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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) : Thu Jan 23 07:30:58 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.26969689 Isotope 1
3 : 0.00000000 0.00000000 -0.73030311 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7303031074
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.434813 0.000000 1.000000 0.000000
IC 1.434813 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 352226.39 MHz ( 11.749008 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li 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 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li 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 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li 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 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li 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 0.23636271 0.60077405 2.00396652
Time used in DERHAM is 0.11 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 4.04 seconds
Total CPU time used in HERMIT: 4.33 seconds
Total wall time used in HERMIT: 1.09 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
-26.412946 -3.312766 -1.172966 -0.311519 -0.173064
-0.105938
Huckel EWMO eigenvalues for symmetry : 2
-0.749063 -0.110937
Huckel EWMO eigenvalues for symmetry : 3
-0.749063 -0.110937
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:00 2020
Host name : nazare013.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 12
@ 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 6 | 4 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 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -101.580985671 8.77D+00 -1.02D+02 4 1 1 0
Virial theorem: -V/T = 1.867933
@ MULPOP Li 0.99; F -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.657283444 2.32D+00 -2.08D+00 4 1 1 0
Virial theorem: -V/T = 1.964468
@ MULPOP Li -1.30; F 1.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.015201469 7.60D-01 -3.58D-01 4 1 1 0
Virial theorem: -V/T = 1.941962
@ MULPOP Li -1.96; F 1.96;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.103047482 3.53D-01 -8.78D-02 4 1 1 0
Virial theorem: -V/T = 1.948970
@ MULPOP Li -2.01; F 2.01;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.136304336 1.62D-01 -3.33D-02 4 1 1 0
Virial theorem: -V/T = 1.946272
@ MULPOP Li -1.97; F 1.97;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -104.144418145 4.39D-02 -8.11D-03 4 1 1 0
Virial theorem: -V/T = 1.946283
@ MULPOP Li -2.01; F 2.01;
-----------------------------------------------------------------------------
@ 7 -104.145089515 1.17D-02 -6.71D-04 4 1 1 0
Virial theorem: -V/T = 1.946373
@ MULPOP Li -2.03; F 2.03;
-----------------------------------------------------------------------------
@ 8 -104.145141392 3.98D-03 -5.19D-05 4 1 1 0
Virial theorem: -V/T = 1.946225
@ MULPOP Li -2.04; F 2.04;
-----------------------------------------------------------------------------
@ 9 -104.145145219 6.71D-04 -3.83D-06 4 1 1 0
Virial theorem: -V/T = 1.946256
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 10 -104.145145312 1.00D-04 -9.31D-08 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 11 -104.145145315 2.64D-05 -2.52D-09 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 12 -104.145145315 8.02D-06 -1.20D-10 4 1 1 0
Virial theorem: -V/T = 1.946247
@ MULPOP Li -2.05; F 2.05;
-----------------------------------------------------------------------------
@ 13 -104.145145315 9.03D-07 -1.01D-11 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.145145314813 9.03D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.00974734 -4.23142547 -1.71481085 -0.24992307 0.01094450
0.04771145 0.08285637 0.14939067 0.16862541 0.17536519
0.26396634 0.34401631 0.39388375 0.43378646 0.47266791
0.49762634 0.58435787 0.66455808 0.80101663 0.91307507
0.93632939 1.14403125 1.16261981 1.23220469
2 B1 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173
0.42003209 0.48642233 0.49401797 0.64667752 0.89370902
1.06761751 1.21173350 1.24574847 1.32730931 1.32911006
1.69060468 2.21757934 2.43325522 3.65999025 4.26063327
4.43973725
3 B2 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173
0.42003209 0.48642233 0.49401797 0.64667752 0.89370902
1.06761751 1.21173350 1.24574847 1.32730931 1.32911006
1.69060468 2.21757934 2.43325522 3.65999025 4.26063327
4.43973725
4 A2 0.16862541 0.43378646 0.49762634 0.91307507 1.14403125
1.24180667 1.32335700 1.77964671 2.53722789 4.51608097
5.78817342 11.07630384 11.42342336 14.47139574 15.03132197
31.31374507
E(LUMO) : 0.01094450 au (symmetry 1)
- E(HOMO) : -0.24992307 au (symmetry 1)
------------------------------------------
gap : 0.26086757 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.668 0.937
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.145145314813
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -131.145145314813
@ Final gradient norm: 0.000000902668
Date and time (Linux) : Thu Jan 23 07:31:01 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0171 -1.3687 0.0598 -0.0168 -0.0092 0.1300 0.1305
2 Li :s 0.0354 -0.6716 -0.3896 0.0593 -0.0684 0.2285 0.3118
3 Li :s -0.0144 -1.5725 0.2981 0.1346 12.4149 27.4080 21.2661
4 Li :s -0.0085 -1.5594 0.2868 0.2553 -27.3956 -50.3987 -55.2320
5 Li :s 0.0002 0.0502 -0.0095 0.0834 3.2748 5.4437 4.1548
6 Li :pz -0.0135 -0.3479 0.0032 -0.3534 0.0506 0.0221 -0.1612
7 Li :pz 0.0003 0.0230 -0.0469 -0.0255 -1.4622 1.4249 -6.3148
8 Li :pz 0.0000 0.0004 0.0014 -0.0164 -0.3024 0.5621 -2.6054
9 Li :pz -0.0000 -0.0002 -0.0003 0.0022 0.8369 -0.9061 1.4529
10 Li :dxx 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355
11 Li :dyy 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355
12 Li :dzz -0.0026 0.0640 -0.0158 -0.0155 0.0048 0.1646 -0.3508
13 Li :dxx 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663
14 Li :dyy 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663
15 Li :dzz 0.0034 0.4414 -0.0966 0.0656 0.4114 0.5136 2.3396
16 Li :dxx 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644
17 Li :dyy 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644
18 Li :dzz 0.0014 0.2388 -0.0438 0.0149 3.1809 5.4796 6.2847
19 Li :fxxz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379
20 Li :fyyz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379
21 Li :fzzz -0.0012 -0.0231 -0.0021 -0.0169 0.0890 0.0286 0.2446
22 Li :fxxz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770
23 Li :fyyz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770
24 Li :fzzz -0.0001 -0.0010 0.0010 -0.0025 0.1601 -0.1363 0.6513
25 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008
26 Li :g500 -0.0001 -0.0074 0.0029 0.0025 -0.0230 -0.0068 0.0016
27 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812
28 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008
29 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812
30 Li :g500 -0.0003 -0.0119 0.0011 -0.0029 0.0056 0.0157 -0.0942
31 F :s -1.0018 0.0142 -0.0002 -0.0049 0.0021 -0.0012 0.0074
32 F :s -0.0116 -0.5092 -0.8449 -0.2915 0.0001 0.0603 0.0813
33 F :s -0.0006 -0.0165 -0.0110 -0.0199 -0.0127 0.0483 -0.0708
34 F :s 0.0178 0.5305 -0.0770 0.0807 0.2256 0.0836 0.6110
35 F :s 0.0167 0.6020 -0.3018 0.3333 0.9185 -0.7606 5.5336
36 F :pz 0.0340 0.4622 -0.5629 0.1940 -0.0832 -0.0309 0.0917
37 F :pz -0.0189 -0.0069 -0.0083 0.0268 0.0249 0.0666 0.1063
38 F :pz -0.0229 -0.5043 0.2807 -0.1880 -0.1012 -0.3394 -0.5889
39 F :pz -0.0027 -0.0914 0.2461 -0.0923 -0.1210 -0.8902 0.0554
43 F :dxx -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044
44 F :dyy -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044
45 F :dzz 0.0041 -0.0646 0.0085 -0.0233 0.0068 0.0111 -0.0009
46 F :dxx 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077
47 F :dyy 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077
48 F :dzz 0.0021 0.0722 -0.0074 0.0256 0.0194 0.0630 0.0208
52 F :fxxz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410
53 F :fyyz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410
54 F :fzzz 0.0001 0.0177 -0.0138 0.0096 0.0083 0.0253 0.0385
Orbital 8 9 10 11 12 13 14
1 Li :s -0.1311 -0.0000 -0.4231 -0.1466 -0.0149 -0.4864 -0.0000
2 Li :s -0.2783 -0.0000 -0.7771 -0.1875 0.3648 -0.7115 -0.0000
3 Li :s 44.2158 0.0000 -37.0740 -30.1616 23.1960 -54.5318 0.0000
4 Li :s -80.8141 0.0000 65.6183 98.3701 -26.6523 100.4632 0.0000
5 Li :s 5.5768 -0.0000 -4.3637 -4.7781 1.5029 -4.8125 -0.0000
6 Li :pz -0.2152 0.0000 0.1212 0.0403 0.4558 0.0995 0.0000
7 Li :pz 1.8050 -0.0000 -2.6814 15.9483 7.3991 -12.6286 -0.0000
8 Li :pz 0.9370 0.0000 -1.3579 3.6193 1.4289 -2.0837 0.0000
9 Li :pz -0.4183 -0.0000 0.5340 -1.0094 -0.3641 0.5241 -0.0000
10 Li :dxx -0.0317 0.3891 -0.1312 -0.7023 -0.4789 -0.4380 0.7585
11 Li :dyy -0.0317 -0.3891 -0.1312 -0.7023 -0.4789 -0.4380 -0.7585
12 Li :dzz 0.6925 -0.0000 -0.0029 0.6266 1.2699 -1.7662 -0.0000
13 Li :dxx 1.2284 -1.7793 0.3083 -3.8624 0.2841 0.8518 -3.5187
14 Li :dyy 1.2284 1.7793 0.3083 -3.8624 0.2841 0.8518 3.5187
15 Li :dzz -0.7674 -0.0000 -1.8756 -4.8664 -4.6817 -0.4852 -0.0000
16 Li :dxx 9.0222 0.8884 -7.9544 -12.6027 2.6925 -12.7858 0.7972
17 Li :dyy 9.0222 -0.8884 -7.9544 -12.6027 2.6925 -12.7858 -0.7972
18 Li :dzz 10.0013 -0.0000 -6.9063 -12.5708 3.9139 -12.3794 -0.0000
19 Li :fxxz 0.0116 -0.0229 0.1586 -0.9086 -0.3479 0.3957 0.0842
20 Li :fyyz 0.0116 0.0229 0.1586 -0.9086 -0.3479 0.3957 -0.0842
21 Li :fzzz 0.1224 0.0000 0.0157 -0.6570 -0.1193 -0.1149 0.0000
22 Li :fxxz -0.2768 0.0548 0.2505 -1.7238 -0.7102 1.5103 -0.3047
23 Li :fyyz -0.2768 -0.0548 0.2505 -1.7238 -0.7102 1.5103 0.3047
24 Li :fzzz -0.1375 0.0000 0.2957 -1.7321 -0.8502 1.0329 0.0000
25 Li :g500 -0.0489 0.1375 -0.0489 -0.0223 -0.1010 -0.1056 0.2603
26 Li :g500 -0.0978 0.0000 -0.0978 -0.0446 -0.2021 -0.2111 0.0000
27 Li :g500 0.1059 0.1370 0.0477 0.1010 0.2355 -0.3016 0.2523
28 Li :g500 -0.0489 -0.1375 -0.0489 -0.0223 -0.1010 -0.1056 -0.2603
29 Li :g500 0.1059 -0.1370 0.0477 0.1010 0.2355 -0.3016 -0.2523
30 Li :g500 0.1850 -0.0000 0.0796 0.1489 0.3578 -0.3068 -0.0000
31 F :s -0.0026 0.0000 0.0078 -0.0171 0.0072 0.0140 -0.0000
32 F :s -0.1359 -0.0000 0.0994 -0.0102 0.2298 -0.1131 -0.0000
33 F :s 0.0396 0.0000 -0.0876 0.1847 -0.0073 -0.3299 0.0000
34 F :s 0.5842 0.0000 0.1010 -1.4340 -0.3074 -0.6091 0.0000
35 F :s -1.7403 -0.0000 0.7745 -13.3209 -5.4855 7.3678 -0.0000
36 F :pz 0.1304 0.0000 0.0445 0.2462 -0.3643 -0.0131 0.0000
37 F :pz 0.0840 -0.0000 -0.1576 -0.2018 0.0313 -0.2123 -0.0000
38 F :pz -0.3930 0.0000 0.8526 1.0434 -0.1117 1.1853 0.0000
39 F :pz -1.8561 0.0000 1.2559 -0.0007 -1.5304 7.2965 0.0000
43 F :dxx 0.0039 0.0031 -0.0071 0.0206 0.0066 -0.0171 -0.0053
44 F :dyy 0.0039 -0.0031 -0.0071 0.0206 0.0066 -0.0171 0.0053
45 F :dzz -0.0005 0.0000 -0.0117 -0.0189 -0.0104 -0.0597 0.0000
46 F :dxx 0.1255 0.0194 -0.0295 -0.0284 0.0102 -0.2827 -0.0437
47 F :dyy 0.1255 -0.0194 -0.0295 -0.0284 0.0102 -0.2827 0.0437
48 F :dzz 0.1498 0.0000 -0.1080 -0.0337 -0.0656 -0.4725 0.0000
52 F :fxxz 0.0307 -0.0017 -0.0675 -0.0731 0.0127 -0.0874 0.0033
53 F :fyyz 0.0307 0.0017 -0.0675 -0.0731 0.0127 -0.0874 -0.0033
54 F :fzzz 0.0302 -0.0000 -0.0586 -0.0689 0.0205 -0.0702 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613
2 Li :px 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996
3 Li :px 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316
4 Li :px -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887
5 Li :dxz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817
6 Li :dxz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819
7 Li :dxz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137
8 Li :fxxx -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
9 Li :fxyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
10 Li :fxzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419
11 Li :fxxx -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
12 Li :fxyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
13 Li :fxzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880
14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045
17 F :px -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126
18 F :px -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874
19 F :px 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662
20 F :px 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736
22 F :dxz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002
23 F :dxz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720
27 F :fxxx -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
28 F :fxyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
29 F :fxzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004
Orbital 8 9 10 11
1 Li :px -0.0000 -0.2934 -0.4273 -0.3047
2 Li :px -0.0000 -37.3198 25.5966 -17.7327
3 Li :px -0.0000 -3.4846 1.5869 -0.2320
4 Li :px 0.0000 0.7482 -0.3134 0.0009
5 Li :dxz -0.0000 -3.7339 5.6868 -1.8176
6 Li :dxz 0.0000 -2.2924 -10.4995 0.8346
7 Li :dxz 0.0000 0.5088 1.3324 -0.0376
8 Li :fxxx 0.0808 1.3051 -0.9163 0.3457
9 Li :fxyy -0.2425 1.3051 -0.9163 0.3457
10 Li :fxzz -0.0000 -0.1274 0.3425 0.5686
11 Li :fxxx -0.2621 3.5011 -2.2023 1.4537
12 Li :fxyy 0.7864 3.5011 -2.2023 1.4537
13 Li :fxzz 0.0000 3.0760 -2.0734 0.5483
14 Li :g500 -0.0073 -0.3281 1.3005 -0.5969
15 Li :g500 0.0220 -0.3281 1.3005 -0.5969
16 Li :g500 -0.0000 -0.5558 1.4925 -0.3232
17 F :px -0.0000 0.4810 -0.0827 -0.2317
18 F :px -0.0000 -0.6072 0.3849 0.7511
19 F :px 0.0000 2.8227 -1.7876 -3.1982
20 F :px 0.0000 18.3160 -12.9891 11.8385
21 F :dxz -0.0000 0.0045 0.0115 0.0151
22 F :dxz -0.0000 -0.0185 0.0345 -0.0007
23 F :dxz 0.0000 -0.3196 0.2433 -0.4002
24 F :fxxx 0.0006 0.0006 0.0017 0.0107
25 F :fxyy -0.0017 0.0006 0.0017 0.0107
27 F :fxxx -0.0036 -0.1899 0.1332 0.3159
28 F :fxyy 0.0109 -0.1899 0.1332 0.3159
29 F :fxzz 0.0000 -0.1826 0.1242 0.3428
30 F :g500 0.0002 0.0048 0.0004 0.0102
31 F :g500 -0.0006 0.0048 0.0004 0.0102
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613
2 Li :py 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996
3 Li :py 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316
4 Li :py -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887
5 Li :dyz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817
6 Li :dyz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819
7 Li :dyz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137
8 Li :fxxy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
9 Li :fyyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329
10 Li :fyzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419
11 Li :fxxy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
12 Li :fyyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481
13 Li :fyzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880
14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447
16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045
17 F :py -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126
18 F :py -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874
19 F :py 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662
20 F :py 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736
22 F :dyz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002
23 F :dyz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720
27 F :fxxy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
28 F :fyyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888
29 F :fyzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004
Orbital 8 9 10 11
1 Li :py -0.0000 -0.2934 0.4273 -0.3047
2 Li :py -0.0000 -37.3198 -25.5966 -17.7327
3 Li :py -0.0000 -3.4846 -1.5869 -0.2320
4 Li :py 0.0000 0.7482 0.3134 0.0009
5 Li :dyz -0.0000 -3.7339 -5.6868 -1.8176
6 Li :dyz 0.0000 -2.2924 10.4995 0.8346
7 Li :dyz 0.0000 0.5088 -1.3324 -0.0376
8 Li :fxxy -0.2425 1.3051 0.9163 0.3457
9 Li :fyyy 0.0808 1.3051 0.9163 0.3457
10 Li :fyzz -0.0000 -0.1274 -0.3425 0.5686
11 Li :fxxy 0.7864 3.5011 2.2023 1.4537
12 Li :fyyy -0.2621 3.5011 2.2023 1.4537
13 Li :fyzz 0.0000 3.0760 2.0734 0.5483
14 Li :g500 0.0220 -0.3281 -1.3005 -0.5969
15 Li :g500 -0.0073 -0.3281 -1.3005 -0.5969
16 Li :g500 -0.0000 -0.5558 -1.4925 -0.3232
17 F :py -0.0000 0.4810 0.0827 -0.2317
18 F :py 0.0000 -0.6072 -0.3849 0.7511
19 F :py 0.0000 2.8227 1.7876 -3.1982
20 F :py 0.0000 18.3160 12.9891 11.8385
21 F :dyz -0.0000 0.0045 -0.0115 0.0151
22 F :dyz -0.0000 -0.0185 -0.0345 -0.0007
23 F :dyz 0.0000 -0.3196 -0.2433 -0.4002
24 F :fxxy -0.0017 0.0006 -0.0017 0.0107
25 F :fyyy 0.0006 0.0006 -0.0017 0.0107
27 F :fxxy 0.0109 -0.1899 -0.1332 0.3159
28 F :fyyy -0.0036 -0.1899 -0.1332 0.3159
29 F :fyzz 0.0000 -0.1826 -0.1242 0.3428
30 F :g500 -0.0006 0.0048 -0.0004 0.0102
31 F :g500 0.0002 0.0048 -0.0004 0.0102
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7782 -1.5171 0.7132 -2.9656 -0.3155 0.0000 0.3761
2 Li :dxy -3.5586 7.0373 -4.2460 10.8741 2.9466 -0.0000 -2.1761
3 Li :dxy 1.7768 -1.5945 0.8040 -1.4350 -0.3107 0.0000 0.2284
4 Li :fxyz -0.0458 -0.1683 -0.5161 -0.3021 1.1965 0.0000 -1.3009
5 Li :fxyz 0.1096 0.6093 1.2010 0.2259 -0.7412 -0.0000 0.7947
6 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 -0.2887 0.1593
7 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 0.2887 0.1593
8 Li :g500 0.2741 -0.5046 0.3289 -1.0308 0.2618 0.0000 0.6081
9 F :dxy 0.0001 0.0039 -0.0057 -0.0106 0.0170 -0.0000 -0.0092
10 F :dxy 0.0063 0.0105 0.0154 -0.0269 -0.0307 0.0000 0.0040
11 F :dxy 0.0388 0.0874 0.1791 -0.0947 -0.4646 -0.0000 0.1196
13 F :fxyz -0.0033 -0.0065 -0.0032 0.0225 0.0085 -0.0000 -0.0258
14 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 0.0002 -0.0053
15 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 -0.0002 -0.0053
16 F :g500 -0.0007 0.0011 -0.0063 -0.0047 0.0140 -0.0000 -0.0053
Orbital 8 9 10
1 Li :dxy -1.2984 1.5617 -0.0001
2 Li :dxy 10.2147 4.2493 -3.6748
3 Li :dxy -1.0124 -0.3503 0.3439
4 Li :fxyz -0.3500 1.4734 0.1169
5 Li :fxyz 0.1863 -0.6229 -0.0418
6 Li :g500 -1.1018 -0.5658 0.4045
7 Li :g500 -1.1018 -0.5658 0.4045
8 Li :g500 -1.1361 -0.2956 0.5249
9 F :dxy 0.0213 0.0038 0.0700
10 F :dxy 0.0455 -0.2131 -0.0075
11 F :dxy 0.2768 -2.3853 0.0228
12 F :fxyz -0.0090 0.0012 0.0666
13 F :fxyz -0.0152 -0.0059 -1.0979
14 F :g500 0.0012 0.0350 0.0398
15 F :g500 0.0012 0.0350 0.0398
16 F :g500 0.0090 0.0315 0.0670
Total CPU time used in SIRIUS : 2.85 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Thu Jan 23 07:31:01 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -104.4884167526687833
Iter. 1: Coupled cluster CC2 energy : -104.4883599194361210
Iter. 2: Coupled cluster CC2 energy : -104.4907374234558830
Iter. 3: Coupled cluster CC2 energy : -104.4911695584338105
Iter. 4: Coupled cluster CC2 energy : -104.4910997008356333
Iter. 5: Coupled cluster CC2 energy : -104.4911208632452144
Iter. 6: Coupled cluster CC2 energy : -104.4911454619299320
Iter. 7: Coupled cluster CC2 energy : -104.4911434752989265
Iter. 8: Coupled cluster CC2 energy : -104.4911433856743628
Iter. 9: Coupled cluster CC2 energy : -104.4911434940684529
Iter. 10: Coupled cluster CC2 energy : -104.4911433785464538
Iter. 11: Coupled cluster CC2 energy : -104.4911433642354694
Iter. 12: Coupled cluster CC2 energy : -104.4911433528130686
Iter. 13: Coupled cluster CC2 energy : -104.4911433540826664
CC2 energy converged to within 0.10D-07 is -104.491143354083
Final 2-norm of the CC vector function: 5.23215288D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total MP2 energy: -104.4884167527
Total CC2 energy: -104.4911433541
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1329373204 3.6174085026
2 0.1928811182 5.2485622155
3 0.2178861128 5.9289827305
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.358206033632797
@@ 1 2 -104.298262235835708
@@ 1 3 -104.273257241242035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3043 %
Double Excitation Contribution : 4.6957 %
||T1||/||T2|| : 4.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.853281 |
| 1 1 | 3 4 | 171 | | -0.407382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098681 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.125510 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.063459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1022 %
Double Excitation Contribution : 3.8978 %
||T1||/||T2|| : 4.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.311774 |
| 1 1 | 2 4 | 170 | | 0.878200 |
| 1 1 | 4 4 | 172 | | -0.236779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.093417 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.043562 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.046410 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.059555 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.081002 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.059039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3741 %
Double Excitation Contribution : 3.6259 %
||T1||/||T2|| : 5.1555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.340418 |
| 1 1 | 2 4 | 170 | | -0.305993 |
| 1 1 | 3 4 | 171 | | 0.729233 |
| 1 1 | 4 4 | 172 | | -0.317139 |
| 1 1 | 6 4 | 174 | | -0.256946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.042084 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.059731 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.070688 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.039755 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.073194 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.069377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038084
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1060658376 2.8861982581
2 0.1650152090 4.4902922538
3 0.2033774586 5.5341821669
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.385077516495983
@@ 1 2 -104.326128145037686
@@ 1 3 -104.287765895436223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5869 %
Double Excitation Contribution (+/-): 0.0422 % / 0.3708 %
||T1||/||T2|| : 15.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.796377 |
| 1 1 | 3 4 | 171 | | -0.493426 |
| 1 1 | 7 4 | 175 | | -0.225114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.013120 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014223 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.026271 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024221 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.016050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.012854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0535 % / 0.5725 %
||T1||/||T2|| : 12.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.690590 |
| 1 1 | 4 4 | 172 | | -0.565384 |
| 1 1 | 8 4 | 176 | | 0.337094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.030877 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.024454 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.022090 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.022012 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.020116 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.017063 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.017732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2228 %
Double Excitation Contribution (+/-): 0.0468 % / 0.7304 %
||T1||/||T2|| : 11.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.393695 |
| 1 1 | 2 4 | 170 | | 0.518521 |
| 1 1 | 3 4 | 171 | | 0.241874 |
| 1 1 | 4 4 | 172 | | 0.374986 |
| 1 1 | 6 4 | 174 | | 0.470614 |
| 1 1 | 8 4 | 176 | | -0.298043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.035376 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.033462 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022290 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.022754 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.028640 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.017857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017632
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524675972 4.1488543681
2 0.2279523600 6.2028992488
3 0.2567230287 6.9857889695
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.338675756840502
@@ 2 2 -104.263190994109308
@@ 2 3 -104.234420325381279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8361 %
Double Excitation Contribution : 5.1639 %
||T1||/||T2|| : 4.2855
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 | | 0.852735 |
| 2 1 | 2 4 | 95 | | -0.462957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096832 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076481 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.086387 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063693 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.052054 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.045946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3882 %
Double Excitation Contribution : 4.6118 %
||T1||/||T2|| : 4.5479
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 | | 0.466876 |
| 2 1 | 2 4 | 95 | | 0.819274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.056410 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.048194 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.050155 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.083829 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082324 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.070203 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.067194 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.046002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8738 %
Double Excitation Contribution : 4.1262 %
||T1||/||T2|| : 4.8203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.954393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.054343 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061322 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.052565 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.072439 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.058275 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241816476 3.3791545254
2 0.2150608227 5.8521026760
3 0.2398383639 6.5263338689
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.366961706456379
@@ 2 2 -104.276082531345835
@@ 2 3 -104.251304990162382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5219 %
Double Excitation Contribution (+/-): 0.0301 % / 0.4480 %
||T1||/||T2|| : 14.4274
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 | | 0.730573 |
| 2 1 | 2 4 | 95 | | -0.599345 |
| 2 1 | 4 4 | 97 | | 0.233584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.026448 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.023010 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.021818 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020884 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014097 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.013925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.0273 % / 0.9232 %
||T1||/||T2|| : 10.2083
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 | | 0.663067 |
| 2 1 | 2 4 | 95 | | 0.592576 |
| 2 1 | 3 4 | 96 | | 0.322272 |
| 2 1 | 4 4 | 97 | | -0.281904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.036977 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.033073 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.036092 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028652 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.020611 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.029859 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.022040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2738 %
Double Excitation Contribution (+/-): 0.0356 % / 0.6905 %
||T1||/||T2|| : 11.6924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.424258 |
| 2 1 | 3 4 | 96 | | 0.871569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.019960 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.019601 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017208 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.033507 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.028995 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.027265 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.025168 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.017241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524675972 4.1488543681
2 0.2279523600 6.2028992488
3 0.2567230287 6.9857889695
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.338675756840516
@@ 3 2 -104.263190994109038
@@ 3 3 -104.234420325381208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8361 %
Double Excitation Contribution : 5.1639 %
||T1||/||T2|| : 4.2855
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 | | 0.852735 |
| 3 1 | 2 4 | 95 | | -0.462957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096832 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076481 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.086387 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063693 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.052054 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.045946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3882 %
Double Excitation Contribution : 4.6118 %
||T1||/||T2|| : 4.5479
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 | | 0.466876 |
| 3 1 | 2 4 | 95 | | 0.819274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.056410 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.048194 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.050155 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.083829 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082324 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.070203 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.067194 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.046002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8738 %
Double Excitation Contribution : 4.1262 %
||T1||/||T2|| : 4.8203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.954393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.054343 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061322 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.052565 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.072439 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.058275 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.044383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241816476 3.3791545254
2 0.2150608227 5.8521026760
3 0.2398383639 6.5263338689
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.366961706456379
@@ 3 2 -104.276082531345679
@@ 3 3 -104.251304990162339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5219 %
Double Excitation Contribution (+/-): 0.0301 % / 0.4480 %
||T1||/||T2|| : 14.4274
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 | | 0.730573 |
| 3 1 | 2 4 | 95 | | -0.599345 |
| 3 1 | 4 4 | 97 | | 0.233584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.026448 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.023010 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.021818 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020884 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014097 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.013925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.0273 % / 0.9232 %
||T1||/||T2|| : 10.2083
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 | | 0.663067 |
| 3 1 | 2 4 | 95 | | 0.592576 |
| 3 1 | 3 4 | 96 | | 0.322272 |
| 3 1 | 4 4 | 97 | | -0.281904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.036977 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.033073 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.036092 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028652 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.020611 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.029859 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.022040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2738 %
Double Excitation Contribution (+/-): 0.0356 % / 0.6905 %
||T1||/||T2|| : 11.6924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.424258 |
| 3 1 | 3 4 | 96 | | 0.871569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.019960 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.019601 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017208 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.033507 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.028995 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.027265 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.025168 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.017241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497475880 6.7959775737
2 0.4727656129 12.8646067340
3 0.5301136450 14.4251260700
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.241395766042501
@@ 4 2 -104.018377741177133
@@ 4 3 -103.961029709047295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9081 %
Double Excitation Contribution : 5.0919 %
||T1||/||T2|| : 4.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.961783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.047529 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.047529 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.057455 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.084402 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.071749 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.090914 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.066599 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.048384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6232 %
Double Excitation Contribution : 5.3768 %
||T1||/||T2|| : 4.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.951815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.062333 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.056059 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.056060 |
| 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.048599 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.066779 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.065313 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.059372 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.064487 |
| 3 1 2 1 | 14 1 1 3 | 78 113 | 52606 | 0.047181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6885 %
Double Excitation Contribution : 7.3115 %
||T1||/||T2|| : 3.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | 0.955727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 4 4 | 96 94 | 18324 | -0.065536 |
| 3 2 1 1 | 3 2 4 4 | 96 95 | 18520 | 0.075416 |
| 3 2 1 1 | 1 3 4 4 | 94 96 | 18714 | -0.065533 |
| 3 2 1 1 | 2 3 4 4 | 95 96 | 18715 | 0.075416 |
| 3 2 1 1 | 3 3 4 4 | 96 96 | 18716 | 0.055004 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.091306 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.065564 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.059203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468594133 6.7173863407
2 0.4690047771 12.7622691865
3 0.5291771828 14.3996436370
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.244283940798312
@@ 4 2 -104.022138576964522
@@ 4 3 -103.961966171256520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.0308 % / 0.6416 %
||T1||/||T2|| : 12.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.978143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.036189 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.031128 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.032282 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.029298 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.021463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.0401 % / 0.6852 %
||T1||/||T2|| : 11.6989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.961047 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.031632 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.028110 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.027931 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.025227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3026 %
Double Excitation Contribution (+/-): 0.0275 % / 0.6699 %
||T1||/||T2|| : 11.9326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | 0.978116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.023804 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.017214 |
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | 0.025681 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.022329 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.026638 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.022626 |
| 2 1 3 1 | 17 3 1 3 | 112 115 | (-) 52892 | 0.017932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016702
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -104.4911433540826664
Iter. 1: Coupled cluster CCSD energy : -104.5007135163956207
Iter. 2: Coupled cluster CCSD energy : -104.5052540415320124
Iter. 3: Coupled cluster CCSD energy : -104.5051855987516802
Iter. 4: Coupled cluster CCSD energy : -104.5050068091100144
Iter. 5: Coupled cluster CCSD energy : -104.5050177300106782
Iter. 6: Coupled cluster CCSD energy : -104.5050206960791002
Iter. 7: Coupled cluster CCSD energy : -104.5050182410638939
Iter. 8: Coupled cluster CCSD energy : -104.5050174792997666
Iter. 9: Coupled cluster CCSD energy : -104.5050175614269534
Iter. 10: Coupled cluster CCSD energy : -104.5050174017432880
Iter. 11: Coupled cluster CCSD energy : -104.5050173729309080
Iter. 12: Coupled cluster CCSD energy : -104.5050173701688294
CCSD energy converged to within 0.10D-07 is -104.505017370169
Final 2-norm of the CC vector function: 3.89099376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.4911433541
Total CCSD energy: -104.5050173702
+--------------------------------------------+
! 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: 87940
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 0.1295579284 3.5254505665
2 0.1891953301 5.1482668174
3 0.2153956593 5.8612140422
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.375459441790625
@@ 1 2 -104.315822040095298
@@ 1 3 -104.289621710873320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3627 %
Double Excitation Contribution : 8.6373 %
||T1||/||T2|| : 3.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.837855 |
| 1 1 | 3 4 | 171 | | -0.400066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.112283 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.158477 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.093197 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.109508 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.068601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.273619 |
| 1 1 | 2 4 | 170 | | 0.871868 |
| 1 1 | 4 4 | 172 | | -0.223299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.117948 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.063519 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.087420 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.129259 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.100947 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.089677 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.059123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8916 %
Double Excitation Contribution : 7.1084 %
||T1||/||T2|| : 3.6149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.345995 |
| 1 1 | 2 4 | 170 | | -0.256131 |
| 1 1 | 3 4 | 171 | | 0.733424 |
| 1 1 | 4 4 | 172 | | -0.308027 |
| 1 1 | 6 4 | 174 | | -0.242162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.061133 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.094084 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.063619 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.054719 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.091231 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.059172 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.107351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.053323
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.1063795359 2.8947344246
2 0.1633566169 4.4451596645
3 0.2011820281 5.4744414628
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.398637834225056
@@ 1 2 -104.341660753312240
@@ 1 3 -104.303835342066691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.0394 % / 0.8583 %
||T1||/||T2|| : 10.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.804487 |
| 1 1 | 3 4 | 171 | | -0.491801 |
| 1 1 | 7 4 | 175 | | -0.215812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.019677 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.042620 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.036638 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.033483 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019946 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5818 %
Double Excitation Contribution (+/-): 0.0458 % / 1.3725 %
||T1||/||T2|| : 8.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.703014 |
| 1 1 | 4 4 | 172 | | -0.564690 |
| 1 1 | 8 4 | 176 | | 0.327442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042357 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.037889 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.035197 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.035929 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.035799 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.035350 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.029818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3089 %
Double Excitation Contribution (+/-): 0.0420 % / 1.6491 %
||T1||/||T2|| : 7.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.379425 |
| 1 1 | 2 4 | 170 | | 0.500475 |
| 1 1 | 3 4 | 171 | | 0.249648 |
| 1 1 | 4 4 | 172 | | 0.393916 |
| 1 1 | 6 4 | 174 | | 0.469380 |
| 1 1 | 8 4 | 176 | | -0.300598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040558 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.050281 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.036136 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.033795 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.031273 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041911 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.030593 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.027121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198302
Printed all double excitations greater than 0.026008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.1472829538 4.0077730431
2 0.2243747225 6.1055467817
3 0.2526246670 6.8742668737
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.357734416380922
@@ 2 2 -104.280642647640718
@@ 2 3 -104.252392703202645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8842 %
Double Excitation Contribution : 10.1158 %
||T1||/||T2|| : 2.9809
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 | | 0.824979 |
| 2 1 | 2 4 | 95 | | -0.459304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.114442 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.101899 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.126481 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105438 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.093179 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.072537 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.063908 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.075883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1505 %
Double Excitation Contribution : 8.8495 %
||T1||/||T2|| : 3.2094
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 | | 0.467343 |
| 2 1 | 2 4 | 95 | | 0.796082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.070167 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.105099 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.105695 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.110395 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.103393 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.089056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6881 %
Double Excitation Contribution : 8.3119 %
||T1||/||T2|| : 3.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.936060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078696 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.060651 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.071697 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.126926 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.096986 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.098630 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.062598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.1226503637 3.3374861701
2 0.2121408940 5.7726473722
3 0.2354179966 6.4060495549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.382367006468243
@@ 2 2 -104.292876476207482
@@ 2 3 -104.269599373587795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7572 %
Double Excitation Contribution (+/-): 0.0264 % / 1.2164 %
||T1||/||T2|| : 8.9143
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 | | 0.735625 |
| 2 1 | 2 4 | 95 | | -0.593256 |
| 2 1 | 4 4 | 97 | | 0.225440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038703 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035665 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.039494 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.036972 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.031084 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.025807 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.024382 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.023521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0203 %
Double Excitation Contribution (+/-): 0.0186 % / 1.9611 %
||T1||/||T2|| : 7.0365
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 | | 0.641863 |
| 2 1 | 2 4 | 95 | | 0.604911 |
| 2 1 | 3 4 | 96 | | 0.322214 |
| 2 1 | 4 4 | 97 | | -0.286954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042287 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041644 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.054558 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.047080 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.044495 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036407 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0982 %
Double Excitation Contribution (+/-): 0.0277 % / 1.8741 %
||T1||/||T2|| : 7.1820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.409299 |
| 2 1 | 3 4 | 96 | | 0.872522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.032596 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027919 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054598 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.049507 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050003 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.046322 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.038641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027581
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.1472829538 4.0077730431
2 0.2243747225 6.1055467817
3 0.2526246670 6.8742668737
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.357734416380936
@@ 3 2 -104.280642647640747
@@ 3 3 -104.252392703202645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8842 %
Double Excitation Contribution : 10.1158 %
||T1||/||T2|| : 2.9809
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 | | 0.824979 |
| 3 1 | 2 4 | 95 | | -0.459304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.114442 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.101899 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.126481 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105438 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.093179 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.072537 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.063908 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.075883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.189615
Printed all double excitations greater than 0.063611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1505 %
Double Excitation Contribution : 8.8495 %
||T1||/||T2|| : 3.2094
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 | | 0.467343 |
| 3 1 | 2 4 | 95 | | 0.796082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.070167 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.105099 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.105695 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.110395 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.103393 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.089056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6881 %
Double Excitation Contribution : 8.3119 %
||T1||/||T2|| : 3.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.936060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078696 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.060651 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.071697 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.126926 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.096986 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.098630 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.062598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057661
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.1226503637 3.3374861701
2 0.2121408940 5.7726473722
3 0.2354179966 6.4060495549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.382367006468257
@@ 3 2 -104.292876476207496
@@ 3 3 -104.269599373587795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7572 %
Double Excitation Contribution (+/-): 0.0264 % / 1.2164 %
||T1||/||T2|| : 8.9143
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 | | 0.735625 |
| 3 1 | 2 4 | 95 | | -0.593256 |
| 3 1 | 4 4 | 97 | | 0.225440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038703 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035665 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.039494 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.036972 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.031084 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.025807 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.024382 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.023521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0203 %
Double Excitation Contribution (+/-): 0.0186 % / 1.9611 %
||T1||/||T2|| : 7.0365
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 | | 0.641863 |
| 3 1 | 2 4 | 95 | | 0.604911 |
| 3 1 | 3 4 | 96 | | 0.322214 |
| 3 1 | 4 4 | 97 | | -0.286954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042287 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041644 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.054558 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.047080 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.044495 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036407 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0982 %
Double Excitation Contribution (+/-): 0.0277 % / 1.8741 %
||T1||/||T2|| : 7.1820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.409299 |
| 3 1 | 3 4 | 96 | | 0.872522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.032596 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027919 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054598 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.049507 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050003 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.046322 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.038641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.2427614141 6.6058741109
2 0.4023115522 10.9474542183
3 0.4677386873 12.7278171308
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.262255956052243
@@ 4 2 -104.102705817996792
@@ 4 3 -104.037278682838092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9220 %
Double Excitation Contribution : 11.0780 %
||T1||/||T2|| : 2.8332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.929081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.079158 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.113380 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.102806 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.126168 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.107708 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.095628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.188597
Printed all double excitations greater than 0.066567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7312 %
Double Excitation Contribution : 91.2688 %
||T1||/||T2|| : 0.3093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.142035 |
| 4 1 | 2 4 | 50 | | 0.198732 |
| 4 1 | 3 4 | 51 | | -0.158313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.358207 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.363998 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.196005 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.363998 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.337820 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.196005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8179
Printed all single excitations greater than 0.059097
Printed all double excitations greater than 0.191069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5281 %
Double Excitation Contribution : 24.4719 %
||T1||/||T2|| : 1.7568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.847644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.249677 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.143109 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.143110 |
| 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.102553 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.119187 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.103917 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.104028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.173814
Printed all double excitations greater than 0.098938
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.2417092242 6.5772425663
2 0.3951345432 10.7521578705
3 0.4621903623 12.5768395254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.263308145988958
@@ 4 2 -104.109882826939071
@@ 4 3 -104.042827007914312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0609 %
Double Excitation Contribution (+/-): 0.0237 % / 1.9154 %
||T1||/||T2|| : 7.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.972558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057038 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.051816 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.061107 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054355 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.048292 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.029681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1014 %
Double Excitation Contribution (+/-): 0.0903 % / 99.8084 %
||T1||/||T2|| : 0.0319
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 | 96 | | 0.015522 |
| 2 3 | 2 1 | 97 | | -0.013975 |
| 3 2 | 1 1 | 65 | | -0.015521 |
| 3 2 | 2 1 | 66 | | 0.013975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.388548 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.395591 |
| 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | -0.209486 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.212120 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.395588 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.369539 |
| 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.209486 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.212123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8827
Printed all single excitations greater than 0.006368
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0254 %
Double Excitation Contribution (+/-): 0.0371 % / 2.9375 %
||T1||/||T2|| : 5.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.958820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.035602 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.035605 |
| 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.037411 |
| 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.037405 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.042160 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.036051 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.051691 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.048433 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.045727 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034494
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -104.5050173701688294
Iter. 1: Coupled cluster CC3 energy : -104.5117532499681374
Iter. 2: Coupled cluster CC3 energy : -104.5118862040234688
Iter. 3: Coupled cluster CC3 energy : -104.5121593375238263
Iter. 4: Coupled cluster CC3 energy : -104.5121502448905630
Iter. 5: Coupled cluster CC3 energy : -104.5121399256274799
Iter. 6: Coupled cluster CC3 energy : -104.5121399351484968
CC3 energy converged to within 0.10D-07 is -104.512139935148
Final 2-norm of the CC vector function: 6.62206633D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.5050173702
Total CC3 energy: -104.5121399351
+--------------------------------------------+
! 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: 87940
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= 0.215396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1261743323 3.4333782328
2 0.1854460731 5.0462443446
3 0.2123041547 5.7770899221
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.385965602878770
@@ 1 2 -104.326693862075516
@@ 1 3 -104.299835780476798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.828985 |
| 1 1 | 3 4 | 171 | | -0.395746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.124040 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175892 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102839 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122325 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9472 %
Double Excitation Contribution : 10.0528 %
||T1||/||T2|| : 2.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.258599 |
| 1 1 | 2 4 | 170 | | 0.867452 |
| 1 1 | 4 4 | 172 | | -0.221627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129002 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068049 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096368 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143049 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111173 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107415 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189681
Printed all double excitations greater than 0.063412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1792 %
Double Excitation Contribution : 8.8208 %
||T1||/||T2|| : 3.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.341097 |
| 1 1 | 2 4 | 170 | | -0.240423 |
| 1 1 | 3 4 | 171 | | 0.732567 |
| 1 1 | 4 4 | 172 | | -0.305588 |
| 1 1 | 6 4 | 174 | | -0.239123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.071808 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.104720 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.077535 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.102092 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065117 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.120130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059400
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= 0.212304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126177 3.433443
2 0.185449 5.046318
3 0.212306 5.777150
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.299833568856869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4025 %
Double Excitation Contribution : 10.5975 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.828986 |
| 1 1 | 3 4 | 171 | | -0.395744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.124040 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175892 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102840 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122325 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9472 %
Double Excitation Contribution : 10.0528 %
||T1||/||T2|| : 2.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.258606 |
| 1 1 | 2 4 | 170 | | 0.867450 |
| 1 1 | 4 4 | 172 | | -0.221628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129002 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068051 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096367 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143049 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111172 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107415 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189681
Printed all double excitations greater than 0.063412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1791 %
Double Excitation Contribution : 8.8209 %
||T1||/||T2|| : 3.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.341098 |
| 1 1 | 2 4 | 170 | | -0.240427 |
| 1 1 | 3 4 | 171 | | 0.732565 |
| 1 1 | 4 4 | 172 | | -0.305586 |
| 1 1 | 6 4 | 174 | | -0.239124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.071807 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.104720 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.077536 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.102092 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065117 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.120130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059400
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= 0.185449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126205 3.434226
2 0.185476 5.047057
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.326664013843214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4144 %
Double Excitation Contribution : 10.5856 %
||T1||/||T2|| : 2.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.829046 |
| 1 1 | 3 4 | 171 | | -0.395768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.123945 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175760 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102824 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122258 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189118
Printed all double excitations greater than 0.065071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9557 %
Double Excitation Contribution : 10.0443 %
||T1||/||T2|| : 2.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.258671 |
| 1 1 | 2 4 | 170 | | 0.867479 |
| 1 1 | 4 4 | 172 | | -0.221627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.128927 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068030 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096305 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143002 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111127 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107371 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189690
Printed all double excitations greater than 0.063386
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126263 3.435798
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.385876677271867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4451 %
Double Excitation Contribution : 10.5549 %
||T1||/||T2|| : 2.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.829210 |
| 1 1 | 3 4 | 171 | | -0.395804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.123749 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175444 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102733 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122051 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.189151
Printed all double excitations greater than 0.064977
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.201182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055199953 2.8713451330
2 0.1618492944 4.4041433338
3 0.1990350433 5.4160190342
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.406619939883143
@@ 1 2 -104.350290640755844
@@ 1 3 -104.313104891860604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.0434 % / 1.0672 %
||T1||/||T2|| : 9.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.809390 |
| 1 1 | 3 4 | 171 | | -0.488795 |
| 1 1 | 7 4 | 175 | | -0.210467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022380 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048304 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023212 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2229 %
Double Excitation Contribution (+/-): 0.0478 % / 1.7293 %
||T1||/||T2|| : 7.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.718001 |
| 1 1 | 4 4 | 172 | | -0.556912 |
| 1 1 | 8 4 | 176 | | 0.317186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047542 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040719 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039989 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041413 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040898 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8711 %
Double Excitation Contribution (+/-): 0.0462 % / 2.0827 %
||T1||/||T2|| : 6.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.377607 |
| 1 1 | 2 4 | 170 | | 0.484472 |
| 1 1 | 3 4 | 171 | | 0.271899 |
| 1 1 | 4 4 | 172 | | 0.404154 |
| 1 1 | 6 4 | 174 | | 0.459729 |
| 1 1 | 8 4 | 176 | | -0.300447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.046165 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.057881 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.041347 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.042469 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.033911 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.045393 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.033024 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.031710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029181
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= 0.199035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105520 2.871358
2 0.161850 4.404155
3 0.199036 5.416036
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.313104283913930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.0434 % / 1.0672 %
||T1||/||T2|| : 9.4362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.809390 |
| 1 1 | 3 4 | 171 | | -0.488796 |
| 1 1 | 7 4 | 175 | | -0.210467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022380 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048304 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023212 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2229 %
Double Excitation Contribution (+/-): 0.0478 % / 1.7293 %
||T1||/||T2|| : 7.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.717998 |
| 1 1 | 4 4 | 172 | | -0.556913 |
| 1 1 | 8 4 | 176 | | 0.317187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047542 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040720 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039989 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041412 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040898 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8711 %
Double Excitation Contribution (+/-): 0.0462 % / 2.0827 %
||T1||/||T2|| : 6.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.377607 |
| 1 1 | 2 4 | 170 | | 0.484472 |
| 1 1 | 3 4 | 171 | | 0.271899 |
| 1 1 | 4 4 | 172 | | 0.404154 |
| 1 1 | 6 4 | 174 | | 0.459729 |
| 1 1 | 8 4 | 176 | | -0.300447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.046165 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.057881 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.041347 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.042469 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.033911 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.045393 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.033024 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.031710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029181
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= 0.161850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105528 2.871573
2 0.161857 4.404352
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.350282981803389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.0434 % / 1.0672 %
||T1||/||T2|| : 9.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.809393 |
| 1 1 | 3 4 | 171 | | -0.488797 |
| 1 1 | 7 4 | 175 | | -0.210464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022382 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048305 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023213 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2228 %
Double Excitation Contribution (+/-): 0.0478 % / 1.7294 %
||T1||/||T2|| : 7.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.718002 |
| 1 1 | 4 4 | 172 | | -0.556899 |
| 1 1 | 8 4 | 176 | | 0.317180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047544 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040724 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039990 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041413 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040899 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026663
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105566 2.872592
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.406574105761919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8924 %
Double Excitation Contribution (+/-): 0.0433 % / 1.0644 %
||T1||/||T2|| : 9.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.809414 |
| 1 1 | 3 4 | 171 | | -0.488809 |
| 1 1 | 7 4 | 175 | | -0.210458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022351 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048235 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040324 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039656 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023184 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.252625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432907417 3.8991394249
2 0.2209279229 6.0117545930
3 0.2488299479 6.7710073163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.368849193494171
@@ 2 2 -104.291212012238105
@@ 2 3 -104.263309987210050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7621 %
Double Excitation Contribution : 12.2379 %
||T1||/||T2|| : 2.6779
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 | | 0.813655 |
| 2 1 | 2 4 | 95 | | -0.456261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109197 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070523 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187363
Printed all double excitations greater than 0.069966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1989 %
Double Excitation Contribution : 10.8011 %
||T1||/||T2|| : 2.8737
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 | | 0.464725 |
| 2 1 | 2 4 | 95 | | 0.786754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076890 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113646 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8813 %
Double Excitation Contribution : 10.1187 %
||T1||/||T2|| : 2.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.927497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063620
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= 0.248830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143295 3.899242
2 0.220931 6.011843
3 0.248834 6.771106
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.263306346733401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7621 %
Double Excitation Contribution : 12.2379 %
||T1||/||T2|| : 2.6779
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 | | 0.813657 |
| 2 1 | 2 4 | 95 | | -0.456257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109198 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070522 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187363
Printed all double excitations greater than 0.069965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1989 %
Double Excitation Contribution : 10.8011 %
||T1||/||T2|| : 2.8737
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 | | 0.464722 |
| 2 1 | 2 4 | 95 | | 0.786756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076889 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113647 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8813 %
Double Excitation Contribution : 10.1187 %
||T1||/||T2|| : 2.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.927497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063620
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= 0.220931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143325 3.900067
2 0.220958 6.012565
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.291182237555518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7745 %
Double Excitation Contribution : 12.2255 %
||T1||/||T2|| : 2.6795
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 | | 0.813734 |
| 2 1 | 2 4 | 95 | | -0.456258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124996 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110998 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137819 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115183 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109151 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080425 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070473 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187376
Printed all double excitations greater than 0.069930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2095 %
Double Excitation Contribution : 10.7905 %
||T1||/||T2|| : 2.8753
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 | | 0.464719 |
| 2 1 | 2 4 | 95 | | 0.786823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076858 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117154 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116372 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121382 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113592 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188902
Printed all double excitations greater than 0.065698
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143405 3.902253
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.368734778109726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8133 %
Double Excitation Contribution : 12.1867 %
||T1||/||T2|| : 2.6843
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 | | 0.813942 |
| 2 1 | 2 4 | 95 | | -0.456317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124766 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110782 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137665 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.114996 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.108927 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080249 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070328 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.187418
Printed all double excitations greater than 0.069819
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.235418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1212285853 3.2987976115
2 0.2094326518 5.6989523547
3 0.2329504517 6.3389042441
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.390911349859266
@@ 2 2 -104.302707283330733
@@ 2 3 -104.279189483413077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9396
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 | | 0.740355 |
| 2 1 | 2 4 | 95 | | -0.588092 |
| 2 1 | 4 4 | 97 | | 0.220201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629140 |
| 2 1 | 2 4 | 95 | | 0.621447 |
| 2 1 | 3 4 | 96 | | 0.310011 |
| 2 1 | 4 4 | 97 | | -0.286945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041003 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6354 %
Double Excitation Contribution (+/-): 0.0303 % / 2.3343 %
||T1||/||T2|| : 6.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.392699 |
| 2 1 | 3 4 | 96 | | 0.878575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055321 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030754
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= 0.232950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121229 3.298812
2 0.209433 5.698971
3 0.232951 6.338918
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.279188966779401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9396
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 | | 0.740355 |
| 2 1 | 2 4 | 95 | | -0.588092 |
| 2 1 | 4 4 | 97 | | 0.220201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629141 |
| 2 1 | 2 4 | 95 | | 0.621445 |
| 2 1 | 3 4 | 96 | | 0.310014 |
| 2 1 | 4 4 | 97 | | -0.286945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6354 %
Double Excitation Contribution (+/-): 0.0303 % / 2.3343 %
||T1||/||T2|| : 6.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.392701 |
| 2 1 | 3 4 | 96 | | 0.878574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055320 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030754
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= 0.209433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121234 3.298950
2 0.209440 5.699151
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.302699994832821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9397
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 | | 0.740350 |
| 2 1 | 2 4 | 95 | | -0.588097 |
| 2 1 | 4 4 | 97 | | 0.220203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043834 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037183 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629149 |
| 2 1 | 2 4 | 95 | | 0.621438 |
| 2 1 | 3 4 | 96 | | 0.310012 |
| 2 1 | 4 4 | 97 | | -0.286942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045203 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121287 3.300387
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.390852926339647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4440 %
Double Excitation Contribution (+/-): 0.0287 % / 1.5273 %
||T1||/||T2|| : 7.9541
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 | | 0.740382 |
| 2 1 | 2 4 | 95 | | -0.588116 |
| 2 1 | 4 4 | 97 | | 0.220196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043717 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040029 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044524 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041421 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037126 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029294 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027366 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.252625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432907417 3.8991394249
2 0.2209279229 6.0117545930
3 0.2488299479 6.7710073163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.368849193494171
@@ 3 2 -104.291212012237722
@@ 3 3 -104.263309987210150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7621 %
Double Excitation Contribution : 12.2379 %
||T1||/||T2|| : 2.6779
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 | | 0.813655 |
| 3 1 | 2 4 | 95 | | -0.456261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109197 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070523 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187363
Printed all double excitations greater than 0.069966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1989 %
Double Excitation Contribution : 10.8011 %
||T1||/||T2|| : 2.8737
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 | | 0.464725 |
| 3 1 | 2 4 | 95 | | 0.786754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076890 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113646 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8813 %
Double Excitation Contribution : 10.1187 %
||T1||/||T2|| : 2.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.927497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063620
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= 0.248830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143295 3.899242
2 0.220931 6.011843
3 0.248834 6.771106
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.263306346733515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7621 %
Double Excitation Contribution : 12.2379 %
||T1||/||T2|| : 2.6779
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 | | 0.813657 |
| 3 1 | 2 4 | 95 | | -0.456257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109198 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070522 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187363
Printed all double excitations greater than 0.069965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1989 %
Double Excitation Contribution : 10.8011 %
||T1||/||T2|| : 2.8737
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 | | 0.464722 |
| 3 1 | 2 4 | 95 | | 0.786756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076889 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113647 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8813 %
Double Excitation Contribution : 10.1187 %
||T1||/||T2|| : 2.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.927497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063620
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= 0.220931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143325 3.900067
2 0.220958 6.012565
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.291182237555148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7745 %
Double Excitation Contribution : 12.2255 %
||T1||/||T2|| : 2.6795
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 | | 0.813734 |
| 3 1 | 2 4 | 95 | | -0.456258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124996 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110998 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137819 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115183 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109151 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080425 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070473 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.187376
Printed all double excitations greater than 0.069930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2095 %
Double Excitation Contribution : 10.7905 %
||T1||/||T2|| : 2.8753
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 | | 0.464719 |
| 3 1 | 2 4 | 95 | | 0.786823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076858 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117154 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116372 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121382 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113592 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188902
Printed all double excitations greater than 0.065698
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143405 3.902253
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.368734778109726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8133 %
Double Excitation Contribution : 12.1867 %
||T1||/||T2|| : 2.6843
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 | | 0.813942 |
| 3 1 | 2 4 | 95 | | -0.456317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124766 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110782 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137665 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.114996 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.108927 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080249 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070328 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.187418
Printed all double excitations greater than 0.069819
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.235418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1212285853 3.2987976115
2 0.2094326518 5.6989523547
3 0.2329504517 6.3389042441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.390911349859266
@@ 3 2 -104.302707283330548
@@ 3 3 -104.279189483413049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9396
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 | | 0.740355 |
| 3 1 | 2 4 | 95 | | -0.588092 |
| 3 1 | 4 4 | 97 | | 0.220201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629140 |
| 3 1 | 2 4 | 95 | | 0.621447 |
| 3 1 | 3 4 | 96 | | 0.310011 |
| 3 1 | 4 4 | 97 | | -0.286945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041003 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6354 %
Double Excitation Contribution (+/-): 0.0303 % / 2.3343 %
||T1||/||T2|| : 6.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.392699 |
| 3 1 | 3 4 | 96 | | 0.878575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055321 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030754
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= 0.232950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121229 3.298812
2 0.209433 5.698971
3 0.232951 6.338918
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.279188966779373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9396
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 | | 0.740355 |
| 3 1 | 2 4 | 95 | | -0.588092 |
| 3 1 | 4 4 | 97 | | 0.220201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629141 |
| 3 1 | 2 4 | 95 | | 0.621445 |
| 3 1 | 3 4 | 96 | | 0.310014 |
| 3 1 | 4 4 | 97 | | -0.286945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6354 %
Double Excitation Contribution (+/-): 0.0303 % / 2.3343 %
||T1||/||T2|| : 6.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.392701 |
| 3 1 | 3 4 | 96 | | 0.878574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055320 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030754
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= 0.209433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121234 3.298950
2 0.209440 5.699151
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.302699994832651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.0288 % / 1.5328 %
||T1||/||T2|| : 7.9397
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 | | 0.740350 |
| 3 1 | 2 4 | 95 | | -0.588097 |
| 3 1 | 4 4 | 97 | | 0.220203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043834 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037183 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.0203 % / 2.4225 %
||T1||/||T2|| : 6.3195
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 | | 0.629149 |
| 3 1 | 2 4 | 95 | | 0.621438 |
| 3 1 | 3 4 | 96 | | 0.310012 |
| 3 1 | 4 4 | 97 | | -0.286942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045203 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121287 3.300387
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.390852926339647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4440 %
Double Excitation Contribution (+/-): 0.0287 % / 1.5273 %
||T1||/||T2|| : 7.9541
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 | | 0.740382 |
| 3 1 | 2 4 | 95 | | -0.588116 |
| 3 1 | 4 4 | 97 | | 0.220196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043717 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040029 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044524 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041421 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037126 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029294 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027366 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.467739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2388585162 6.4996708551
2 0.3777787503 10.2798827221
3 0.4598333876 12.5127029815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.273281418987565
@@ 4 2 -104.134361184799175
@@ 4 3 -104.052306547587449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6668 %
Double Excitation Contribution : 13.3332 %
||T1||/||T2|| : 2.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.916875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.088113 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123714 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111615 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136344 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116943 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.111094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.186190
Printed all double excitations greater than 0.073029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3379 %
Double Excitation Contribution : 94.6621 %
||T1||/||T2|| : 0.2375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.123352 |
| 4 1 | 2 4 | 50 | | 0.146729 |
| 4 1 | 3 4 | 51 | | -0.121811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.368294 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376572 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202171 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376572 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350633 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8219
Printed all single excitations greater than 0.046208
Printed all double excitations greater than 0.194589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7265 %
Double Excitation Contribution : 38.2735 %
||T1||/||T2|| : 1.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.747771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.318154 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.157997 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.157997 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.137138 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.137138 |
| 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.124729 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.130189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8834
Printed all single excitations greater than 0.157132
Printed all double excitations greater than 0.123731
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= 0.459833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238867 6.499889
2 0.377833 10.281357
3 0.459856 12.513316
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.052284001898784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6675 %
Double Excitation Contribution : 13.3325 %
||T1||/||T2|| : 2.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.916881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.088099 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123719 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111618 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136351 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116947 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.111100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.186191
Printed all double excitations greater than 0.073027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3423 %
Double Excitation Contribution : 94.6577 %
||T1||/||T2|| : 0.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.123362 |
| 4 1 | 2 4 | 50 | | 0.146848 |
| 4 1 | 3 4 | 51 | | -0.121836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.368245 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376548 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202162 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376548 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350653 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8219
Printed all single excitations greater than 0.046227
Printed all double excitations greater than 0.194584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7223 %
Double Excitation Contribution : 38.2777 %
||T1||/||T2|| : 1.2698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.747751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.318205 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.158050 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.158050 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.137115 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.137115 |
| 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.124721 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.130192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8834
Printed all single excitations greater than 0.157127
Printed all double excitations greater than 0.123738
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= 0.377833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238955 6.502308
2 0.378379 10.296222
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= 0.378379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238955 6.502293
2 0.378376 10.296126
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.133764260737522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7172 %
Double Excitation Contribution : 13.2828 %
||T1||/||T2|| : 2.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.917156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.087847 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123453 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111384 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136223 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116769 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.110905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.186244
Printed all double excitations greater than 0.072891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3967 %
Double Excitation Contribution : 94.6033 %
||T1||/||T2|| : 0.2388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | -0.123575 |
| 4 1 | 2 4 | 50 | | 0.147779 |
| 4 1 | 3 4 | 51 | | -0.122653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.367771 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376152 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202137 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376152 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350384 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8215
Printed all single excitations greater than 0.046461
Printed all double excitations greater than 0.194529
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239098 6.506195
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239098 6.506192
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.273041784495803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7915 %
Double Excitation Contribution : 13.2085 %
||T1||/||T2|| : 2.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.917559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.087492 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123099 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111064 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.135998 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116494 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.110521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.186324
Printed all double excitations greater than 0.072687
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.462190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2389194762 6.5013296615
2 0.3701718194 10.0728876025
3 0.4577739798 12.4566636467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.273220458969618
@@ 4 2 -104.141968115707570
@@ 4 3 -104.054365955310686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5666 %
Double Excitation Contribution (+/-): 0.0261 % / 2.4073 %
||T1||/||T2|| : 6.3320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.970528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.064013 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057786 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068353 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060513 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057507 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0774 %
Double Excitation Contribution (+/-): 0.0945 % / 99.8281 %
||T1||/||T2|| : 0.0278
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 | 96 | | 0.013405 |
| 2 3 | 2 1 | 97 | | -0.012428 |
| 3 2 | 1 1 | 65 | | -0.013405 |
| 3 2 | 2 1 | 66 | | 0.012428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.390224 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.402162 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216901 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.402162 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.381185 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8461
Printed all single excitations greater than 0.005564
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5663 %
Double Excitation Contribution (+/-): 0.0395 % / 12.3942 %
||T1||/||T2|| : 2.6538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.917694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | 0.121145 |
| 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.135120 |
| 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.121144 |
| 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.135122 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.072309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187154
Printed all double excitations greater than 0.070523
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= 0.457774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238921 6.501359
2 0.370203 10.073734
3 0.457778 12.456775
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.054361849031224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5666 %
Double Excitation Contribution (+/-): 0.0261 % / 2.4073 %
||T1||/||T2|| : 6.3320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.970528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.064013 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057786 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068353 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060513 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057507 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0774 %
Double Excitation Contribution (+/-): 0.0945 % / 99.8281 %
||T1||/||T2|| : 0.0278
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 | 96 | | 0.013405 |
| 2 3 | 2 1 | 97 | | -0.012428 |
| 3 2 | 1 1 | 65 | | -0.013405 |
| 3 2 | 2 1 | 66 | | 0.012428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.390224 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.402162 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216901 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.402162 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.381185 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8461
Printed all single excitations greater than 0.005564
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5663 %
Double Excitation Contribution (+/-): 0.0395 % / 12.3942 %
||T1||/||T2|| : 2.6538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.917693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | 0.121145 |
| 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.135120 |
| 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.121144 |
| 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.135122 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.072309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187154
Printed all double excitations greater than 0.070523
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= 0.370203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238993 6.503318
2 0.370803 10.090071
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= 0.370803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238992 6.503314
2 0.370799 10.089963
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.141340617813668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5774 %
Double Excitation Contribution (+/-): 0.0260 % / 2.3966 %
||T1||/||T2|| : 6.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.970581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.063821 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057617 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068237 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060380 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057379 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0782 %
Double Excitation Contribution (+/-): 0.0946 % / 99.8273 %
||T1||/||T2|| : 0.0280
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 | 96 | | 0.013478 |
| 2 3 | 2 1 | 97 | | -0.012483 |
| 3 2 | 1 1 | 65 | | -0.013478 |
| 3 2 | 2 1 | 66 | | 0.012483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.389880 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.401853 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216922 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.401853 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.380867 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8455
Printed all single excitations greater than 0.005592
Printed all double excitations greater than 0.199922
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239092 6.506030
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.273047715136741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5917 %
Double Excitation Contribution (+/-): 0.0259 % / 2.3824 %
||T1||/||T2|| : 6.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.970647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.063585 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057408 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068071 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060207 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057177 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031037
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.1451453148
Total MP2 energy: -104.4884167527
Total CC2 energy: -104.4911433541
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1329373 | 3.61741 | 29176.369 | 95.30 |
| ^1A1 | 2 | 0.1928811 | 5.24856 | 42332.512 | 96.10 |
| ^1A1 | 3 | 0.2178861 | 5.92898 | 47820.474 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1060658 | 2.88620 | 23278.760 | 99.59 |
| ^3A1 | 2 | 0.1650152 | 4.49029 | 36216.652 | 99.37 |
| ^3A1 | 3 | 0.2033775 | 5.53418 | 44636.192 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1524676 | 4.14885 | 33462.769 | 94.84 |
| ^1B1 | 2 | 0.2279524 | 6.20290 | 50029.760 | 95.39 |
| ^1B1 | 3 | 0.2567230 | 6.98579 | 56344.192 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1241816 | 3.37915 | 27254.721 | 99.52 |
| ^3B1 | 2 | 0.2150608 | 5.85210 | 47200.394 | 99.05 |
| ^3B1 | 3 | 0.2398384 | 6.52633 | 52638.436 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1524676 | 4.14885 | 33462.769 | 94.84 |
| ^1B2 | 2 | 0.2279524 | 6.20290 | 50029.760 | 95.39 |
| ^1B2 | 3 | 0.2567230 | 6.98579 | 56344.192 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1241816 | 3.37915 | 27254.721 | 99.52 |
| ^3B2 | 2 | 0.2150608 | 5.85210 | 47200.394 | 99.05 |
| ^3B2 | 3 | 0.2398384 | 6.52633 | 52638.436 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2497476 | 6.79598 | 54813.259 | 94.91 |
| ^1A2 | 2 | 0.4727656 | 12.86461 | 103760.058 | 94.62 |
| ^1A2 | 3 | 0.5301136 | 14.42513 | 116346.496 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2468594 | 6.71739 | 54179.378 | 99.33 |
| ^3A2 | 2 | 0.4690048 | 12.76227 | 102934.650 | 99.27 |
| ^3A2 | 3 | 0.5291772 | 14.39964 | 116140.966 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3582060336
2 ^1A1 -104.2982622358
3 ^1A1 -104.2732572412
1 ^3A1 -104.3850775165
2 ^3A1 -104.3261281450
3 ^3A1 -104.2877658954
1 ^1B1 -104.3386757568
2 ^1B1 -104.2631909941
3 ^1B1 -104.2344203254
1 ^3B1 -104.3669617065
2 ^3B1 -104.2760825313
3 ^3B1 -104.2513049902
1 ^1B2 -104.3386757568
2 ^1B2 -104.2631909941
3 ^1B2 -104.2344203254
1 ^3B2 -104.3669617065
2 ^3B2 -104.2760825313
3 ^3B2 -104.2513049902
1 ^1A2 -104.2413957660
2 ^1A2 -104.0183777412
3 ^1A2 -103.9610297090
1 ^3A2 -104.2442839408
2 ^3A2 -104.0221385770
3 ^3A2 -103.9619661713
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.4911433541
Total CCSD energy: -104.5050173702
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1295579 | 3.52545 | 28434.678 | 91.36 |
| ^1A1 | 2 | 0.1891953 | 5.14827 | 41523.575 | 91.73 |
| ^1A1 | 3 | 0.2153957 | 5.86121 | 47273.882 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1063795 | 2.89473 | 23347.609 | 99.10 |
| ^3A1 | 2 | 0.1633566 | 4.44516 | 35852.633 | 98.58 |
| ^3A1 | 3 | 0.2011820 | 5.47444 | 44154.351 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1472830 | 4.00777 | 32324.872 | 89.88 |
| ^1B1 | 2 | 0.2243747 | 6.10555 | 49244.559 | 91.15 |
| ^1B1 | 3 | 0.2526247 | 6.87427 | 55444.705 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1226504 | 3.33749 | 26918.643 | 98.76 |
| ^3B1 | 2 | 0.2121409 | 5.77265 | 46559.544 | 98.02 |
| ^3B1 | 3 | 0.2354180 | 6.40605 | 51668.278 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1472830 | 4.00777 | 32324.872 | 89.88 |
| ^1B2 | 2 | 0.2243747 | 6.10555 | 49244.559 | 91.15 |
| ^1B2 | 3 | 0.2526247 | 6.87427 | 55444.705 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1226504 | 3.33749 | 26918.643 | 98.76 |
| ^3B2 | 2 | 0.2121409 | 5.77265 | 46559.544 | 98.02 |
| ^3B2 | 3 | 0.2354180 | 6.40605 | 51668.278 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2427614 | 6.60587 | 53279.971 | 88.92 |
| ^1A2 | 2 | 0.4023116 | 10.94745 | 88297.179 | 8.73 |
| ^1A2 | 3 | 0.4677387 | 12.72782 | 102656.775 | 75.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2417092 | 6.57724 | 53049.042 | 98.06 |
| ^3A2 | 2 | 0.3951345 | 10.75216 | 86722.007 | 0.10 |
| ^3A2 | 3 | 0.4621904 | 12.57684 | 101439.058 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3754594418
2 ^1A1 -104.3158220401
3 ^1A1 -104.2896217109
1 ^3A1 -104.3986378342
2 ^3A1 -104.3416607533
3 ^3A1 -104.3038353421
1 ^1B1 -104.3577344164
2 ^1B1 -104.2806426476
3 ^1B1 -104.2523927032
1 ^3B1 -104.3823670065
2 ^3B1 -104.2928764762
3 ^3B1 -104.2695993736
1 ^1B2 -104.3577344164
2 ^1B2 -104.2806426476
3 ^1B2 -104.2523927032
1 ^3B2 -104.3823670065
2 ^3B2 -104.2928764762
3 ^3B2 -104.2695993736
1 ^1A2 -104.2622559561
2 ^1A2 -104.1027058180
3 ^1A2 -104.0372786828
1 ^3A2 -104.2633081460
2 ^3A2 -104.1098828269
3 ^3A2 -104.0428270079
Total SCF energy: -104.1451453148
Total RSTAR energy: -104.5050173702
Total CC3 energy: -104.5121399351
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1262633 | 3.43580 | 27711.582 | 89.45 |
| ^1A1 | 2 | 0.1854759 | 5.04706 | 40707.259 | 89.96 |
| ^1A1 | 3 | 0.2123064 | 5.77715 | 46595.861 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1055658 | 2.87259 | 23169.021 | 98.89 |
| ^3A1 | 2 | 0.1618570 | 4.40435 | 35523.495 | 98.22 |
| ^3A1 | 3 | 0.1990357 | 5.41604 | 43683.276 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1434052 | 3.90225 | 31473.794 | 87.81 |
| ^1B1 | 2 | 0.2209577 | 6.01256 | 48494.609 | 89.21 |
| ^1B1 | 3 | 0.2488336 | 6.77111 | 54612.660 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1212870 | 3.30039 | 26619.421 | 98.44 |
| ^3B1 | 2 | 0.2094399 | 5.69915 | 45966.753 | 97.56 |
| ^3B1 | 3 | 0.2329510 | 6.33892 | 51126.827 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1434052 | 3.90225 | 31473.794 | 87.81 |
| ^1B2 | 2 | 0.2209577 | 6.01256 | 48494.609 | 89.21 |
| ^1B2 | 3 | 0.2488336 | 6.77111 | 54612.660 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1212870 | 3.30039 | 26619.421 | 98.44 |
| ^3B2 | 2 | 0.2094399 | 5.69915 | 45966.753 | 97.56 |
| ^3B2 | 3 | 0.2329510 | 6.33892 | 51126.827 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2390982 | 6.50619 | 52475.978 | 86.79 |
| ^1A2 | 2 | 0.3783757 | 10.29613 | 83043.861 | 5.40 |
| ^1A2 | 3 | 0.4598559 | 12.51332 | 100926.711 | 61.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2390922 | 6.50603 | 52474.676 | 97.59 |
| ^3A2 | 2 | 0.3707993 | 10.08996 | 81381.043 | 0.08 |
| ^3A2 | 3 | 0.4577781 | 12.45678 | 100470.676 | 87.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3858766773
2 ^1A1 -104.3266640138
3 ^1A1 -104.2998335689
1 ^3A1 -104.4065741058
2 ^3A1 -104.3502829818
3 ^3A1 -104.3131042839
1 ^1B1 -104.3687347781
2 ^1B1 -104.2911822376
3 ^1B1 -104.2633063467
1 ^3B1 -104.3908529263
2 ^3B1 -104.3026999948
3 ^3B1 -104.2791889668
1 ^1B2 -104.3687347781
2 ^1B2 -104.2911822376
3 ^1B2 -104.2633063467
1 ^3B2 -104.3908529263
2 ^3B2 -104.3026999948
3 ^3B2 -104.2791889668
1 ^1A2 -104.2730417845
2 ^1A2 -104.1337642607
3 ^1A2 -104.0522840019
1 ^3A2 -104.2730477151
2 ^3A2 -104.1413406178
3 ^3A2 -104.0543618490
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39101.461 9842.003
Date and time (Linux) : Thu Jan 23 10:15:03 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 51 minutes 49 seconds
Total wall time used in DALTON: 2 hours 44 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 10:15:03 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink