.6766
21 F :dxz -0.0000 0.0114 0.0027 0.0006
22 F :dxz -0.0000 0.0051 0.0041 0.1193
23 F :dxz 0.0000 -0.0217 0.0209 1.1675
24 F :fxxx 0.0001 -0.0003 -0.0002 -0.0279
25 F :fxyy -0.0002 -0.0003 -0.0002 -0.0279
26 F :fxzz 0.0000 -0.0077 -0.0015 -0.0268
27 F :fxxx -0.0009 -0.0739 -0.0210 -0.6539
28 F :fxyy 0.0028 -0.0739 -0.0210 -0.6539
29 F :fxzz 0.0000 -0.0322 -0.0149 -0.6655
30 F :g500 -0.0000 0.0036 0.0002 -0.0220
31 F :g500 0.0000 0.0036 0.0002 -0.0220
32 F :g500 -0.0000 0.0020 0.0003 -0.0221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704
2 B :py -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007
3 B :py 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248
4 B :py 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024
5 B :dyz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799
6 B :dyz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851
7 B :dyz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448
8 B :fxxy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
9 B :fyyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
10 B :fyzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023
11 B :fxxy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
12 B :fyyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
13 B :fyzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405
14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606
17 F :py -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970
18 F :py 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117
19 F :py -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411
20 F :py -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427
22 F :dyz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108
23 F :dyz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527
24 F :fxxy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
25 F :fyyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
26 F :fyzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038
27 F :fxxy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
28 F :fyyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
29 F :fyzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856
Orbital 8 9 10 11
1 B :py -0.0000 0.0843 1.1343 0.0293
2 B :py 0.0000 0.1998 -2.1062 0.0887
3 B :py 0.0000 -0.9135 10.0137 -0.1296
4 B :py 0.0000 -0.0725 -1.2475 0.2126
5 B :dyz -0.0000 -0.1146 0.0178 -0.5557
6 B :dyz -0.0000 0.8326 -0.0451 2.8250
7 B :dyz -0.0000 -0.7027 0.0892 0.2679
8 B :fxxy -0.0779 -0.0157 -0.0725 0.0123
9 B :fyyy 0.0260 -0.0157 -0.0725 0.0123
10 B :fyzz 0.0000 0.0839 -0.0790 -0.0578
11 B :fxxy 0.6522 0.2684 -1.4801 -0.0051
12 B :fyyy -0.2174 0.2684 -1.4801 -0.0051
13 B :fyzz -0.0000 -0.7501 -1.4290 0.5428
14 B :g500 0.0034 -0.0580 0.0035 -0.2494
15 B :g500 -0.0011 -0.0580 0.0035 -0.2494
16 B :g500 0.0000 -0.0770 0.0021 -0.2634
17 F :py 0.0000 0.1272 0.0545 -0.5710
18 F :py 0.0000 -0.1602 -0.0495 -1.3962
19 F :py -0.0000 0.6629 0.2178 6.0334
20 F :py 0.0000 0.6504 -0.2012 -1.6766
21 F :dyz -0.0000 0.0114 0.0027 0.0006
22 F :dyz -0.0000 0.0051 0.0041 0.1193
23 F :dyz 0.0000 -0.0217 0.0209 1.1675
24 F :fxxy -0.0002 -0.0003 -0.0002 -0.0279
25 F :fyyy 0.0001 -0.0003 -0.0002 -0.0279
26 F :fyzz 0.0000 -0.0077 -0.0015 -0.0268
27 F :fxxy 0.0028 -0.0739 -0.0210 -0.6539
28 F :fyyy -0.0009 -0.0739 -0.0210 -0.6539
29 F :fyzz 0.0000 -0.0322 -0.0149 -0.6655
30 F :g500 0.0000 0.0036 0.0002 -0.0220
31 F :g500 -0.0000 0.0036 0.0002 -0.0220
32 F :g500 -0.0000 0.0020 0.0003 -0.0221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2610 0.6990 0.1197 0.0069 -1.6133 0.0000 0.0142
2 B :dxy -1.4930 -4.8817 -0.8490 -0.1192 7.0279 -0.0000 -0.0267
3 B :dxy 1.3241 1.1611 0.1521 -0.1251 -0.8528 0.0000 -0.0317
4 B :fxyz -0.0005 0.0133 -0.1158 0.0512 -0.0179 -0.0000 -0.1768
5 B :fxyz 0.0108 -0.1486 0.9625 -0.5517 0.0312 0.0000 0.0402
6 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 -0.2887 0.1039
7 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 0.2887 0.1039
8 B :g500 0.1247 0.3705 0.0720 0.0430 -0.7344 -0.0000 -0.5980
10 F :dxy 0.0025 -0.0060 0.0156 0.1006 -0.0038 0.0000 0.0276
11 F :dxy 0.0070 -0.0636 0.2144 1.0808 -0.0580 -0.0000 0.2535
12 F :fxyz 0.0001 0.0013 -0.0037 -0.0001 -0.0013 -0.0000 -0.0262
13 F :fxyz -0.0026 -0.0019 0.0118 0.0023 0.0088 -0.0000 0.2578
14 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 -0.0003 -0.0044
15 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 0.0003 -0.0044
16 F :g500 0.0005 0.0012 -0.0046 -0.0226 0.0003 -0.0000 -0.0091
Orbital 8 9 10
1 B :dxy 0.0005 0.0248 0.3508
2 B :dxy -0.0367 2.1975 5.0869
3 B :dxy 0.0183 -0.2217 -0.4612
4 B :fxyz -1.1855 0.0916 -0.0411
5 B :fxyz 0.6050 0.1132 -0.0255
6 B :g500 -0.0149 -0.3021 -0.6369
7 B :g500 -0.0149 -0.3021 -0.6369
8 B :g500 0.1346 0.0115 -0.7335
9 F :dxy -0.0015 -0.0541 0.0215
10 F :dxy -0.0293 -0.0277 0.0096
11 F :dxy -0.1188 0.0367 -0.0380
12 F :fxyz -0.0064 -0.0779 0.0260
13 F :fxyz 0.0461 0.9494 -0.3195
14 F :g500 0.0002 -0.0360 0.0145
15 F :g500 0.0002 -0.0360 0.0145
16 F :g500 -0.0066 -0.0324 0.0096
Total CPU time used in SIRIUS : 2.52 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:56:00 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5359665288802375
Iter. 1: Coupled cluster CC2 energy : -124.5355107696740049
Iter. 2: Coupled cluster CC2 energy : -124.5418738623121300
Iter. 3: Coupled cluster CC2 energy : -124.5450045554131293
Iter. 4: Coupled cluster CC2 energy : -124.5453628987096693
Iter. 5: Coupled cluster CC2 energy : -124.5454205819082887
Iter. 6: Coupled cluster CC2 energy : -124.5454775496878881
Iter. 7: Coupled cluster CC2 energy : -124.5454896487484575
Iter. 8: Coupled cluster CC2 energy : -124.5454858299385137
Iter. 9: Coupled cluster CC2 energy : -124.5454854366313668
Iter. 10: Coupled cluster CC2 energy : -124.5454852015862599
Iter. 11: Coupled cluster CC2 energy : -124.5454850599764427
Iter. 12: Coupled cluster CC2 energy : -124.5454849530605230
Iter. 13: Coupled cluster CC2 energy : -124.5454849048634287
Iter. 14: Coupled cluster CC2 energy : -124.5454848748899508
Iter. 15: Coupled cluster CC2 energy : -124.5454848650567214
CC2 energy converged to within 0.10D-07 is -124.545484865057
Final 2-norm of the CC vector function: 9.64403746D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total MP2 energy: -124.5359665289
Total CC2 energy: -124.5454848651
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854776883 7.7682430608
2 0.2921014310 7.9484842664
3 0.3536838599 9.6242274005
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.260007176715831
@@ 1 2 -124.253383434085052
@@ 1 3 -124.191801005161068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6801 %
Double Excitation Contribution : 8.3199 %
||T1||/||T2|| : 3.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.638235 |
| 2 2 | 2 1 | 277 | | -0.213596 |
| 3 3 | 1 1 | 307 | | 0.638258 |
| 3 3 | 2 1 | 308 | | 0.213606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | 0.058275 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | -0.058277 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.089784 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.058900 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.089787 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.058902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9953 %
Double Excitation Contribution : 10.0047 %
||T1||/||T2|| : 2.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.207113 |
| 2 2 | 1 1 | 276 | | 0.596782 |
| 2 2 | 2 1 | 277 | | 0.199194 |
| 3 3 | 1 1 | 307 | | 0.596817 |
| 3 3 | 2 1 | 308 | | 0.199209 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085664 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.144173 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.085669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.189732
Printed all double excitations greater than 0.063260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3075 %
Double Excitation Contribution : 4.6925 %
||T1||/||T2|| : 4.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.875243 |
| 1 1 | 3 5 | 223 | | 0.209880 |
| 2 2 | 1 1 | 276 | | -0.209767 |
| 3 3 | 1 1 | 307 | | -0.209764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062439 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.048181 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.045474 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.045475 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.055285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043324
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737354750 7.4487211818
2 0.2789525961 7.5906862701
3 0.2817767728 7.6675360255
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.271749390067569
@@ 1 2 -124.266532268909586
@@ 1 3 -124.263708092277113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3018 %
Double Excitation Contribution (+/-): 1.3363 % / 1.3619 %
||T1||/||T2|| : 6.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.240505 |
| 2 2 | 1 1 | 276 | | 0.613947 |
| 2 2 | 2 1 | 277 | | 0.202765 |
| 3 3 | 1 1 | 307 | | 0.613919 |
| 3 3 | 2 1 | 308 | | 0.202761 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.064374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7248 %
Double Excitation Contribution (+/-): 0.5293 % / 0.7459 %
||T1||/||T2|| : 8.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.398352 |
| 1 1 | 2 5 | 222 | | 0.589111 |
| 1 1 | 3 5 | 223 | | 0.482271 |
| 2 2 | 1 1 | 276 | | -0.315590 |
| 3 3 | 1 1 | 307 | | -0.315540 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.033310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7940 %
Double Excitation Contribution (+/-): 0.9514 % / 2.2546 %
||T1||/||T2|| : 5.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.655214 |
| 2 2 | 2 1 | 277 | | -0.216192 |
| 3 3 | 1 1 | 307 | | 0.655244 |
| 3 3 | 2 1 | 308 | | 0.216204 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.076836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142960152 5.8312912036
2 0.4048592823 11.0167814818
3 0.4116664023 11.2020126388
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.331188849882324
@@ 2 2 -124.140625582751767
@@ 2 3 -124.133818462774627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0035 %
Double Excitation Contribution : 3.9965 %
||T1||/||T2|| : 4.9012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908020 |
| 2 1 | 2 5 | 126 | | 0.289069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.044076 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.046560 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.046939 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054045 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.041579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1501 %
Double Excitation Contribution : 7.8499 %
||T1||/||T2|| : 3.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.443491 |
| 1 2 | 2 1 | 157 | | 0.540208 |
| 1 2 | 3 1 | 158 | | 0.239569 |
| 2 1 | 1 4 | 94 | | -0.552389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.059135 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.068148 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.056578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8386 %
Double Excitation Contribution : 6.1614 %
||T1||/||T2|| : 3.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.333413 |
| 1 2 | 2 1 | 157 | | -0.350684 |
| 2 1 | 1 4 | 94 | | -0.415560 |
| 2 1 | 1 5 | 125 | | -0.327723 |
| 2 1 | 2 5 | 126 | | 0.590273 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049644
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1120216206 3.0482633577
2 0.3675244669 10.0008494744
3 0.3956780184 10.7669465811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.433463244466026
@@ 2 2 -124.177960398191004
@@ 2 3 -124.149806846693039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5785 %
Double Excitation Contribution (+/-): 0.1020 % / 0.3195 %
||T1||/||T2|| : 15.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.902564 |
| 2 1 | 2 5 | 126 | | 0.398407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.013268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3950 %
Double Excitation Contribution (+/-): 0.7580 % / 1.8470 %
||T1||/||T2|| : 6.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.871810 |
| 2 1 | 2 4 | 95 | | -0.323462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.034729 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039794 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042355 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution (+/-): 0.7385 % / 1.8085 %
||T1||/||T2|| : 6.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.541172 |
| 1 2 | 2 1 | 157 | | 0.697813 |
| 1 2 | 3 1 | 158 | | 0.341247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.032096 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.040660 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.035909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142960152 5.8312912036
2 0.4048592823 11.0167814818
3 0.4116664023 11.2020126388
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.331188849882324
@@ 3 2 -124.140625582751767
@@ 3 3 -124.133818462774627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0035 %
Double Excitation Contribution : 3.9965 %
||T1||/||T2|| : 4.9012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908020 |
| 3 1 | 2 5 | 126 | | 0.289069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.044076 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.046560 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054045 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.046939 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.041579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1501 %
Double Excitation Contribution : 7.8499 %
||T1||/||T2|| : 3.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.443491 |
| 1 3 | 2 1 | 173 | | 0.540208 |
| 1 3 | 3 1 | 174 | | 0.239569 |
| 3 1 | 1 4 | 94 | | -0.552389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.059135 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.056578 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.068148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.191990
Printed all double excitations greater than 0.056035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8386 %
Double Excitation Contribution : 6.1614 %
||T1||/||T2|| : 3.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.333413 |
| 1 3 | 2 1 | 173 | | -0.350684 |
| 3 1 | 1 4 | 94 | | -0.415560 |
| 3 1 | 1 5 | 125 | | -0.327723 |
| 3 1 | 2 5 | 126 | | 0.590273 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049644
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1120216206 3.0482633577
2 0.3675244669 10.0008494744
3 0.3956780184 10.7669465811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.433463244466026
@@ 3 2 -124.177960398190990
@@ 3 3 -124.149806846693039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5785 %
Double Excitation Contribution (+/-): 0.1020 % / 0.3195 %
||T1||/||T2|| : 15.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.902564 |
| 3 1 | 2 5 | 126 | | 0.398407 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.013268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3950 %
Double Excitation Contribution (+/-): 0.7580 % / 1.8470 %
||T1||/||T2|| : 6.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.871810 |
| 3 1 | 2 4 | 95 | | -0.323462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.034729 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042540 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.042355 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution (+/-): 0.7385 % / 1.8085 %
||T1||/||T2|| : 6.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.541172 |
| 1 3 | 2 1 | 173 | | 0.697813 |
| 1 3 | 3 1 | 174 | | 0.341247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.032096 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.035909 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854780099 7.7682518104
2 0.2868742759 7.8062461403
3 0.5137781970 13.9806159185
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.260006855174652
@@ 4 2 -124.258610589198483
@@ 4 3 -124.031706668012106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1525 %
Double Excitation Contribution : 9.8475 %
||T1||/||T2|| : 3.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.632906 |
| 2 3 | 2 1 | 113 | | 0.211816 |
| 3 2 | 1 1 | 81 | | 0.632906 |
| 3 2 | 2 1 | 82 | | 0.211816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085443 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.085443 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.092625 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189897
Printed all double excitations greater than 0.062762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7766 %
Double Excitation Contribution : 9.2234 %
||T1||/||T2|| : 3.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.635313 |
| 2 3 | 2 1 | 113 | | -0.211215 |
| 3 2 | 1 1 | 81 | | 0.635313 |
| 3 2 | 2 1 | 82 | | 0.211215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082238 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082238 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082238 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190554
Printed all double excitations greater than 0.060740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4143 %
Double Excitation Contribution : 9.5857 %
||T1||/||T2|| : 3.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.217682 |
| 2 3 | 2 1 | 113 | | -0.627088 |
| 3 2 | 1 1 | 81 | | 0.217682 |
| 3 2 | 2 1 | 82 | | -0.627088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.089086 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.080120 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.080120 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.089086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190173
Printed all double excitations greater than 0.061922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2817777116 7.6675615732
2 0.2865050916 7.7962001263
3 0.5144983036 14.0002110150
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.263707153419276
@@ 4 2 -124.258979773434035
@@ 4 3 -124.030986561442703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7940 %
Double Excitation Contribution (+/-): 0.9514 % / 2.2546 %
||T1||/||T2|| : 5.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.655228 |
| 2 3 | 2 1 | 113 | | 0.216200 |
| 3 2 | 1 1 | 81 | | 0.655228 |
| 3 2 | 2 1 | 82 | | 0.216200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036556 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.036556 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040280 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5493 %
Double Excitation Contribution (+/-): 0.9788 % / 2.4718 %
||T1||/||T2|| : 5.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.655518 |
| 2 3 | 2 1 | 113 | | -0.216759 |
| 3 2 | 1 1 | 81 | | 0.655518 |
| 3 2 | 2 1 | 82 | | 0.216759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038672 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.038672 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.046123 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2829 %
Double Excitation Contribution (+/-): 1.2230 % / 2.4941 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.219233 |
| 2 3 | 2 1 | 113 | | -0.649984 |
| 3 2 | 1 1 | 81 | | 0.219233 |
| 3 2 | 2 1 | 82 | | -0.649984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.046045 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.041401 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.041401 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.046045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5454848650567214
Iter. 1: Coupled cluster CCSD energy : -124.5327091240185950
Iter. 2: Coupled cluster CCSD energy : -124.5416260670052395
Iter. 3: Coupled cluster CCSD energy : -124.5471163374125467
Iter. 4: Coupled cluster CCSD energy : -124.5463424577481248
Iter. 5: Coupled cluster CCSD energy : -124.5464076907597786
Iter. 6: Coupled cluster CCSD energy : -124.5463334209162838
Iter. 7: Coupled cluster CCSD energy : -124.5463097238224748
Iter. 8: Coupled cluster CCSD energy : -124.5463041851883474
Iter. 9: Coupled cluster CCSD energy : -124.5463050875918469
Iter. 10: Coupled cluster CCSD energy : -124.5463036263828371
Iter. 11: Coupled cluster CCSD energy : -124.5463037113976412
Iter. 12: Coupled cluster CCSD energy : -124.5463036245669315
Iter. 13: Coupled cluster CCSD energy : -124.5463036367547431
Iter. 14: Coupled cluster CCSD energy : -124.5463035844883564
Iter. 15: Coupled cluster CCSD energy : -124.5463035775496650
CCSD energy converged to within 0.10D-07 is -124.546303577550
Final 2-norm of the CC vector function: 1.72400068D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.5454848651
Total CCSD energy: -124.5463035775
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3108447121 8.4585148893
2 0.3293910171 8.9631855214
3 0.3680770737 10.0158866718
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.235458865496810
@@ 1 2 -124.216912560459278
@@ 1 3 -124.178226503830714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5527 %
Double Excitation Contribution : 8.4473 %
||T1||/||T2|| : 3.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.637305 |
| 2 2 | 2 1 | 277 | | -0.208404 |
| 3 3 | 1 1 | 307 | | 0.637305 |
| 3 3 | 2 1 | 308 | | 0.208404 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.058420 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.058420 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.058267 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.058267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4574 %
Double Excitation Contribution : 6.5426 %
||T1||/||T2|| : 3.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.226198 |
| 1 1 | 2 5 | 222 | | 0.526065 |
| 1 1 | 3 5 | 223 | | 0.269439 |
| 2 2 | 1 1 | 276 | | 0.479330 |
| 3 3 | 1 1 | 307 | | 0.479330 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.063116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.193347
Printed all double excitations greater than 0.051157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4403 %
Double Excitation Contribution : 9.5597 %
||T1||/||T2|| : 3.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.227468 |
| 1 1 | 2 5 | 222 | | 0.693963 |
| 2 2 | 1 1 | 276 | | -0.379897 |
| 3 3 | 1 1 | 307 | | -0.379897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067867 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.077347 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.102102 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.077347 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.102102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061837
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836899941 7.7195974262
2 0.2958488972 8.0504580100
3 0.3059653626 8.3257410373
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.262613583440512
@@ 1 2 -124.250454680342628
@@ 1 3 -124.240338214926624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1920 % / 0.7879 %
||T1||/||T2|| : 10.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.431078 |
| 1 1 | 2 5 | 222 | | 0.678976 |
| 1 1 | 3 5 | 223 | | 0.555704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.004155 |
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.008432 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005334 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004158 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008052 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004060 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.007366 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007218 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007618 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.008801 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009960 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.012645 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.005170 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005431 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.004413 |
| 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004403 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006131 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004378 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008737 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (+) 25368 | 0.004108 |
| 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004139 |
| 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.004426 |
| 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004055 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004289 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004392 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (-) 26048 | 0.004069 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017728 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.008803 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006137 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.009715 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005320 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.016275 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007121 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008829 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010218 |
| 1 1 1 1 | 9 2 5 5 | 229 222 | (-) 26328 | 0.004454 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007893 |
| 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003993 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.008703 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009137 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | 0.004099 |
| 1 1 1 1 | 13 8 5 5 | 233 228 | (-) 27256 | 0.004376 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.005408 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006706 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.008254 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.012169 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005045 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.004369 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005713 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004717 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.006070 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010417 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.004940 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.005069 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.004386 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.004341 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.007074 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007221 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.004210 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.006062 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005377 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.004674 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.005403 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.004474 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004576 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.005408 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006706 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.008254 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.012169 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005045 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.004369 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005713 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004717 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.006070 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010417 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.004940 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.005069 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.004386 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.004341 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.007074 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007221 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.004210 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.006062 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005377 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.004674 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.005403 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.004474 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004576 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.011162 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005366 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008547 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005658 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007653 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.003987 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.005662 |
| 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | 0.004228 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.004140 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.004610 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013329 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006993 |
| 2 2 1 1 | 8 1 5 5 | 132 125 | (-) 65724 | -0.004176 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007122 |
| 2 2 1 1 | 6 2 5 5 | 130 126 | (-) 65464 | 0.004075 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.005992 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.007931 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005618 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.004347 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.003991 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.011162 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005366 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008547 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005658 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007653 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.003987 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.005662 |
| 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | 0.004228 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.004140 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.004610 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013329 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006993 |
| 3 3 1 1 | 8 1 5 5 | 132 125 | (-) 91375 | -0.004176 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007122 |
| 3 3 1 1 | 6 2 5 5 | 130 126 | (-) 91115 | 0.004075 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.005992 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.007931 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005618 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.004347 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.003991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.003960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6093 %
Double Excitation Contribution (+/-): 0.9695 % / 1.4211 %
||T1||/||T2|| : 6.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.653259 |
| 2 2 | 2 1 | 277 | | 0.211610 |
| 3 3 | 1 1 | 307 | | 0.653258 |
| 3 3 | 2 1 | 308 | | 0.211610 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.032303 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.032303 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4813 %
Double Excitation Contribution (+/-): 0.7103 % / 1.8084 %
||T1||/||T2|| : 6.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.656544 |
| 2 2 | 2 1 | 277 | | -0.212481 |
| 3 3 | 1 1 | 307 | | 0.656544 |
| 3 3 | 2 1 | 308 | | 0.212481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.031855 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.031855 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031741
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2175875237 5.9208577054
2 0.4143811979 11.2758859847
3 0.4190700971 11.4034774222
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.328716053896315
@@ 2 2 -124.131922379675629
@@ 2 3 -124.127233480482033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.900683 |
| 2 1 | 2 5 | 126 | | 0.293820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.057045 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.054752 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086453 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051767 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6586 %
Double Excitation Contribution : 10.3414 %
||T1||/||T2|| : 2.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.303120 |
| 1 2 | 2 1 | 157 | | 0.430594 |
| 1 2 | 3 1 | 158 | | 0.237121 |
| 2 1 | 1 4 | 94 | | -0.643500 |
| 2 1 | 2 4 | 95 | | -0.216376 |
| 2 1 | 2 5 | 126 | | 0.218683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.097571 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.103868 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.189376
Printed all double excitations greater than 0.064316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3157 %
Double Excitation Contribution : 7.6843 %
||T1||/||T2|| : 3.4661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.315744 |
| 1 2 | 2 1 | 157 | | -0.446696 |
| 1 2 | 3 1 | 158 | | -0.245064 |
| 2 1 | 1 5 | 125 | | -0.270785 |
| 2 1 | 2 5 | 126 | | 0.669965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.055889 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.063376 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100401 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.087021 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055441
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1188588345 3.2343134118
2 0.3779784674 10.2853172986
3 0.4048367042 11.0161671011
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.427444743070197
@@ 2 2 -124.168325110182820
@@ 2 3 -124.141466873318791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4260 %
Double Excitation Contribution (+/-): 0.0869 % / 0.4871 %
||T1||/||T2|| : 13.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.901508 |
| 2 1 | 2 5 | 126 | | 0.398050 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019668 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3799 %
Double Excitation Contribution (+/-): 0.5161 % / 2.1039 %
||T1||/||T2|| : 6.0965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.858855 |
| 2 1 | 2 4 | 95 | | -0.325435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.049355 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.033113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8069 %
Double Excitation Contribution (+/-): 0.3944 % / 1.7987 %
||T1||/||T2|| : 6.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.466095 |
| 1 2 | 2 1 | 157 | | 0.692524 |
| 1 2 | 3 1 | 158 | | 0.409255 |
| 1 2 | 5 1 | 160 | | 0.210941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.033178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2175875237 5.9208577054
2 0.4143811979 11.2758859847
3 0.4190700971 11.4034774222
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.328716053896315
@@ 3 2 -124.131922379675629
@@ 3 3 -124.127233480482019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.900683 |
| 3 1 | 2 5 | 126 | | 0.293820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.057045 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.054752 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086453 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051767 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6586 %
Double Excitation Contribution : 10.3414 %
||T1||/||T2|| : 2.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.303120 |
| 1 3 | 2 1 | 173 | | 0.430594 |
| 1 3 | 3 1 | 174 | | 0.237121 |
| 3 1 | 1 4 | 94 | | -0.643500 |
| 3 1 | 2 4 | 95 | | -0.216376 |
| 3 1 | 2 5 | 126 | | 0.218683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.097571 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.103868 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.189376
Printed all double excitations greater than 0.064316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3157 %
Double Excitation Contribution : 7.6843 %
||T1||/||T2|| : 3.4661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.315744 |
| 1 3 | 2 1 | 173 | | -0.446696 |
| 1 3 | 3 1 | 174 | | -0.245064 |
| 3 1 | 1 5 | 125 | | -0.270785 |
| 3 1 | 2 5 | 126 | | 0.669965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.055889 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.063376 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100401 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.087021 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055441
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1188588345 3.2343134118
2 0.3779784674 10.2853172986
3 0.4048367042 11.0161671011
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.427444743070211
@@ 3 2 -124.168325110182820
@@ 3 3 -124.141466873318805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4260 %
Double Excitation Contribution (+/-): 0.0869 % / 0.4871 %
||T1||/||T2|| : 13.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.901508 |
| 3 1 | 2 5 | 126 | | 0.398050 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019668 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3799 %
Double Excitation Contribution (+/-): 0.5161 % / 2.1039 %
||T1||/||T2|| : 6.0965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.858855 |
| 3 1 | 2 4 | 95 | | -0.325435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.049355 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.033113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8069 %
Double Excitation Contribution (+/-): 0.3944 % / 1.7987 %
||T1||/||T2|| : 6.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.466095 |
| 1 3 | 2 1 | 173 | | 0.692524 |
| 1 3 | 3 1 | 174 | | 0.409255 |
| 1 3 | 5 1 | 176 | | 0.210941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.033178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029618
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3108457455 8.4585430118
2 0.3140739082 8.5463857868
3 0.4177057346 11.3663512322
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.235457832014660
@@ 4 2 -124.232229669334203
@@ 4 3 -124.128597842903048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3073 %
Double Excitation Contribution : 9.6927 %
||T1||/||T2|| : 3.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.632949 |
| 2 3 | 2 1 | 113 | | 0.207000 |
| 3 2 | 1 1 | 81 | | 0.632949 |
| 3 2 | 2 1 | 82 | | 0.207000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.115750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.190060
Printed all double excitations greater than 0.062266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7844 %
Double Excitation Contribution : 7.2156 %
||T1||/||T2|| : 3.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.642213 |
| 2 3 | 2 1 | 113 | | -0.208565 |
| 3 2 | 1 1 | 81 | | 0.642213 |
| 3 2 | 2 1 | 82 | | 0.208565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.058978 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7899 %
Double Excitation Contribution : 84.2101 %
||T1||/||T2|| : 0.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.104020 |
| 3 2 | 1 1 | 81 | | 0.104020 |
| 4 1 | 1 5 | 65 | | -0.347469 |
| 4 1 | 2 5 | 66 | | 0.103845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.765777 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.311988 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.311988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.079473
Printed all double excitations greater than 0.183532
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3059650647 8.3257329302
2 0.3100543980 8.4370093489
3 0.4031900840 10.9713602865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.240338512856184
@@ 4 2 -124.236249179590033
@@ 4 3 -124.143113493506448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4813 %
Double Excitation Contribution (+/-): 0.7102 % / 1.8084 %
||T1||/||T2|| : 6.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.656549 |
| 2 3 | 2 1 | 113 | | 0.212466 |
| 3 2 | 1 1 | 81 | | 0.656549 |
| 3 2 | 2 1 | 82 | | 0.212466 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.031855 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.031855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5599 %
Double Excitation Contribution (+/-): 0.7321 % / 2.7079 %
||T1||/||T2|| : 5.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.655030 |
| 2 3 | 2 1 | 113 | | -0.212736 |
| 3 2 | 1 1 | 81 | | 0.655030 |
| 3 2 | 2 1 | 82 | | 0.212736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.068132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4499 %
Double Excitation Contribution (+/-): 2.2924 % / 85.2577 %
||T1||/||T2|| : 0.3771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.236991 |
| 3 2 | 1 1 | 81 | | 0.236991 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.761118 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.327084 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.327084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.070569
Printed all double excitations greater than 0.187136
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5463035775496650
Iter. 1: Coupled cluster CC3 energy : -124.5640002732611578
Iter. 2: Coupled cluster CC3 energy : -124.5631022147974534
Iter. 3: Coupled cluster CC3 energy : -124.5640483523223594
Iter. 4: Coupled cluster CC3 energy : -124.5645134512208188
Iter. 5: Coupled cluster CC3 energy : -124.5644804025044579
Iter. 6: Coupled cluster CC3 energy : -124.5644519697455053
Iter. 7: Coupled cluster CC3 energy : -124.5644615940992850
Iter. 8: Coupled cluster CC3 energy : -124.5644598101181799
Iter. 9: Coupled cluster CC3 energy : -124.5644597333594703
Iter. 10: Coupled cluster CC3 energy : -124.5644598296048713
Iter. 11: Coupled cluster CC3 energy : -124.5644597993180014
Iter. 12: Coupled cluster CC3 energy : -124.5644597831350922
Iter. 13: Coupled cluster CC3 energy : -124.5644597728678775
Iter. 14: Coupled cluster CC3 energy : -124.5644597749963651
CC3 energy converged to within 0.10D-07 is -124.564459774996
Final 2-norm of the CC vector function: 8.05586952D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.5463035775
Total CC3 energy: -124.5644597750
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.368077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2940223902 8.0007562257
2 0.3075713329 8.3694417126
3 0.3561198992 9.6905154007
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.270437384810208
@@ 1 2 -124.256888442054674
@@ 1 3 -124.208339875842384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2664 %
Double Excitation Contribution : 14.7336 %
||T1||/||T2|| : 2.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.611130 |
| 2 2 | 2 1 | 277 | | -0.212935 |
| 3 3 | 1 1 | 307 | | 0.611130 |
| 3 3 | 2 1 | 308 | | 0.212935 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.083678 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.083678 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.098840 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.184680
Printed all double excitations greater than 0.076769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7403 %
Double Excitation Contribution : 14.2597 %
||T1||/||T2|| : 2.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.253481 |
| 1 1 | 2 5 | 222 | | 0.388124 |
| 1 1 | 3 5 | 223 | | 0.233583 |
| 2 2 | 1 1 | 276 | | 0.498785 |
| 3 3 | 1 1 | 307 | | 0.498785 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086639 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.154850 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.086639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8978
Printed all single excitations greater than 0.185192
Printed all double excitations greater than 0.075524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7346 %
Double Excitation Contribution : 13.2654 %
||T1||/||T2|| : 2.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.817139 |
| 2 2 | 1 1 | 276 | | -0.229749 |
| 3 3 | 1 1 | 307 | | -0.229749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086728 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.075884 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.103821 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.121179 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.103821 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.121179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.186263
Printed all double excitations greater than 0.072843
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= 0.356120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294151 8.004250
2 0.307793 8.375483
3 0.356202 9.692746
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.208257907965901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3197 %
Double Excitation Contribution : 14.6803 %
||T1||/||T2|| : 2.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.611337 |
| 2 2 | 2 1 | 277 | | -0.212959 |
| 3 3 | 1 1 | 307 | | 0.611337 |
| 3 3 | 2 1 | 308 | | 0.212959 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.083504 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.083504 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.098454 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.184737
Printed all double excitations greater than 0.076630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8304 %
Double Excitation Contribution : 14.1696 %
||T1||/||T2|| : 2.4612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.253275 |
| 1 1 | 2 5 | 222 | | 0.388859 |
| 1 1 | 3 5 | 223 | | 0.233731 |
| 2 2 | 1 1 | 276 | | 0.498995 |
| 3 3 | 1 1 | 307 | | 0.498995 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086205 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.153847 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.086205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8981
Printed all single excitations greater than 0.185289
Printed all double excitations greater than 0.075285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7528 %
Double Excitation Contribution : 13.2472 %
||T1||/||T2|| : 2.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.816526 |
| 2 2 | 1 1 | 276 | | -0.230851 |
| 3 3 | 1 1 | 307 | | -0.230851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086609 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.075644 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.103748 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.121132 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.103748 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.121132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.186282
Printed all double excitations greater than 0.072793
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= 0.307793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294668 8.018329
2 0.308639 8.398492
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= 0.308639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294659 8.018078
2 0.308630 8.398258
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.255829453927561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5377 %
Double Excitation Contribution : 14.4623 %
||T1||/||T2|| : 2.4320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.612232 |
| 2 2 | 2 1 | 277 | | -0.212908 |
| 3 3 | 1 1 | 307 | | 0.612232 |
| 3 3 | 2 1 | 308 | | 0.212908 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.082815 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.082815 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.097042 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.097042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.184973
Printed all double excitations greater than 0.076059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1741 %
Double Excitation Contribution : 13.8259 %
||T1||/||T2|| : 2.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.252207 |
| 1 1 | 2 5 | 222 | | 0.391599 |
| 1 1 | 3 5 | 223 | | 0.234298 |
| 2 2 | 1 1 | 276 | | 0.499886 |
| 3 3 | 1 1 | 307 | | 0.499886 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.084549 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.150081 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.084549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8991
Printed all single excitations greater than 0.185660
Printed all double excitations greater than 0.074366
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294799 8.021902
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294799 8.021892
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.269660665620748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5960 %
Double Excitation Contribution : 14.4040 %
||T1||/||T2|| : 2.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.612458 |
| 2 2 | 2 1 | 277 | | -0.212935 |
| 3 3 | 1 1 | 307 | | 0.612458 |
| 3 3 | 2 1 | 308 | | 0.212935 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.082632 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.082632 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.096626 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.096626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.185036
Printed all double excitations greater than 0.075905
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.305965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784318334 7.5765155945
2 0.2848440419 7.7510006632
3 0.2925672113 7.9611587939
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.286027941610612
@@ 1 2 -124.279615733126192
@@ 1 3 -124.271892563696838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3241 % / 1.1125 %
||T1||/||T2|| : 8.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.434822 |
| 1 1 | 2 5 | 222 | | 0.682533 |
| 1 1 | 3 5 | 223 | | 0.542951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009723 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005726 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004975 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008678 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004903 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008788 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007762 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008003 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010468 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011248 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013738 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006158 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005692 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007138 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005838 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009656 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004994 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019309 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009861 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006323 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010287 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017571 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007315 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009231 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010920 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008077 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009686 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009480 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008228 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009757 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011698 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017916 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007633 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005085 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006830 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004971 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007466 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014855 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005547 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005778 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008692 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006741 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006199 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006183 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012346 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011442 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007214 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009458 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004958 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009973 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005010 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007824 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005796 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.005007 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004920 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008228 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009757 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011698 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017916 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007633 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005085 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006830 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004971 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007466 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014855 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005547 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005778 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008692 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006741 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006199 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006183 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012346 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011442 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007214 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009458 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004958 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009973 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005010 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007824 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005796 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.005007 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004920 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007506 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016817 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007681 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009283 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005822 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010465 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005020 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006064 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005294 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005083 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014051 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007094 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007371 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005004 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010042 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012992 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008702 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006825 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005469 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016817 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007681 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009283 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005822 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010465 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005020 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006064 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005294 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005083 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014051 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007094 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007371 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005004 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010042 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012992 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008702 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006825 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2225 %
Double Excitation Contribution (+/-): 2.3141 % / 2.4635 %
||T1||/||T2|| : 4.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.641590 |
| 2 2 | 2 1 | 277 | | 0.219255 |
| 3 3 | 1 1 | 307 | | 0.641590 |
| 3 3 | 2 1 | 308 | | 0.219255 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.045075 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045075 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.080522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9398 %
Double Excitation Contribution (+/-): 1.3924 % / 3.6678 %
||T1||/||T2|| : 4.3315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.644549 |
| 2 2 | 2 1 | 277 | | -0.220955 |
| 3 3 | 1 1 | 307 | | 0.644549 |
| 3 3 | 2 1 | 308 | | 0.220955 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.045145 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045145 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044990
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= 0.292567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278495 7.578226
2 0.284918 7.753001
3 0.292663 7.963763
Converged root to diff. -0.000096 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.271796849109705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5654 %
Double Excitation Contribution (+/-): 0.3233 % / 1.1113 %
||T1||/||T2|| : 8.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.434838 |
| 1 1 | 2 5 | 222 | | 0.682538 |
| 1 1 | 3 5 | 223 | | 0.542978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009713 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004972 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008674 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004900 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008779 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007757 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008004 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010461 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011239 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013733 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006152 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005689 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007135 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005837 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009655 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004992 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019303 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009857 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006323 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010286 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017570 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007313 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009231 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010918 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008076 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009685 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009479 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008209 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009738 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011677 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017876 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007620 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005080 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006822 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004967 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007462 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014824 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005535 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005773 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008679 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006744 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006189 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006181 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012328 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011445 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007204 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009450 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004953 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009954 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005010 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007816 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005797 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.005002 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004919 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008209 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009738 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011677 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017876 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007620 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005080 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006822 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004967 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007462 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014824 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005535 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005773 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008679 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006744 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006189 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006181 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012328 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011445 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007204 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009450 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004953 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009954 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005010 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007816 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005797 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.005002 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004919 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007448 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016802 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007677 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009282 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010460 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005020 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006063 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005290 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005082 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014049 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007094 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007370 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005004 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010032 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012985 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008699 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006823 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005469 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016802 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007677 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009282 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010460 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005020 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006063 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005290 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005082 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014049 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007094 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007370 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005004 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010032 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012985 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008699 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006823 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.004791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2456 %
Double Excitation Contribution (+/-): 2.2987 % / 2.4558 %
||T1||/||T2|| : 4.4758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.641699 |
| 2 2 | 2 1 | 277 | | 0.219273 |
| 3 3 | 1 1 | 307 | | 0.641699 |
| 3 3 | 2 1 | 308 | | 0.219273 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.044987 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.044987 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.080045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9643 %
Double Excitation Contribution (+/-): 1.3862 % / 3.6495 %
||T1||/||T2|| : 4.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.644650 |
| 2 2 | 2 1 | 277 | | -0.220936 |
| 3 3 | 1 1 | 307 | | 0.644650 |
| 3 3 | 2 1 | 308 | | 0.220936 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.045042 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045042 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.088866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044881
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= 0.284918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278540 7.579449
2 0.284968 7.754386
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.279491322747603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.3225 % / 1.1094 %
||T1||/||T2|| : 8.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.434815 |
| 1 1 | 2 5 | 222 | | 0.682507 |
| 1 1 | 3 5 | 223 | | 0.543030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009709 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004969 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008672 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004897 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008773 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007758 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008001 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010452 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011230 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013729 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006147 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005688 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007128 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005830 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009652 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004989 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019295 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009849 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006322 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010282 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017565 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007312 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009229 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010916 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008075 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009682 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009478 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008188 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009713 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011645 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017838 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007603 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005074 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006817 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004969 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007444 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014805 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005529 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005769 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008663 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006720 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006177 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006163 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012307 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011414 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007189 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009428 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004944 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009946 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005009 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007809 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005790 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.004998 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004918 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008188 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009713 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011645 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017838 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007603 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005074 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006817 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004969 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007444 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014805 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005529 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005769 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008663 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006720 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006177 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006163 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012307 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011414 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007189 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009428 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004944 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009946 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005009 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007809 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005790 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.004998 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004918 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007433 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016773 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007667 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009280 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010446 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005016 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006062 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005285 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005081 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014045 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007092 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007369 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004999 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010011 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012957 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008683 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006811 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005462 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016773 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007667 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009280 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010446 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005016 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006062 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005285 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005081 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014045 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007092 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007369 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004999 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010011 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012957 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008683 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006811 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.004786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2598 %
Double Excitation Contribution (+/-): 2.2894 % / 2.4508 %
||T1||/||T2|| : 4.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.641765 |
| 2 2 | 2 1 | 277 | | 0.219251 |
| 3 3 | 1 1 | 307 | | 0.641765 |
| 3 3 | 2 1 | 308 | | 0.219251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.044931 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.044931 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278558 7.579953
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.285901636786008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.3225 % / 1.1094 %
||T1||/||T2|| : 8.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.434815 |
| 1 1 | 2 5 | 222 | | 0.682507 |
| 1 1 | 3 5 | 223 | | 0.543030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009709 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004969 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008672 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004897 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008773 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007758 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008001 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010452 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011230 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013729 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006147 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005688 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007128 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005830 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009652 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004989 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019295 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009849 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006322 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010282 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017565 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007312 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009229 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010916 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008075 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009682 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009478 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008188 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009713 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011645 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017838 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007603 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005074 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006817 |
| 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004969 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007444 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014805 |
| 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005529 |
| 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005769 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008663 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006720 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006177 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006163 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012307 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011414 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007189 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009428 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004944 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009946 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005009 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007809 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005790 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.004998 |
| 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004918 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008188 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009713 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011645 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017838 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007603 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005074 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006817 |
| 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004969 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007444 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014805 |
| 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005529 |
| 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005769 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008663 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006720 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006177 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006163 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012307 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011414 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007189 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009428 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004944 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009946 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005009 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007809 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005790 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.004998 |
| 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004918 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007433 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016773 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007667 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009280 |
| 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010446 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005016 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006062 |
| 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005285 |
| 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005081 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014045 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007092 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007369 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004999 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010011 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012957 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008683 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006811 |
| 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005462 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016773 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007667 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009280 |
| 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010446 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005016 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006062 |
| 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005285 |
| 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005081 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014045 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007092 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007369 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004999 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010011 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012957 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008683 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006811 |
| 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.004786
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149466168 5.8489949747
2 0.3932294211 10.7003168599
3 0.4116290987 11.2009975561
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.349513158185360
@@ 2 2 -124.171230353908484
@@ 2 3 -124.152830676318274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6598 %
Double Excitation Contribution : 7.3402 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895844 |
| 2 1 | 2 5 | 126 | | 0.283637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066028 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059516 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059840 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091459 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054984 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6758 %
Double Excitation Contribution : 25.3242 %
||T1||/||T2|| : 1.7172
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 | 157 | | 0.203693 |
| 2 1 | 1 4 | 94 | | -0.696615 |
| 2 1 | 2 4 | 95 | | -0.236049 |
| 2 1 | 1 5 | 125 | | -0.202710 |
| 2 1 | 2 5 | 126 | | 0.277501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.252317 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.150797 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139442 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130483 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.110088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.172830
Printed all double excitations greater than 0.100646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1570 %
Double Excitation Contribution : 12.8430 %
||T1||/||T2|| : 2.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.319470 |
| 1 2 | 2 1 | 157 | | -0.493400 |
| 1 2 | 3 1 | 158 | | -0.291109 |
| 2 1 | 1 5 | 125 | | -0.230804 |
| 2 1 | 2 5 | 126 | | 0.590959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.079942 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096620 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106339 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.071803 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.074643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.186716
Printed all double excitations greater than 0.071674
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= 0.411629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214972 5.849682
2 0.393360 10.703864
3 0.411670 11.202118
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.152789510925118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6659 %
Double Excitation Contribution : 7.3341 %
||T1||/||T2|| : 3.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895864 |
| 2 1 | 2 5 | 126 | | 0.283652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065993 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059418 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059838 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091462 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054974 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192526
Printed all double excitations greater than 0.054163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7738 %
Double Excitation Contribution : 25.2262 %
||T1||/||T2|| : 1.7217
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 | 157 | | 0.204280 |
| 2 1 | 1 4 | 94 | | -0.696982 |
| 2 1 | 2 4 | 95 | | -0.236156 |
| 2 1 | 1 5 | 125 | | -0.202907 |
| 2 1 | 2 5 | 126 | | 0.277310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.251424 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.150092 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139431 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130588 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.109699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.172944
Printed all double excitations greater than 0.100451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1872 %
Double Excitation Contribution : 12.8128 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.319611 |
| 1 2 | 2 1 | 157 | | -0.493466 |
| 1 2 | 3 1 | 158 | | -0.291050 |
| 2 1 | 1 5 | 125 | | -0.230911 |
| 2 1 | 2 5 | 126 | | 0.591057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.079830 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096656 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106245 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.071636 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.074308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.186748
Printed all double excitations greater than 0.071590
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= 0.393360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215031 5.851295
2 0.393672 10.712364
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= 0.393672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215030 5.851271
2 0.393667 10.712229
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.170792582842452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6832 %
Double Excitation Contribution : 7.3168 %
||T1||/||T2|| : 3.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895928 |
| 2 1 | 2 5 | 126 | | 0.283746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065907 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059137 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059800 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091443 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054948 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0164 %
Double Excitation Contribution : 24.9836 %
||T1||/||T2|| : 1.7328
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 | 157 | | 0.206150 |
| 2 1 | 1 4 | 94 | | -0.697098 |
| 2 1 | 2 4 | 95 | | -0.236264 |
| 2 1 | 1 5 | 125 | | -0.203611 |
| 2 1 | 2 5 | 126 | | 0.278203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.249229 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.148379 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139673 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130738 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.108563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.173224
Printed all double excitations greater than 0.099967
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215569 5.865928
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215568 5.865894
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 -124.348892118355693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896343 |
| 2 1 | 2 5 | 126 | | 0.284780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065155 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056843 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059544 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091282 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054695 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053563
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.404837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202656255 3.2725941419
2 0.3632894486 9.8856087642
3 0.3991117503 10.8603831808
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.444194149525188
@@ 2 2 -124.201170326436042
@@ 2 3 -124.165348024671900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1967 %
Double Excitation Contribution (+/-): 0.1324 % / 0.6710 %
||T1||/||T2|| : 11.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.903739 |
| 2 1 | 2 5 | 126 | | 0.391416 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022202 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0592 %
Double Excitation Contribution (+/-): 1.8246 % / 6.1162 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.863453 |
| 2 1 | 2 4 | 95 | | -0.334411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067764 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.085689 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.104995 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.086142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4139 %
Double Excitation Contribution (+/-): 1.3584 % / 5.2277 %
||T1||/||T2|| : 3.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.422331 |
| 1 2 | 2 1 | 157 | | 0.701759 |
| 1 2 | 3 1 | 158 | | 0.445909 |
| 1 2 | 5 1 | 160 | | 0.205913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.057198 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.066329 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.059126 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.078408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051327
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= 0.399112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120270 3.272721
2 0.363375 9.887928
3 0.399158 10.861633
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.165302108109927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1971 %
Double Excitation Contribution (+/-): 0.1322 % / 0.6707 %
||T1||/||T2|| : 11.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.903733 |
| 2 1 | 2 5 | 126 | | 0.391437 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022205 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1151 %
Double Excitation Contribution (+/-): 1.8073 % / 6.0776 %
||T1||/||T2|| : 3.4180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.863612 |
| 2 1 | 2 4 | 95 | | -0.334471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067709 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.084970 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.104282 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.085492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5276 %
Double Excitation Contribution (+/-): 1.3254 % / 5.1471 %
||T1||/||T2|| : 3.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.422802 |
| 1 2 | 2 1 | 157 | | 0.702009 |
| 1 2 | 3 1 | 158 | | 0.445830 |
| 1 2 | 5 1 | 160 | | 0.206009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.056762 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.064571 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057655 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.076435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050882
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= 0.363375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120321 3.274099
2 0.363880 9.901688
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= 0.363880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120321 3.274097
2 0.363882 9.901739
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 -124.200577568651894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2018 %
Double Excitation Contribution (+/-): 0.1312 % / 0.6670 %
||T1||/||T2|| : 11.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.903690 |
| 2 1 | 2 5 | 126 | | 0.391575 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022168 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4399 %
Double Excitation Contribution (+/-): 1.7082 % / 5.8519 %
||T1||/||T2|| : 3.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.864512 |
| 2 1 | 2 4 | 95 | | -0.334823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067399 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.080791 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.100010 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.081640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120607 3.281876
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120607 3.281874
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 -124.443853104417443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1257 % / 0.6462 %
||T1||/||T2|| : 11.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.903432 |
| 2 1 | 2 5 | 126 | | 0.392391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021980 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2149466168 5.8489949747
2 0.3932294211 10.7003168599
3 0.4116290987 11.2009975561
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.349513158185360
@@ 3 2 -124.171230353908470
@@ 3 3 -124.152830676318274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6598 %
Double Excitation Contribution : 7.3402 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895844 |
| 3 1 | 2 5 | 126 | | 0.283637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066028 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059516 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059840 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091459 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054984 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6758 %
Double Excitation Contribution : 25.3242 %
||T1||/||T2|| : 1.7172
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 | 173 | | 0.203693 |
| 3 1 | 1 4 | 94 | | -0.696615 |
| 3 1 | 2 4 | 95 | | -0.236049 |
| 3 1 | 1 5 | 125 | | -0.202710 |
| 3 1 | 2 5 | 126 | | 0.277501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.150797 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.252317 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139442 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130483 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.110088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.172830
Printed all double excitations greater than 0.100646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1570 %
Double Excitation Contribution : 12.8430 %
||T1||/||T2|| : 2.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.319470 |
| 1 3 | 2 1 | 173 | | -0.493400 |
| 1 3 | 3 1 | 174 | | -0.291109 |
| 3 1 | 1 5 | 125 | | -0.230804 |
| 3 1 | 2 5 | 126 | | 0.590959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.079942 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096620 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106339 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.071803 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.074643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.186716
Printed all double excitations greater than 0.071674
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= 0.411629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214972 5.849682
2 0.393360 10.703864
3 0.411670 11.202118
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.152789510925118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6659 %
Double Excitation Contribution : 7.3341 %
||T1||/||T2|| : 3.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895864 |
| 3 1 | 2 5 | 126 | | 0.283652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065993 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059418 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059838 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091462 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054974 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192526
Printed all double excitations greater than 0.054163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7738 %
Double Excitation Contribution : 25.2262 %
||T1||/||T2|| : 1.7217
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 | 173 | | 0.204280 |
| 3 1 | 1 4 | 94 | | -0.696982 |
| 3 1 | 2 4 | 95 | | -0.236156 |
| 3 1 | 1 5 | 125 | | -0.202907 |
| 3 1 | 2 5 | 126 | | 0.277310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.150092 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.251424 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139431 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130588 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.109699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.172944
Printed all double excitations greater than 0.100451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1872 %
Double Excitation Contribution : 12.8128 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.319611 |
| 1 3 | 2 1 | 173 | | -0.493466 |
| 1 3 | 3 1 | 174 | | -0.291050 |
| 3 1 | 1 5 | 125 | | -0.230911 |
| 3 1 | 2 5 | 126 | | 0.591057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.079830 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096656 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106245 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.071636 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.074308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.186748
Printed all double excitations greater than 0.071590
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= 0.393360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215031 5.851295
2 0.393672 10.712364
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= 0.393672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215030 5.851271
2 0.393667 10.712229
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.170792582842438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6832 %
Double Excitation Contribution : 7.3168 %
||T1||/||T2|| : 3.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895928 |
| 3 1 | 2 5 | 126 | | 0.283746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065907 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059137 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059800 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091443 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054948 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0164 %
Double Excitation Contribution : 24.9836 %
||T1||/||T2|| : 1.7328
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 | 173 | | 0.206150 |
| 3 1 | 1 4 | 94 | | -0.697098 |
| 3 1 | 2 4 | 95 | | -0.236264 |
| 3 1 | 1 5 | 125 | | -0.203611 |
| 3 1 | 2 5 | 126 | | 0.278203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.148379 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.249229 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139673 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130738 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.108563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.173224
Printed all double excitations greater than 0.099967
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215569 5.865928
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215568 5.865894
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 -124.348892118355693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896343 |
| 3 1 | 2 5 | 126 | | 0.284780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065155 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056843 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059544 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091282 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054695 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053563
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.404837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202656255 3.2725941419
2 0.3632894486 9.8856087642
3 0.3991117503 10.8603831808
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.444194149525188
@@ 3 2 -124.201170326436028
@@ 3 3 -124.165348024671871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1967 %
Double Excitation Contribution (+/-): 0.1324 % / 0.6710 %
||T1||/||T2|| : 11.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.903739 |
| 3 1 | 2 5 | 126 | | 0.391416 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022202 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0592 %
Double Excitation Contribution (+/-): 1.8246 % / 6.1162 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.863453 |
| 3 1 | 2 4 | 95 | | -0.334411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067764 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.104995 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.085689 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.086142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4139 %
Double Excitation Contribution (+/-): 1.3584 % / 5.2277 %
||T1||/||T2|| : 3.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.422331 |
| 1 3 | 2 1 | 173 | | 0.701759 |
| 1 3 | 3 1 | 174 | | 0.445909 |
| 1 3 | 5 1 | 176 | | 0.205913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.059126 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.057198 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.066329 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.078408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051327
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= 0.399112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120270 3.272721
2 0.363375 9.887928
3 0.399158 10.861633
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.165302108109898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1971 %
Double Excitation Contribution (+/-): 0.1322 % / 0.6707 %
||T1||/||T2|| : 11.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.903733 |
| 3 1 | 2 5 | 126 | | 0.391437 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022205 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1151 %
Double Excitation Contribution (+/-): 1.8073 % / 6.0776 %
||T1||/||T2|| : 3.4180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.863612 |
| 3 1 | 2 4 | 95 | | -0.334471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067709 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.104282 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.084970 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.085492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191953
Printed all double excitations greater than 0.056160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5276 %
Double Excitation Contribution (+/-): 1.3254 % / 5.1471 %
||T1||/||T2|| : 3.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.422802 |
| 1 3 | 2 1 | 173 | | 0.702009 |
| 1 3 | 3 1 | 174 | | 0.445830 |
| 1 3 | 5 1 | 176 | | 0.206009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057655 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.056762 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.064571 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.076435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050882
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= 0.363375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120321 3.274099
2 0.363880 9.901688
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= 0.363880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120321 3.274097
2 0.363882 9.901739
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 -124.200577568651894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2018 %
Double Excitation Contribution (+/-): 0.1312 % / 0.6670 %
||T1||/||T2|| : 11.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.903690 |
| 3 1 | 2 5 | 126 | | 0.391575 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022168 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4399 %
Double Excitation Contribution (+/-): 1.7082 % / 5.8519 %
||T1||/||T2|| : 3.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.864512 |
| 3 1 | 2 4 | 95 | | -0.334823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067399 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.100010 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.080791 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.081640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120607 3.281876
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120607 3.281874
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 -124.443853104417443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1257 % / 0.6462 %
||T1||/||T2|| : 11.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.903432 |
| 3 1 | 2 5 | 126 | | 0.392391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021980 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.417706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934496837 7.9851720898
2 0.2972473795 8.0885126499
3 0.3739963196 10.1769575452
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.271010091285376
@@ 4 2 -124.267212395461257
@@ 4 3 -124.190463455415198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4455 %
Double Excitation Contribution : 17.5545 %
||T1||/||T2|| : 2.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.600815 |
| 2 3 | 2 1 | 113 | | 0.209718 |
| 3 2 | 1 1 | 81 | | 0.600815 |
| 3 2 | 2 1 | 82 | | 0.209718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.141015 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096150 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096150 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101723 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.181599
Printed all double excitations greater than 0.083796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4005 %
Double Excitation Contribution : 14.5995 %
||T1||/||T2|| : 2.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.612270 |
| 2 3 | 2 1 | 113 | | -0.212426 |
| 3 2 | 1 1 | 81 | | 0.612270 |
| 3 2 | 2 1 | 82 | | 0.212426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.084585 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096206 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.096206 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.096206 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096206 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.084585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.184825
Printed all double excitations greater than 0.076419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4360 %
Double Excitation Contribution : 89.5640 %
||T1||/||T2|| : 0.3414
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 | 112 | | 0.112588 |
| 3 2 | 1 1 | 81 | | 0.112588 |
| 4 1 | 1 5 | 65 | | -0.255707 |
| 4 1 | 2 5 | 66 | | 0.089569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.800781 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.317488 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.317488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.064610
Printed all double excitations greater than 0.189276
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= 0.373996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293957 7.998987
2 0.297719 8.101350
3 0.374879 10.200979
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= 0.374879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293949 7.998766
2 0.297711 8.101139
3 0.374862 10.200502
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.189598198071309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7178 %
Double Excitation Contribution : 17.2822 %
||T1||/||T2|| : 2.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.601908 |
| 2 3 | 2 1 | 113 | | 0.209783 |
| 3 2 | 1 1 | 81 | | 0.601908 |
| 3 2 | 2 1 | 82 | | 0.209783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.140025 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094744 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.094744 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100362 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.181899
Printed all double excitations greater than 0.083144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6552 %
Double Excitation Contribution : 14.3448 %
||T1||/||T2|| : 2.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.613281 |
| 2 3 | 2 1 | 113 | | -0.212441 |
| 3 2 | 1 1 | 81 | | 0.613281 |
| 3 2 | 2 1 | 82 | | 0.212441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.083936 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094689 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.094689 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.094689 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094689 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.083936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.185100
Printed all double excitations greater than 0.075749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5236 %
Double Excitation Contribution : 89.4764 %
||T1||/||T2|| : 0.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.112721 |
| 3 2 | 1 1 | 81 | | 0.112721 |
| 4 1 | 1 5 | 65 | | -0.257233 |
| 4 1 | 2 5 | 66 | | 0.089865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.800397 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.317623 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.317623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.064880
Printed all double excitations greater than 0.189184
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= 0.297711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294770 8.021108
2 0.298477 8.121962
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= 0.298477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294764 8.020943
2 0.298471 8.121806
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.265988888097070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1530 %
Double Excitation Contribution : 16.8470 %
||T1||/||T2|| : 2.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.603661 |
| 2 3 | 2 1 | 113 | | 0.209867 |
| 3 2 | 1 1 | 81 | | 0.603661 |
| 3 2 | 2 1 | 82 | | 0.209867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.138405 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092495 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092495 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.098182 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.098182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.182377
Printed all double excitations greater than 0.082090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0603 %
Double Excitation Contribution : 13.9397 %
||T1||/||T2|| : 2.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.614885 |
| 2 3 | 2 1 | 113 | | -0.212472 |
| 3 2 | 1 1 | 81 | | 0.614885 |
| 3 2 | 2 1 | 82 | | 0.212472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.082893 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092265 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.092265 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.092265 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092265 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.082893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.185537
Printed all double excitations greater than 0.074672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294801 8.021947
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.269658633955203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1673 %
Double Excitation Contribution : 16.8327 %
||T1||/||T2|| : 2.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.603714 |
| 2 3 | 2 1 | 113 | | 0.209880 |
| 3 2 | 1 1 | 81 | | 0.603714 |
| 3 2 | 2 1 | 82 | | 0.209880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.138378 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092412 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092412 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.098101 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.098101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.182392
Printed all double excitations greater than 0.082055
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917441033 7.9387608852
2 0.2933139418 7.9814783640
3 0.3453418097 9.3972286678
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.272715671721969
@@ 4 2 -124.271145833213836
@@ 4 3 -124.219117965286443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7343 %
Double Excitation Contribution (+/-): 1.4411 % / 3.8246 %
||T1||/||T2|| : 4.2416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.643655 |
| 2 3 | 2 1 | 113 | | 0.221324 |
| 3 2 | 1 1 | 81 | | 0.643655 |
| 3 2 | 2 1 | 82 | | 0.221324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045929 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.048962 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.048962 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194663
Printed all double excitations greater than 0.045894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7670 %
Double Excitation Contribution (+/-): 1.5589 % / 5.6741 %
||T1||/||T2|| : 3.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.638172 |
| 2 3 | 2 1 | 113 | | -0.220712 |
| 3 2 | 1 1 | 81 | | 0.638172 |
| 3 2 | 2 1 | 82 | | 0.220712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192631
Printed all double excitations greater than 0.053789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7275 %
Double Excitation Contribution (+/-): 4.8757 % / 74.3968 %
||T1||/||T2|| : 0.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.302108 |
| 2 3 | 2 1 | 113 | | -0.100815 |
| 3 2 | 1 1 | 81 | | 0.302108 |
| 3 2 | 2 1 | 82 | | 0.100815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.704683 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.298590 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.298590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.091055
Printed all double excitations greater than 0.178070
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= 0.345342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292249 7.952497
2 0.293940 7.998520
3 0.346881 9.439120
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= 0.346881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292227 7.951891
2 0.293952 7.998843
3 0.346843 9.438081
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.217616656899096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8571 %
Double Excitation Contribution (+/-): 1.4112 % / 3.7318 %
||T1||/||T2|| : 4.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.644189 |
| 2 3 | 2 1 | 113 | | 0.221103 |
| 3 2 | 1 1 | 81 | | 0.644189 |
| 3 2 | 2 1 | 82 | | 0.221103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045441 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.047890 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.047890 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9567 %
Double Excitation Contribution (+/-): 1.5218 % / 5.5215 %
||T1||/||T2|| : 3.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.638953 |
| 2 3 | 2 1 | 113 | | -0.220550 |
| 3 2 | 1 1 | 81 | | 0.638953 |
| 3 2 | 2 1 | 82 | | 0.220550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.104785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.053078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5034 %
Double Excitation Contribution (+/-): 4.7904 % / 74.7062 %
||T1||/||T2|| : 0.5079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.300574 |
| 2 3 | 2 1 | 113 | | -0.099884 |
| 3 2 | 1 1 | 81 | | 0.300574 |
| 3 2 | 2 1 | 82 | | 0.099884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.706821 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.299718 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.299718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.090561
Printed all double excitations greater than 0.178322
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= 0.293952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292665 7.963811
2 0.294454 8.012514
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= 0.294454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292669 7.963938
2 0.294459 8.012638
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.270000733311576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9625 %
Double Excitation Contribution (+/-): 1.3859 % / 3.6515 %
||T1||/||T2|| : 4.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.644646 |
| 2 3 | 2 1 | 113 | | 0.220922 |
| 3 2 | 1 1 | 81 | | 0.644646 |
| 3 2 | 2 1 | 82 | | 0.220922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045029 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046972 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046972 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1135 %
Double Excitation Contribution (+/-): 1.4931 % / 5.3934 %
||T1||/||T2|| : 3.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.639611 |
| 2 3 | 2 1 | 113 | | -0.220383 |
| 3 2 | 1 1 | 81 | | 0.639611 |
| 3 2 | 2 1 | 82 | | 0.220383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.103018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052484
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292670 7.963948
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.271790060072377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9646 %
Double Excitation Contribution (+/-): 1.3855 % / 3.6500 %
||T1||/||T2|| : 4.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.644656 |
| 2 3 | 2 1 | 113 | | 0.220917 |
| 3 2 | 1 1 | 81 | | 0.644656 |
| 3 2 | 2 1 | 82 | | 0.220917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045025 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046954 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046954 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044879
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1054801618
Total MP2 energy: -124.5359665289
Total CC2 energy: -124.5454848651
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2854777 | 7.76824 | 62655.110 | 91.68 |
| ^1A1 | 2 | 0.2921014 | 7.94848 | 64108.853 | 90.00 |
| ^1A1 | 3 | 0.3536839 | 9.62423 | 77624.634 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2737355 | 7.44872 | 60077.992 | 97.30 |
| ^3A1 | 2 | 0.2789526 | 7.59069 | 61223.018 | 98.72 |
| ^3A1 | 3 | 0.2817768 | 7.66754 | 61842.853 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2142960 | 5.83129 | 47032.538 | 96.00 |
| ^1B1 | 2 | 0.4048593 | 11.01678 | 88856.341 | 92.15 |
| ^1B1 | 3 | 0.4116664 | 11.20201 | 90350.331 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1120216 | 3.04826 | 24585.904 | 99.58 |
| ^3B1 | 2 | 0.3675245 | 10.00085 | 80662.296 | 97.40 |
| ^3B1 | 3 | 0.3956780 | 10.76695 | 86841.286 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2142960 | 5.83129 | 47032.538 | 96.00 |
| ^1B2 | 2 | 0.4048593 | 11.01678 | 88856.341 | 92.15 |
| ^1B2 | 3 | 0.4116664 | 11.20201 | 90350.331 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1120216 | 3.04826 | 24585.904 | 99.58 |
| ^3B2 | 2 | 0.3675245 | 10.00085 | 80662.296 | 97.40 |
| ^3B2 | 3 | 0.3956780 | 10.76695 | 86841.286 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2854780 | 7.76825 | 62655.180 | 90.15 |
| ^1A2 | 2 | 0.2868743 | 7.80625 | 62961.625 | 90.78 |
| ^1A2 | 3 | 0.5137782 | 13.98062 | 112761.279 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2817777 | 7.66756 | 61843.059 | 96.79 |
| ^3A2 | 2 | 0.2865051 | 7.79620 | 62880.599 | 96.55 |
| ^3A2 | 3 | 0.5144983 | 14.00021 | 112919.324 | 96.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2600071767
2 ^1A1 -124.2533834341
3 ^1A1 -124.1918010052
1 ^3A1 -124.2717493901
2 ^3A1 -124.2665322689
3 ^3A1 -124.2637080923
1 ^1B1 -124.3311888499
2 ^1B1 -124.1406255828
3 ^1B1 -124.1338184628
1 ^3B1 -124.4334632445
2 ^3B1 -124.1779603982
3 ^3B1 -124.1498068467
1 ^1B2 -124.3311888499
2 ^1B2 -124.1406255828
3 ^1B2 -124.1338184628
1 ^3B2 -124.4334632445
2 ^3B2 -124.1779603982
3 ^3B2 -124.1498068467
1 ^1A2 -124.2600068552
2 ^1A2 -124.2586105892
3 ^1A2 -124.0317066680
1 ^3A2 -124.2637071534
2 ^3A2 -124.2589797734
3 ^3A2 -124.0309865614
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.5454848651
Total CCSD energy: -124.5463035775
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3108447 | 8.45851 | 68222.528 | 91.55 |
| ^1A1 | 2 | 0.3293910 | 8.96319 | 72292.971 | 93.46 |
| ^1A1 | 3 | 0.3680771 | 10.01589 | 80783.579 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2836900 | 7.71960 | 62262.756 | 99.02 |
| ^3A1 | 2 | 0.2958489 | 8.05046 | 64931.327 | 97.61 |
| ^3A1 | 3 | 0.3059654 | 8.32574 | 67151.635 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2175875 | 5.92086 | 47754.941 | 94.18 |
| ^1B1 | 2 | 0.4143812 | 11.27589 | 90946.160 | 89.66 |
| ^1B1 | 3 | 0.4190701 | 11.40348 | 91975.254 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1188588 | 3.23431 | 26086.499 | 99.43 |
| ^3B1 | 2 | 0.3779785 | 10.28532 | 82956.684 | 97.38 |
| ^3B1 | 3 | 0.4048367 | 11.01617 | 88851.386 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2175875 | 5.92086 | 47754.941 | 94.18 |
| ^1B2 | 2 | 0.4143812 | 11.27589 | 90946.160 | 89.66 |
| ^1B2 | 3 | 0.4190701 | 11.40348 | 91975.254 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1188588 | 3.23431 | 26086.499 | 99.43 |
| ^3B2 | 2 | 0.3779785 | 10.28532 | 82956.684 | 97.38 |
| ^3B2 | 3 | 0.4048367 | 11.01617 | 88851.386 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3108457 | 8.45854 | 68222.755 | 90.31 |
| ^1A2 | 2 | 0.3140739 | 8.54639 | 68931.255 | 92.78 |
| ^1A2 | 3 | 0.4177057 | 11.36635 | 91675.811 | 15.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3059651 | 8.32573 | 67151.569 | 97.48 |
| ^3A2 | 2 | 0.3100544 | 8.43701 | 68049.074 | 96.56 |
| ^3A2 | 3 | 0.4031901 | 10.97136 | 88489.994 | 12.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2354588655
2 ^1A1 -124.2169125605
3 ^1A1 -124.1782265038
1 ^3A1 -124.2626135834
2 ^3A1 -124.2504546803
3 ^3A1 -124.2403382149
1 ^1B1 -124.3287160539
2 ^1B1 -124.1319223797
3 ^1B1 -124.1272334805
1 ^3B1 -124.4274447431
2 ^3B1 -124.1683251102
3 ^3B1 -124.1414668733
1 ^1B2 -124.3287160539
2 ^1B2 -124.1319223797
3 ^1B2 -124.1272334805
1 ^3B2 -124.4274447431
2 ^3B2 -124.1683251102
3 ^3B2 -124.1414668733
1 ^1A2 -124.2354578320
2 ^1A2 -124.2322296693
3 ^1A2 -124.1285978429
1 ^3A2 -124.2403385129
2 ^3A2 -124.2362491796
3 ^3A2 -124.1431134935
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.5463035775
Total CC3 energy: -124.5644597750
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2947991 | 8.02189 | 64700.925 | 85.60 |
| ^1A1 | 2 | 0.3086303 | 8.39826 | 67736.525 | 86.17 |
| ^1A1 | 3 | 0.3562019 | 9.69275 | 78177.273 | 86.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2785581 | 7.57995 | 61136.444 | 98.57 |
| ^3A1 | 2 | 0.2849685 | 7.75439 | 62543.345 | 95.26 |
| ^3A1 | 3 | 0.2926629 | 7.96376 | 64232.087 | 94.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2155677 | 5.86589 | 47311.632 | 92.83 |
| ^1B1 | 2 | 0.3936672 | 10.71223 | 86399.961 | 75.02 |
| ^1B1 | 3 | 0.4116703 | 11.20212 | 90351.179 | 87.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1206067 | 3.28187 | 26470.104 | 99.23 |
| ^3B1 | 2 | 0.3638822 | 9.90174 | 79862.912 | 92.44 |
| ^3B1 | 3 | 0.3991577 | 10.86163 | 87604.981 | 93.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2155677 | 5.86589 | 47311.632 | 92.83 |
| ^1B2 | 2 | 0.3936672 | 10.71223 | 86399.961 | 75.02 |
| ^1B2 | 3 | 0.4116703 | 11.20212 | 90351.179 | 87.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1206067 | 3.28187 | 26470.104 | 99.23 |
| ^3B2 | 2 | 0.3638822 | 9.90174 | 79862.912 | 92.44 |
| ^3B2 | 3 | 0.3991577 | 10.86163 | 87604.981 | 93.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2948011 | 8.02195 | 64701.371 | 83.17 |
| ^1A2 | 2 | 0.2984709 | 8.12181 | 65506.787 | 86.06 |
| ^1A2 | 3 | 0.3748616 | 10.20050 | 82272.606 | 10.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2926697 | 7.96395 | 64233.577 | 94.96 |
| ^3A2 | 2 | 0.2944590 | 8.01264 | 64626.289 | 93.11 |
| ^3A2 | 3 | 0.3468431 | 9.43808 | 76123.265 | 20.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2696606656
2 ^1A1 -124.2558294539
3 ^1A1 -124.2082579080
1 ^3A1 -124.2859016368
2 ^3A1 -124.2794913227
3 ^3A1 -124.2717968491
1 ^1B1 -124.3488921184
2 ^1B1 -124.1707925828
3 ^1B1 -124.1527895109
1 ^3B1 -124.4438531044
2 ^3B1 -124.2005775687
3 ^3B1 -124.1653021081
1 ^1B2 -124.3488921184
2 ^1B2 -124.1707925828
3 ^1B2 -124.1527895109
1 ^3B2 -124.4438531044
2 ^3B2 -124.2005775687
3 ^3B2 -124.1653021081
1 ^1A2 -124.2696586340
2 ^1A2 -124.2659888881
3 ^1A2 -124.1895981981
1 ^3A2 -124.2717900601
2 ^3A2 -124.2700007333
3 ^3A2 -124.2176166569
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 103311.252 26048.711
Date and time (Linux) : Wed Jan 22 17:10:08 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 hours 41 minutes 59 seconds
Total wall time used in DALTON: 7 hours 14 minutes 11 seconds
Date and time (Linux) : Wed Jan 22 17:10:08 2020
Host name : nazare070.cluster
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