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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:30:40 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 1.400
*******************************************************************
*********** 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 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 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 -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312
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 4.12 seconds
Total CPU time used in HERMIT: 4.41 seconds
Total wall time used in HERMIT: 1.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:30:41 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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -105.118247905 4.20D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923000
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.639757484 8.66D-01 -5.22D-01 4 1 1 0
Virial theorem: -V/T = 1.955475
@ MULPOP Li 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.717447451 3.53D-01 -7.77D-02 4 1 1 0
Virial theorem: -V/T = 1.952347
@ MULPOP Li 0.11; F -0.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.742558084 2.33D-01 -2.51D-02 4 1 1 0
Virial theorem: -V/T = 1.959650
@ MULPOP Li 0.00; F -0.00;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.752536301 1.16D-01 -9.98D-03 4 1 1 0
Virial theorem: -V/T = 1.959127
@ MULPOP Li -0.04; F 0.04;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -105.758156759 4.58D-02 -5.62D-03 4 1 1 0
Virial theorem: -V/T = 1.960509
@ MULPOP Li -0.11; F 0.11;
-----------------------------------------------------------------------------
@ 7 -105.758551357 9.33D-03 -3.95D-04 4 1 1 0
Virial theorem: -V/T = 1.960223
@ MULPOP Li -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 8 -105.758579999 4.12D-03 -2.86D-05 4 1 1 0
Virial theorem: -V/T = 1.960378
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 9 -105.758582711 4.76D-04 -2.71D-06 4 1 1 0
Virial theorem: -V/T = 1.960350
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 10 -105.758582779 6.01D-05 -6.84D-08 4 1 1 0
Virial theorem: -V/T = 1.960349
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 11 -105.758582780 1.21D-05 -1.34D-09 4 1 1 0
Virial theorem: -V/T = 1.960350
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 12 -105.758582780 1.51D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 1.960349
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 13 -105.758582780 3.40D-07 -5.68D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.758582780282 3.40D-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 -26.26842937 -2.87375208 -1.35300794 -0.33390853 0.02067742
0.03924412 0.08677258 0.13585516 0.17585534 0.18344022
0.22397447 0.34362114 0.43558995 0.46165474 0.48221577
0.49769664 0.56574603 0.72937183 0.88461269 0.98381462
1.00238182 1.13161252 1.20033209 1.27125973
2 B1 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204
0.46783457 0.50310343 0.52280923 0.73483206 0.99713896
1.18144979 1.26839663 1.29880689 1.37300345 1.39161896
1.77475090 2.17324577 2.66225429 3.66225784 4.05264682
4.77009993
3 B2 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204
0.46783457 0.50310343 0.52280923 0.73483206 0.99713896
1.18144979 1.26839663 1.29880689 1.37300345 1.39161896
1.77475090 2.17324577 2.66225429 3.66225784 4.05264682
4.77009993
4 A2 0.17585534 0.48221577 0.49769664 1.00238182 1.20033209
1.27125973 1.33908882 1.96295242 2.60177702 4.86372853
6.06935908 11.76023570 11.91464079 15.13903180 15.48146071
31.88416003
E(LUMO) : 0.02067742 au (symmetry 1)
- E(HOMO) : -0.33390853 au (symmetry 1)
------------------------------------------
gap : 0.35458595 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.769 0.984
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.758582780282
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -125.044297065996
@ Final gradient norm: 0.000000340169
Date and time (Linux) : Thu Jan 23 07:30:42 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 -0.0019 -1.0199 0.1675 0.0860 -0.0281 0.0178 0.0036
2 Li :s -0.0027 -0.2394 -0.3603 0.6868 -0.1739 0.0246 0.2408
3 Li :s -0.0032 -0.3855 -0.1153 -0.1697 -19.5377 9.0751 -41.6709
4 Li :s -0.0035 -0.3108 -0.0789 0.3819 34.4486 -24.0029 70.4740
5 Li :s 0.0001 0.0098 0.0024 -0.0293 -4.3967 2.4754 -6.2117
6 Li :pz -0.0001 -0.1581 -0.0942 0.4100 -0.0392 -0.0017 0.0445
7 Li :pz -0.0018 0.2881 0.1276 -0.0938 -0.0651 -3.0648 -0.8273
8 Li :pz -0.0001 0.0065 0.0025 -0.0348 -0.1638 -1.1443 -1.0324
9 Li :pz 0.0000 -0.0012 -0.0006 0.0035 0.4342 1.4466 0.6026
10 Li :dxx 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438
11 Li :dyy 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438
12 Li :dzz 0.0002 -0.0038 0.0009 0.0200 0.0019 -0.2670 -0.1145
13 Li :dxx 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549
14 Li :dyy 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549
15 Li :dzz 0.0008 0.1159 0.0297 -0.0332 -0.1101 1.1540 0.3060
16 Li :dxx 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160
17 Li :dyy 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160
18 Li :dzz 0.0005 0.0485 0.0112 -0.0950 -3.7287 2.7068 -7.8716
19 Li :fxxz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024
20 Li :fyyz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024
21 Li :fzzz 0.0001 -0.0315 -0.0130 0.0340 -0.0188 0.0994 -0.0179
22 Li :fxxz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391
23 Li :fyyz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391
24 Li :fzzz 0.0001 -0.0188 -0.0099 0.0046 0.0257 0.3377 0.1341
25 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131
26 Li :g500 -0.0000 -0.0036 -0.0004 -0.0034 0.0105 -0.0082 0.0261
27 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230
28 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131
29 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230
30 Li :g500 -0.0000 -0.0041 -0.0007 0.0012 -0.0022 -0.0591 -0.0394
31 F :s -1.0017 0.0104 0.0064 0.0012 0.0004 0.0029 0.0020
32 F :s -0.0094 -0.3675 -0.8891 0.2574 -0.0099 -0.0084 0.0139
33 F :s -0.0008 -0.0350 -0.0061 0.0224 -0.0128 -0.0461 -0.0387
34 F :s 0.0028 0.1079 -0.0265 -0.0271 -0.0834 0.0559 -0.2499
35 F :s 0.0046 0.3261 -0.0089 -0.2679 0.4337 2.7810 1.7562
36 F :pz 0.0022 0.2506 -0.2377 -0.8898 0.1379 -0.0493 -0.1977
37 F :pz -0.0000 0.0237 0.0035 -0.0386 -0.0229 0.0646 -0.0621
38 F :pz -0.0012 -0.1201 0.0806 0.0512 0.1151 -0.2969 0.2339
39 F :pz -0.0007 -0.1125 0.0269 -0.0556 -0.0285 -0.3637 -0.3333
45 F :dzz 0.0007 -0.0177 0.0048 0.0034 0.0002 -0.0043 -0.0055
46 F :dxx -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687
47 F :dyy -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687
48 F :dzz -0.0001 0.0017 -0.0062 -0.0130 -0.0217 -0.0182 -0.0788
52 F :fxxz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243
53 F :fyyz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243
54 F :fzzz -0.0000 0.0050 -0.0044 -0.0073 -0.0099 0.0213 -0.0240
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0002 0.0000 0.0569 -0.0291 0.0313 0.1495 -0.2376
2 Li :s -0.0486 0.0000 0.1537 -0.3359 0.2188 0.4330 -0.3120
3 Li :s -20.0478 0.0000 31.4786 -55.5870 -25.9983 -60.6175 -12.0879
4 Li :s 54.3882 -0.0000 -57.6465 83.2490 89.4182 86.1135 26.6218
5 Li :s -3.6203 0.0000 3.6927 -5.0937 -4.1361 -4.1660 -1.2625
6 Li :pz 0.0681 -0.0000 -0.0678 -0.0557 0.0662 -0.0498 -0.0490
7 Li :pz 7.7757 -0.0000 -1.4589 -4.1615 17.8628 -7.4144 3.3643
8 Li :pz 3.1511 0.0000 -0.2184 -1.9220 3.5222 -1.5510 -0.2311
9 Li :pz -1.2929 -0.0000 0.0403 0.6022 -0.8785 0.3839 0.0743
10 Li :dxx -0.1206 -0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613
11 Li :dyy -0.1206 0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613
12 Li :dzz 0.5054 -0.0000 -0.5868 -0.7607 1.0378 -0.8642 1.0746
13 Li :dxx -2.1065 1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086
14 Li :dyy -2.1065 -1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086
15 Li :dzz -2.1868 0.0000 2.7507 2.9851 -4.3214 2.2695 -3.0121
16 Li :dxx -6.4069 -0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179
17 Li :dyy -6.4069 0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179
18 Li :dzz -6.6921 0.0000 5.7783 -10.2572 -11.7455 -10.3726 -2.8879
19 Li :fxxz -0.4115 -0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511
20 Li :fyyz -0.4115 0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511
21 Li :fzzz -0.2616 0.0000 0.0630 0.0568 -0.5698 -0.1000 0.3110
22 Li :fxxz -0.8531 0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149
23 Li :fyyz -0.8531 -0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149
24 Li :fzzz -0.8814 0.0000 0.1650 0.6046 -1.9703 0.6603 0.2739
25 Li :g500 0.0268 -0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725
26 Li :g500 0.0535 0.0000 0.1557 0.0834 0.0172 -0.3318 -0.1449
27 Li :g500 0.1040 -0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981
28 Li :g500 0.0268 0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725
29 Li :g500 0.1040 0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981
30 Li :g500 0.0886 -0.0000 -0.1770 -0.2182 0.1783 -0.2466 0.4283
31 F :s -0.0094 -0.0000 -0.0079 -0.0006 -0.0199 0.0279 -0.0253
32 F :s -0.1094 -0.0000 -0.0461 0.0316 0.0665 -0.0039 -0.1332
33 F :s 0.1295 -0.0000 0.0808 -0.0333 0.3112 -0.4513 0.4044
34 F :s -0.2701 -0.0000 0.1371 -0.2613 -0.3499 -1.8789 2.9053
35 F :s -6.9867 0.0000 0.6146 5.1040 -16.2445 13.7151 -12.0488
36 F :pz -0.0284 0.0000 0.0526 0.2459 0.0979 0.0033 -0.0639
37 F :pz -0.1813 -0.0000 0.0311 -0.0647 -0.4053 -0.0733 0.0471
38 F :pz 0.8333 -0.0000 -0.1548 0.2655 1.8261 0.3474 -0.2033
39 F :pz 0.9335 -0.0000 -0.2849 -0.8194 2.0408 -0.3899 -1.8479
40 F :dxx 0.0032 -0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092
41 F :dyy 0.0032 0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092
42 F :dzz 0.0027 -0.0000 0.0023 0.0014 0.0063 -0.0137 0.0102
43 F :dxx 0.0086 -0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332
44 F :dyy 0.0086 0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332
45 F :dzz 0.0139 -0.0000 0.0019 -0.0004 0.0278 -0.0381 0.0263
46 F :dxx 0.0767 -0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645
47 F :dyy 0.0767 0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645
48 F :dzz 0.0435 0.0000 0.0918 -0.0650 0.1353 -0.6606 0.7777
52 F :fxxz -0.0605 0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033
53 F :fyyz -0.0605 -0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033
54 F :fzzz -0.0613 -0.0000 0.0082 -0.0326 -0.1363 -0.0281 -0.0039
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000
2 Li :px 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000
3 Li :px 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000
4 Li :px -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000
5 Li :dxz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000
6 Li :dxz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000
7 Li :dxz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000
8 Li :fxxx -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860
9 Li :fxyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579
10 Li :fxzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000
11 Li :fxxx -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656
12 Li :fxyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968
13 Li :fxzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000
14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021
15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064
16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000
17 F :px -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000
18 F :px -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000
19 F :px 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000
20 F :px 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000
23 F :dxz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000
27 F :fxxx -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029
28 F :fxyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088
29 F :fxzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000
Orbital 8 9 10 11
1 Li :px -0.1076 0.2629 0.0863 -0.2245
2 Li :px -1.0115 16.5748 -23.4369 -5.2865
3 Li :px -1.1955 2.3201 -0.6968 0.7427
4 Li :px 0.3268 -0.5541 0.1116 -0.1982
5 Li :dxz -2.1820 1.3970 -5.0980 1.6740
6 Li :dxz 8.2677 4.8373 5.9863 -9.0851
7 Li :dxz -1.5836 -0.6644 -0.8231 0.9938
8 Li :fxxx 0.0785 -0.4579 0.7151 0.3533
9 Li :fxyy 0.0785 -0.4579 0.7151 0.3533
10 Li :fxzz -0.2616 0.6773 -0.7032 0.2029
11 Li :fxxx 0.2212 -1.7757 1.9434 0.1830
12 Li :fxyy 0.2212 -1.7757 1.9434 0.1830
13 Li :fxzz 0.6068 -1.1188 0.8266 -0.0492
14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
16 Li :g500 -0.6829 0.1861 -1.4293 0.8940
17 F :px -0.1720 -0.3681 -0.0174 -0.3592
18 F :px -0.3307 0.3404 0.1590 0.4658
19 F :px 1.4578 -1.4783 -0.6595 -2.2014
20 F :px 0.2979 -10.0298 16.1686 3.7337
21 F :dxz 0.0019 -0.0079 0.0068 0.0162
22 F :dxz 0.0131 0.0053 -0.0154 -0.0196
23 F :dxz 0.0221 0.2717 -0.3430 -0.3302
24 F :fxxx -0.0047 -0.0004 0.0058 0.0110
25 F :fxyy -0.0047 -0.0004 0.0058 0.0110
27 F :fxxx -0.1396 0.1081 0.0903 0.2246
28 F :fxyy -0.1396 0.1081 0.0903 0.2246
29 F :fxzz -0.1437 0.1048 0.1060 0.2354
30 F :g500 -0.0010 -0.0059 0.0065 0.0112
31 F :g500 -0.0010 -0.0059 0.0065 0.0112
32 F :g500 -0.0004 -0.0050 0.0063 0.0117
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000
2 Li :py 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000
3 Li :py 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000
4 Li :py -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000
5 Li :dyz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000
6 Li :dyz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000
7 Li :dyz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000
8 Li :fxxy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579
9 Li :fyyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860
10 Li :fyzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000
11 Li :fxxy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968
12 Li :fyyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656
13 Li :fyzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000
14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064
15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021
16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000
17 F :py -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000
18 F :py -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000
19 F :py 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000
20 F :py 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000
23 F :dyz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000
27 F :fxxy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088
28 F :fyyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029
29 F :fyzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000
Orbital 8 9 10 11
1 Li :py -0.1076 0.2629 0.0863 -0.2245
2 Li :py -1.0115 16.5748 -23.4369 -5.2865
3 Li :py -1.1955 2.3201 -0.6968 0.7427
4 Li :py 0.3268 -0.5541 0.1116 -0.1982
5 Li :dyz -2.1820 1.3970 -5.0980 1.6740
6 Li :dyz 8.2677 4.8373 5.9863 -9.0851
7 Li :dyz -1.5836 -0.6644 -0.8231 0.9938
8 Li :fxxy 0.0785 -0.4579 0.7151 0.3533
9 Li :fyyy 0.0785 -0.4579 0.7151 0.3533
10 Li :fyzz -0.2616 0.6773 -0.7032 0.2029
11 Li :fxxy 0.2212 -1.7757 1.9434 0.1830
12 Li :fyyy 0.2212 -1.7757 1.9434 0.1830
13 Li :fyzz 0.6068 -1.1188 0.8266 -0.0492
14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
16 Li :g500 -0.6829 0.1861 -1.4293 0.8940
17 F :py -0.1720 -0.3681 -0.0174 -0.3592
18 F :py -0.3307 0.3404 0.1590 0.4658
19 F :py 1.4578 -1.4783 -0.6595 -2.2014
20 F :py 0.2979 -10.0298 16.1686 3.7337
21 F :dyz 0.0019 -0.0079 0.0068 0.0162
22 F :dyz 0.0131 0.0053 -0.0154 -0.0196
23 F :dyz 0.0221 0.2717 -0.3430 -0.3302
24 F :fxxy -0.0047 -0.0004 0.0058 0.0110
25 F :fyyy -0.0047 -0.0004 0.0058 0.0110
27 F :fxxy -0.1396 0.1081 0.0903 0.2246
28 F :fyyy -0.1396 0.1081 0.0903 0.2246
29 F :fyzz -0.1437 0.1048 0.1060 0.2354
30 F :g500 -0.0010 -0.0059 0.0065 0.0112
31 F :g500 -0.0010 -0.0059 0.0065 0.0112
32 F :g500 -0.0004 -0.0050 0.0063 0.0117
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8469 1.8782 -0.1602 -3.0309 -0.0311 -0.0000 -0.1279
2 Li :dxy -3.8194 -8.7362 0.2729 11.3176 1.4799 0.0000 1.1316
3 Li :dxy 1.8521 1.7879 -0.0731 -1.4163 -0.1574 -0.0000 -0.1185
4 Li :fxyz 0.0048 -0.0545 -0.5548 -0.1034 0.9977 0.0000 1.4882
5 Li :fxyz -0.0148 0.1085 1.3572 0.0922 -0.5366 -0.0000 -0.9334
6 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 -0.2887 -0.0728
7 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 0.2887 -0.0728
8 Li :g500 0.2890 0.6571 -0.0580 -1.0837 0.5011 -0.0000 -0.4004
9 F :dxy 0.0003 -0.0030 -0.0025 -0.0061 0.0181 0.0000 0.0098
10 F :dxy 0.0021 -0.0014 0.0181 -0.0137 -0.0305 -0.0000 -0.0038
11 F :dxy 0.0074 -0.0008 0.1721 -0.0407 -0.4431 -0.0000 -0.1112
13 F :fxyz -0.0018 -0.0008 -0.0137 0.0163 0.0111 0.0000 0.0280
14 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 0.0003 0.0052
15 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 -0.0003 0.0052
16 F :g500 -0.0001 -0.0017 -0.0043 -0.0025 0.0151 0.0000 0.0055
Orbital 8 9 10
1 Li :dxy -0.9760 -1.1830 0.0785
2 Li :dxy 9.8467 -1.9083 2.8170
3 Li :dxy -0.9546 0.1584 -0.2596
4 Li :fxyz -0.2610 -1.4364 0.1068
5 Li :fxyz 0.1241 0.5537 -0.0953
6 Li :g500 -1.0765 0.2946 -0.3137
7 Li :g500 -1.0765 0.2946 -0.3137
8 Li :g500 -1.1290 -0.0910 -0.4075
9 F :dxy 0.0101 -0.0075 -0.0489
10 F :dxy 0.0336 0.2009 0.0132
11 F :dxy 0.2025 2.0824 -0.0571
12 F :fxyz -0.0070 0.0030 -0.0862
13 F :fxyz 0.0080 -0.0123 1.1129
14 F :g500 -0.0019 -0.0367 -0.0303
15 F :g500 -0.0019 -0.0367 -0.0303
16 F :g500 0.0007 -0.0336 -0.0423
Total CPU time used in SIRIUS : 2.86 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Thu Jan 23 07:30:42 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 : -106.1582994316411970
Iter. 1: Coupled cluster CC2 energy : -106.1579359443362875
Iter. 2: Coupled cluster CC2 energy : -106.1625203174589416
Iter. 3: Coupled cluster CC2 energy : -106.1649103928549494
Iter. 4: Coupled cluster CC2 energy : -106.1651769713748621
Iter. 5: Coupled cluster CC2 energy : -106.1650085081913772
Iter. 6: Coupled cluster CC2 energy : -106.1651415346877769
Iter. 7: Coupled cluster CC2 energy : -106.1651879439684336
Iter. 8: Coupled cluster CC2 energy : -106.1651796776073411
Iter. 9: Coupled cluster CC2 energy : -106.1651781860425388
Iter. 10: Coupled cluster CC2 energy : -106.1651766222925914
Iter. 11: Coupled cluster CC2 energy : -106.1651760465396137
Iter. 12: Coupled cluster CC2 energy : -106.1651762512417037
Iter. 13: Coupled cluster CC2 energy : -106.1651761978178143
Iter. 14: Coupled cluster CC2 energy : -106.1651760563868265
Iter. 15: Coupled cluster CC2 energy : -106.1651759817796687
Iter. 16: Coupled cluster CC2 energy : -106.1651759798519947
CC2 energy converged to within 0.10D-07 is -106.165175979852
Final 2-norm of the CC vector function: 2.64572910D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total MP2 energy: -106.1582994316
Total CC2 energy: -106.1651759799
+--------------------------------------------+
! 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 0.1413416906 3.8461030487
2 0.1781789193 4.8484950303
3 0.2134988487 5.8095991999
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.023834289220730
@@ 1 2 -105.986997060585438
@@ 1 3 -105.951677131168452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0110 %
Double Excitation Contribution : 9.9890 %
||T1||/||T2|| : 3.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.719108 |
| 1 1 | 3 4 | 171 | | -0.554102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.109584 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.192049 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.094319 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.080216 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.068446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.189748
Printed all double excitations greater than 0.063211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2506 %
Double Excitation Contribution : 10.7494 %
||T1||/||T2|| : 2.8815
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 | | 0.810276 |
| 1 1 | 4 4 | 172 | | 0.438288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.139795 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.066158 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.147950 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.109921 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.071605 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.070367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.188945
Printed all double excitations greater than 0.065573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1671 %
Double Excitation Contribution : 8.8329 %
||T1||/||T2|| : 3.2127
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 | | 0.574404 |
| 1 1 | 3 4 | 171 | | 0.626514 |
| 1 1 | 6 4 | 174 | | 0.290943 |
| 1 1 | 7 4 | 175 | | -0.267028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.120633 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.062797 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.064554 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.106986 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059440
--------------------------
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 0.1003066515 2.7294828330
2 0.1766234772 4.8061692987
3 0.2075069571 5.6465515358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.064869328342994
@@ 1 2 -105.988552502646726
@@ 1 3 -105.957669022756576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8963 %
Double Excitation Contribution (+/-): 0.2891 % / 0.8146 %
||T1||/||T2|| : 9.4658
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 | | -0.616134 |
| 1 1 | 3 4 | 171 | | 0.657522 |
| 1 1 | 7 4 | 175 | | -0.350062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024225 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023152 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1099 %
Double Excitation Contribution (+/-): 0.4465 % / 2.4436 %
||T1||/||T2|| : 5.7966
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 | | 0.833065 |
| 1 1 | 4 4 | 172 | | 0.474953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.063987 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.074902 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.052887 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.035685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4562 %
Double Excitation Contribution (+/-): 0.4697 % / 3.0741 %
||T1||/||T2|| : 5.2171
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 | | 0.744690 |
| 1 1 | 3 4 | 171 | | 0.495463 |
| 1 1 | 6 4 | 174 | | 0.203328 |
| 1 1 | 7 4 | 175 | | -0.291958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.119519 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.071864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196424
Printed all double excitations greater than 0.037650
*******************************************************************************
--------------------------
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 0.1743771025 4.7450423332
2 0.2459069221 6.6914677384
3 0.2810121948 7.6467308015
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.990798877364000
@@ 2 2 -105.919269057707766
@@ 2 3 -105.884163785012120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0836 %
Double Excitation Contribution : 10.9164 %
||T1||/||T2|| : 2.8567
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 | | 0.799726 |
| 2 1 | 2 4 | 95 | | 0.476823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.140232 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.156105 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.106912 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.067857 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.074682 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.086914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.188768
Printed all double excitations greater than 0.066080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6674 %
Double Excitation Contribution : 11.3326 %
||T1||/||T2|| : 2.7972
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 | | -0.475156 |
| 2 1 | 2 4 | 95 | | 0.757258 |
| 2 1 | 4 4 | 97 | | -0.249649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.093832 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.095915 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067779 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.122697 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.149846 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.103853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188327
Printed all double excitations greater than 0.067328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8544 %
Double Excitation Contribution : 10.1456 %
||T1||/||T2|| : 2.9760
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 | | 0.922922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.141375 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.160280 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.116825 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.077949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.189583
Printed all double excitations greater than 0.063704
*******************************************************************************
--------------------------
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 0.1745027513 4.7484614102
2 0.2451011917 6.6695426969
3 0.2815084177 7.6602337124
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.990673228591362
@@ 2 2 -105.920074788178411
@@ 2 3 -105.883667562150222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9776 %
Double Excitation Contribution (+/-): 0.4328 % / 2.5896 %
||T1||/||T2|| : 5.6644
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 | | 0.827365 |
| 2 1 | 2 4 | 95 | | 0.502538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.066507 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.076442 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.055176 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.035420 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.036462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7507 %
Double Excitation Contribution (+/-): 0.4476 % / 2.8017 %
||T1||/||T2|| : 5.4567
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 | | -0.502353 |
| 2 1 | 2 4 | 95 | | 0.785465 |
| 2 1 | 4 4 | 97 | | -0.278325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050166 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056615 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.038003 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060282 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.066126 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.048592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0571 %
Double Excitation Contribution (+/-): 0.4377 % / 2.5052 %
||T1||/||T2|| : 5.7428
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 | | 0.962210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.069766 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.080120 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.058881 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.039650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
*******************************************************************************
--------------------------
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 0.1743771025 4.7450423332
2 0.2459069221 6.6914677384
3 0.2810121948 7.6467308015
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.990798877364000
@@ 3 2 -105.919269057707808
@@ 3 3 -105.884163785012134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0836 %
Double Excitation Contribution : 10.9164 %
||T1||/||T2|| : 2.8567
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 | | 0.799726 |
| 3 1 | 2 4 | 95 | | 0.476823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.140232 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.156105 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.106912 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.067857 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.074682 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.086914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.188768
Printed all double excitations greater than 0.066080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6674 %
Double Excitation Contribution : 11.3326 %
||T1||/||T2|| : 2.7972
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 | | -0.475156 |
| 3 1 | 2 4 | 95 | | 0.757258 |
| 3 1 | 4 4 | 97 | | -0.249649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.093832 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.095915 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067779 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.122697 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.149846 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.103853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188327
Printed all double excitations greater than 0.067328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8544 %
Double Excitation Contribution : 10.1456 %
||T1||/||T2|| : 2.9760
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 | | 0.922922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.141375 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.160280 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.116825 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.077949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.189583
Printed all double excitations greater than 0.063704
*******************************************************************************
--------------------------
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 0.1745027513 4.7484614102
2 0.2451011917 6.6695426969
3 0.2815084177 7.6602337124
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.990673228591362
@@ 3 2 -105.920074788178439
@@ 3 3 -105.883667562150237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9776 %
Double Excitation Contribution (+/-): 0.4328 % / 2.5896 %
||T1||/||T2|| : 5.6644
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 | | 0.827365 |
| 3 1 | 2 4 | 95 | | 0.502538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.066507 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.076442 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.055176 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.035420 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.036462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7507 %
Double Excitation Contribution (+/-): 0.4476 % / 2.8017 %
||T1||/||T2|| : 5.4567
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 | | -0.502353 |
| 3 1 | 2 4 | 95 | | 0.785465 |
| 3 1 | 4 4 | 97 | | -0.278325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050166 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056615 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.038003 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060282 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.066126 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.048592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0571 %
Double Excitation Contribution (+/-): 0.4377 % / 2.5052 %
||T1||/||T2|| : 5.7428
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 | | 0.962210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.069766 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.080120 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.058881 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.039650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
*******************************************************************************
--------------------------
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. 96
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2765189814 7.5244642432
2 0.5240270317 14.2595008949
3 0.5253178897 14.2946269294
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.888656998487804
@@ 4 2 -105.641148948190676
@@ 4 3 -105.639858090136158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6504 %
Double Excitation Contribution : 10.3496 %
||T1||/||T2|| : 2.9432
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 | | 0.934091 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.148926 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.171502 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.118741 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.075157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189368
Printed all double excitations greater than 0.064342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5909 %
Double Excitation Contribution : 11.4091 %
||T1||/||T2|| : 2.7866
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 | | 0.580333 |
| 2 3 | 2 1 | 97 | | 0.307736 |
| 3 2 | 1 1 | 65 | | 0.579940 |
| 3 2 | 2 1 | 66 | | 0.307504 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079629 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.091057 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.107511 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.079583 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.091113 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.107594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.188245
Printed all double excitations greater than 0.067555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5956 %
Double Excitation Contribution : 11.4044 %
||T1||/||T2|| : 2.7872
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 | | -0.584549 |
| 2 3 | 2 1 | 97 | | -0.301841 |
| 3 2 | 1 1 | 65 | | 0.584732 |
| 3 2 | 2 1 | 66 | | 0.301916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.080366 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.092033 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.108632 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.080388 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.092016 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.108585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067541
*******************************************************************************
--------------------------
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. 96
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780531716 7.5662116834
2 0.5231046904 14.2344027130
3 0.5254624503 14.2985606241
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.887122808246673
@@ 4 2 -105.642071289435236
@@ 4 3 -105.639713529513145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9244 %
Double Excitation Contribution (+/-): 0.4552 % / 2.6204 %
||T1||/||T2|| : 5.6138
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 | | 0.971670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.073337 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.084882 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.061995 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0624 %
Double Excitation Contribution (+/-): 1.9664 % / 2.9713 %
||T1||/||T2|| : 4.3878
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 | | -0.594530 |
| 2 3 | 2 1 | 97 | | -0.326345 |
| 3 2 | 1 1 | 65 | | -0.594824 |
| 3 2 | 2 1 | 66 | | -0.326520 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.046574 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.049397 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.055025 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.046555 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.049370 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.054995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9357 %
Double Excitation Contribution (+/-): 2.0186 % / 3.0457 %
||T1||/||T2|| : 4.3297
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 | | 0.605470 |
| 2 3 | 2 1 | 97 | | 0.311258 |
| 3 2 | 1 1 | 65 | | -0.606012 |
| 3 2 | 2 1 | 66 | | -0.311530 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.047699 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.050623 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.056303 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.047659 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.050575 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.056249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045008
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 : -106.1651759798519947
Iter. 1: Coupled cluster CCSD energy : -106.1493675311710234
Iter. 2: Coupled cluster CCSD energy : -106.1539436845517628
Iter. 3: Coupled cluster CCSD energy : -106.1570941681388263
Iter. 4: Coupled cluster CCSD energy : -106.1567819331396123
Iter. 5: Coupled cluster CCSD energy : -106.1565712892994640
Iter. 6: Coupled cluster CCSD energy : -106.1564079193858987
Iter. 7: Coupled cluster CCSD energy : -106.1563538858038385
Iter. 8: Coupled cluster CCSD energy : -106.1563399352830430
Iter. 9: Coupled cluster CCSD energy : -106.1563442533353623
Iter. 10: Coupled cluster CCSD energy : -106.1563417859786682
Iter. 11: Coupled cluster CCSD energy : -106.1563413478908018
Iter. 12: Coupled cluster CCSD energy : -106.1563417129332407
Iter. 13: Coupled cluster CCSD energy : -106.1563409206343920
Iter. 14: Coupled cluster CCSD energy : -106.1563406811304731
Iter. 15: Coupled cluster CCSD energy : -106.1563406247270507
Iter. 16: Coupled cluster CCSD energy : -106.1563406781578749
Iter. 17: Coupled cluster CCSD energy : -106.1563406861338876
CCSD energy converged to within 0.10D-07 is -106.156340686134
Final 2-norm of the CC vector function: 2.30230921D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.1651759799
Total CCSD energy: -106.1563406861
+--------------------------------------------+
! 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 0.1515381041 4.1235615738
2 0.2000815156 5.4444949947
3 0.2374643917 6.4617347986
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.004802582008381
@@ 1 2 -105.956259170520937
@@ 1 3 -105.918876294440423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2794 %
Double Excitation Contribution : 8.7206 %
||T1||/||T2|| : 3.2353
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 | | 0.656046 |
| 1 1 | 3 4 | 171 | | -0.603440 |
| 1 1 | 7 4 | 175 | | 0.232625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.069256 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.156694 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.104965 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.085814 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.106036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191081
Printed all double excitations greater than 0.059061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5747 %
Double Excitation Contribution : 7.4253 %
||T1||/||T2|| : 3.5309
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 | | 0.803128 |
| 1 1 | 4 4 | 172 | | 0.487254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.085471 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.110387 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.101026 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.075298 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.067948 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.063437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192432
Printed all double excitations greater than 0.054499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6935 %
Double Excitation Contribution : 6.3065 %
||T1||/||T2|| : 3.8544
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 | | 0.684368 |
| 1 1 | 3 4 | 171 | | 0.522377 |
| 1 1 | 6 4 | 174 | | 0.284389 |
| 1 1 | 7 4 | 175 | | -0.281030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.074381 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.061576 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064403 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.071783 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.101019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050226
--------------------------
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 0.0994861618 2.7071561716
2 0.1929935858 5.2516226122
3 0.2325673033 6.3284782449
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.056854524360716
@@ 1 2 -105.963347100371578
@@ 1 3 -105.923773382828756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.1865 % / 0.6907 %
||T1||/||T2|| : 10.6304
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 | | -0.581889 |
| 1 1 | 3 4 | 171 | | 0.667494 |
| 1 1 | 7 4 | 175 | | -0.383351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.020831 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0982 %
Double Excitation Contribution (+/-): 0.2065 % / 1.6953 %
||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 | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.783436 |
| 1 1 | 4 4 | 172 | | 0.537262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.038328 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.053196 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.046551 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.035060 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.034450 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8984 %
Double Excitation Contribution (+/-): 0.1962 % / 1.9054 %
||T1||/||T2|| : 6.8252
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 | | 0.781753 |
| 1 1 | 3 4 | 171 | | 0.424966 |
| 1 1 | 6 4 | 174 | | 0.224337 |
| 1 1 | 7 4 | 175 | | -0.304394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.078384 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.065554 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.039017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028994
*******************************************************************************
--------------------------
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 0.1946197997 5.2958741436
2 0.2692205701 7.3258643702
3 0.3002963270 8.1714787311
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.961720886467319
@@ 2 2 -105.887120116033017
@@ 2 3 -105.856044359122649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5861 %
Double Excitation Contribution : 7.4139 %
||T1||/||T2|| : 3.5339
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 | | 0.771139 |
| 2 1 | 2 4 | 95 | | 0.538536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.082229 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110374 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.097111 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.070218 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.059213 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.080130 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192443
Printed all double excitations greater than 0.054457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5532 %
Double Excitation Contribution : 7.4468 %
||T1||/||T2|| : 3.5254
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 | | -0.552647 |
| 2 1 | 2 4 | 95 | | 0.716497 |
| 2 1 | 4 4 | 97 | | -0.278694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.057648 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.075549 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067803 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.076393 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.106410 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.093289 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7998 %
Double Excitation Contribution : 7.2002 %
||T1||/||T2|| : 3.5901
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 | | 0.932619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.096029 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.128575 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.115104 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.085672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053666
*******************************************************************************
--------------------------
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 0.1911958712 5.2027043116
2 0.2663863594 7.2487415737
3 0.2983366808 8.1181540460
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.965144814897187
@@ 2 2 -105.889954326743151
@@ 2 3 -105.858004005303584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0077 %
Double Excitation Contribution (+/-): 0.1934 % / 1.7989 %
||T1||/||T2|| : 7.0137
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 | | 0.768521 |
| 2 1 | 2 4 | 95 | | 0.576553 |
| 2 1 | 4 4 | 97 | | -0.208684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.039312 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.053251 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.047612 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.034863 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.038578 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.1970 % / 1.8477 %
||T1||/||T2|| : 6.9215
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 | | -0.597237 |
| 2 1 | 2 4 | 95 | | 0.705272 |
| 2 1 | 4 4 | 97 | | -0.303477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.031584 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.042726 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.037892 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036236 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.048106 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.042939 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.031522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9836 %
Double Excitation Contribution (+/-): 0.2013 % / 1.8150 %
||T1||/||T2|| : 6.9710
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 | | 0.955118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.047988 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064506 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.057627 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028400
*******************************************************************************
--------------------------
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 0.1946197997 5.2958741436
2 0.2692205701 7.3258643702
3 0.3002963270 8.1714787311
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.961720886467319
@@ 3 2 -105.887120116033032
@@ 3 3 -105.856044359122492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5861 %
Double Excitation Contribution : 7.4139 %
||T1||/||T2|| : 3.5339
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 | | 0.771139 |
| 3 1 | 2 4 | 95 | | 0.538536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.082229 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110374 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.097111 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.070218 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.059213 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.080130 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192443
Printed all double excitations greater than 0.054457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5532 %
Double Excitation Contribution : 7.4468 %
||T1||/||T2|| : 3.5254
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 | | -0.552647 |
| 3 1 | 2 4 | 95 | | 0.716497 |
| 3 1 | 4 4 | 97 | | -0.278694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.057648 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.075549 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067803 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.076393 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.106410 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.093289 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7998 %
Double Excitation Contribution : 7.2002 %
||T1||/||T2|| : 3.5901
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 | | 0.932619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.096029 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.128575 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.115104 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.085672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053666
*******************************************************************************
--------------------------
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 0.1911958712 5.2027043116
2 0.2663863594 7.2487415737
3 0.2983366808 8.1181540460
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.965144814897187
@@ 3 2 -105.889954326743165
@@ 3 3 -105.858004005303442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0077 %
Double Excitation Contribution (+/-): 0.1934 % / 1.7989 %
||T1||/||T2|| : 7.0137
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 | | 0.768521 |
| 3 1 | 2 4 | 95 | | 0.576553 |
| 3 1 | 4 4 | 97 | | -0.208684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.039312 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.053251 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.047612 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.034863 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.038578 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.1970 % / 1.8477 %
||T1||/||T2|| : 6.9215
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 | | -0.597237 |
| 3 1 | 2 4 | 95 | | 0.705272 |
| 3 1 | 4 4 | 97 | | -0.303477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.031584 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.042726 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.037892 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036236 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.048106 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.042939 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.031522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9836 %
Double Excitation Contribution (+/-): 0.2013 % / 1.8150 %
||T1||/||T2|| : 6.9710
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 | | 0.955118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.047988 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064506 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.057627 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028400
*******************************************************************************
--------------------------
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 0.2964568315 8.0670007426
2 0.5401204896 14.6974261615
3 0.5729155218 15.5898243842
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.859883854670386
@@ 4 2 -105.616220196558544
@@ 4 3 -105.583425164310128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7852 %
Double Excitation Contribution : 7.2148 %
||T1||/||T2|| : 3.5861
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 | | 0.947214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.098818 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.133438 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.117597 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.085101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192650
Printed all double excitations greater than 0.053721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1134 %
Double Excitation Contribution : 6.8866 %
||T1||/||T2|| : 3.6771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.854063 |
| 4 1 | 3 4 | 51 | | -0.389388 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.084027 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.114475 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.102019 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.072403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5304 %
Double Excitation Contribution : 7.4696 %
||T1||/||T2|| : 3.5196
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 | | -0.386619 |
| 4 1 | 3 4 | 51 | | -0.871515 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.061362 |
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.090151 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | -0.122718 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.109389 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | -0.079769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054661
*******************************************************************************
--------------------------
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 0.2963701884 8.0646430657
2 0.5404189444 14.7055475310
3 0.5723675772 15.5749140523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.859970497707437
@@ 4 2 -105.615921741714018
@@ 4 3 -105.583973108940910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9330 %
Double Excitation Contribution (+/-): 0.2055 % / 1.8616 %
||T1||/||T2|| : 6.8832
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 | | 0.973069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.049799 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.067392 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.060104 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.043743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0675 %
Double Excitation Contribution (+/-): 0.1928 % / 1.7397 %
||T1||/||T2|| : 7.1236
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 | | 0.877877 |
| 4 1 | 3 4 | 51 | | -0.397174 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.042534 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.057412 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.050664 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.036901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8775 %
Double Excitation Contribution (+/-): 0.2165 % / 1.9060 %
||T1||/||T2|| : 6.7907
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 | | -0.393827 |
| 4 1 | 3 4 | 51 | | -0.891316 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.030138 |
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.045376 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | 0.061679 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.055057 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | 0.040218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029138
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 : -106.1563406861338876
Iter. 1: Coupled cluster CC3 energy : -106.1698624034414564
Iter. 2: Coupled cluster CC3 energy : -106.1688295822131778
Iter. 3: Coupled cluster CC3 energy : -106.1690763480912523
Iter. 4: Coupled cluster CC3 energy : -106.1693041257544650
Iter. 5: Coupled cluster CC3 energy : -106.1693676835782583
Iter. 6: Coupled cluster CC3 energy : -106.1693519814892568
Iter. 7: Coupled cluster CC3 energy : -106.1693646977327461
Iter. 8: Coupled cluster CC3 energy : -106.1693740670623072
Iter. 9: Coupled cluster CC3 energy : -106.1693714593844504
Iter. 10: Coupled cluster CC3 energy : -106.1693722864730915
Iter. 11: Coupled cluster CC3 energy : -106.1693723725526155
Iter. 12: Coupled cluster CC3 energy : -106.1693722605939882
Iter. 13: Coupled cluster CC3 energy : -106.1693723260219002
Iter. 14: Coupled cluster CC3 energy : -106.1693723656774040
Iter. 15: Coupled cluster CC3 energy : -106.1693723864924550
Iter. 16: Coupled cluster CC3 energy : -106.1693723912577951
CC3 energy converged to within 0.10D-07 is -106.169372391258
Final 2-norm of the CC vector function: 9.77204814D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.1563406861
Total CC3 energy: -106.1693723913
+--------------------------------------------+
! 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= 0.237464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1450049949 3.9457866282
2 0.1966329240 5.3506540443
3 0.2347119767 6.3868377777
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.024367396373336
@@ 1 2 -105.972739467221444
@@ 1 3 -105.934660414517964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6706 %
Double Excitation Contribution : 15.3294 %
||T1||/||T2|| : 2.3502
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 | | 0.628924 |
| 1 1 | 3 4 | 171 | | -0.585179 |
| 1 1 | 7 4 | 175 | | 0.228383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101374 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.225435 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.143626 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120995 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.142046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184033
Printed all double excitations greater than 0.078305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5995 %
Double Excitation Contribution : 13.4005 %
||T1||/||T2|| : 2.5421
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 | | 0.771067 |
| 1 1 | 4 4 | 172 | | 0.478462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129608 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.080455 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.164528 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.141366 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091561 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.100737 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186118
Printed all double excitations greater than 0.073214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8582 %
Double Excitation Contribution : 11.1418 %
||T1||/||T2|| : 2.8240
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 | | 0.666133 |
| 1 1 | 3 4 | 171 | | 0.507430 |
| 1 1 | 6 4 | 174 | | 0.276983 |
| 1 1 | 7 4 | 175 | | -0.276020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.116076 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.075041 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.089241 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.080548 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.104426 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.141154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188529
Printed all double excitations greater than 0.066759
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= 0.234712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145016 3.946098
2 0.196642 5.350896
3 0.234720 6.387045
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.934652801211513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6797 %
Double Excitation Contribution : 15.3203 %
||T1||/||T2|| : 2.3510
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 | | 0.628949 |
| 1 1 | 3 4 | 171 | | -0.585224 |
| 1 1 | 7 4 | 175 | | 0.228391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101322 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.225348 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.143587 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120956 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.142019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184043
Printed all double excitations greater than 0.078282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6087 %
Double Excitation Contribution : 13.3913 %
||T1||/||T2|| : 2.5431
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 | | 0.771116 |
| 1 1 | 4 4 | 172 | | 0.478480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129543 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.080414 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.164452 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.141325 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091549 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.100699 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.186128
Printed all double excitations greater than 0.073188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8658 %
Double Excitation Contribution : 11.1342 %
||T1||/||T2|| : 2.8251
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 | | 0.666181 |
| 1 1 | 3 4 | 171 | | 0.507448 |
| 1 1 | 6 4 | 174 | | 0.276983 |
| 1 1 | 7 4 | 175 | | -0.276012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.116008 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.074998 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.089210 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.080531 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.104380 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.141112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188537
Printed all double excitations greater than 0.066736
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= 0.196642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145112 3.948688
2 0.196706 5.352646
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.972666247546229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8383 %
Double Excitation Contribution : 15.1617 %
||T1||/||T2|| : 2.3655
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 | | 0.629562 |
| 1 1 | 3 4 | 171 | | -0.585726 |
| 1 1 | 7 4 | 175 | | 0.228608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.100570 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.223812 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.142809 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120224 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.141366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184215
Printed all double excitations greater than 0.077876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7577 %
Double Excitation Contribution : 13.2423 %
||T1||/||T2|| : 2.5596
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 | | 0.771846 |
| 1 1 | 4 4 | 172 | | 0.478806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.128477 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.079805 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.163187 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.140474 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091306 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.099988 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.186288
Printed all double excitations greater than 0.072780
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145239 3.952159
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145239 3.952149
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.024133568485325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0370 %
Double Excitation Contribution : 14.9630 %
||T1||/||T2|| : 2.3839
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 | | 0.630257 |
| 1 1 | 3 4 | 171 | | -0.586390 |
| 1 1 | 7 4 | 175 | | 0.228907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.099604 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.221869 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.141828 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.119308 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.140561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.184431
Printed all double excitations greater than 0.077364
--------------------------
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= 0.232567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1039712411 2.8292013891
2 0.1920914378 5.2270739162
3 0.2302021448 6.2641190069
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.065401150129844
@@ 1 2 -105.977280953502643
@@ 1 3 -105.939170246504091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7889 %
Double Excitation Contribution (+/-): 0.2516 % / 0.9595 %
||T1||/||T2|| : 9.0315
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 | | -0.583256 |
| 1 1 | 3 4 | 171 | | 0.664911 |
| 1 1 | 7 4 | 175 | | -0.381156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024866 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025892 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4122 %
Double Excitation Contribution (+/-): 0.3179 % / 3.2699 %
||T1||/||T2|| : 5.1839
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 | | 0.782657 |
| 1 1 | 4 4 | 172 | | 0.528869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.061460 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038401 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.083110 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068547 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044651 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052652 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9864 %
Double Excitation Contribution (+/-): 0.3178 % / 3.6958 %
||T1||/||T2|| : 4.8903
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 | | 0.770789 |
| 1 1 | 3 4 | 171 | | 0.427716 |
| 1 1 | 6 4 | 174 | | 0.224625 |
| 1 1 | 7 4 | 175 | | -0.303412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.121139 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.096729 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.049546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040068
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= 0.230202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103963 2.828980
2 0.192076 5.226664
3 0.230186 6.263676
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.939186532291131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.2516 % / 0.9595 %
||T1||/||T2|| : 9.0314
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 | | -0.583267 |
| 1 1 | 3 4 | 171 | | 0.664905 |
| 1 1 | 7 4 | 175 | | -0.381151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024867 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025892 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4122 %
Double Excitation Contribution (+/-): 0.3179 % / 3.2699 %
||T1||/||T2|| : 5.1839
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 | | 0.782656 |
| 1 1 | 4 4 | 172 | | 0.528869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.061460 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038401 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.083110 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068547 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044651 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052652 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9864 %
Double Excitation Contribution (+/-): 0.3178 % / 3.6958 %
||T1||/||T2|| : 4.8903
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 | | 0.770773 |
| 1 1 | 3 4 | 171 | | 0.427732 |
| 1 1 | 6 4 | 174 | | 0.224628 |
| 1 1 | 7 4 | 175 | | -0.303422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.121139 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.096728 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.049545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040068
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= 0.192076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103925 2.827950
2 0.192113 5.227658
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.977259471794270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2502 % / 0.9543 %
||T1||/||T2|| : 9.0567
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 | | -0.583336 |
| 1 1 | 3 4 | 171 | | 0.664917 |
| 1 1 | 7 4 | 175 | | -0.381108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024732 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025813 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4593 %
Double Excitation Contribution (+/-): 0.3148 % / 3.2259 %
||T1||/||T2|| : 5.2195
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 | | 0.782857 |
| 1 1 | 4 4 | 172 | | 0.528966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.060859 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038031 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.082363 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068051 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044489 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052204 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.037633
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103828 2.825312
Converged root to diff. 0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.065544090339003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.2474 % / 0.9430 %
||T1||/||T2|| : 9.1108
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 | | -0.583427 |
| 1 1 | 3 4 | 171 | | 0.664967 |
| 1 1 | 7 4 | 175 | | -0.381064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024425 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025632 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
*******************************************************************************
--------------------------
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= 0.300296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916270589 5.2144375237
2 0.2663238958 7.2470418529
3 0.2976250815 8.0987904437
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.977745332397973
@@ 2 2 -105.903048495458705
@@ 2 3 -105.871747309740002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4292 %
Double Excitation Contribution : 13.5708 %
||T1||/||T2|| : 2.5236
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 | | 0.741703 |
| 2 1 | 2 4 | 95 | | 0.524623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125654 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165702 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138237 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086277 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087768 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116412 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.185935
Printed all double excitations greater than 0.073677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4049 %
Double Excitation Contribution : 13.5951 %
||T1||/||T2|| : 2.5210
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 | | -0.535732 |
| 2 1 | 2 4 | 95 | | 0.687921 |
| 2 1 | 4 4 | 97 | | -0.271148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090750 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118106 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099634 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113881 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153614 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127955 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.185908
Printed all double excitations greater than 0.073743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1313 %
Double Excitation Contribution : 12.8687 %
||T1||/||T2|| : 2.6021
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 | | 0.901252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144158 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189089 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159863 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186688
Printed all double excitations greater than 0.071746
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= 0.297625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191636 5.214672
2 0.266332 7.247272
3 0.297632 8.098981
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.871740305995871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4388 %
Double Excitation Contribution : 13.5612 %
||T1||/||T2|| : 2.5247
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 | | 0.741744 |
| 2 1 | 2 4 | 95 | | 0.524655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125583 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165625 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138190 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086261 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087730 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116369 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.185945
Printed all double excitations greater than 0.073651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4144 %
Double Excitation Contribution : 13.5856 %
||T1||/||T2|| : 2.5220
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 | | -0.535770 |
| 2 1 | 2 4 | 95 | | 0.687961 |
| 2 1 | 4 4 | 97 | | -0.271145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090694 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118043 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099599 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113830 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153553 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127921 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.185919
Printed all double excitations greater than 0.073717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1395 %
Double Excitation Contribution : 12.8605 %
||T1||/||T2|| : 2.6030
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 | | 0.901295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144089 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189014 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159819 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186697
Printed all double excitations greater than 0.071723
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= 0.266332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191689 5.216126
2 0.266382 7.248635
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.902989945206798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5678 %
Double Excitation Contribution : 13.4322 %
||T1||/||T2|| : 2.5387
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 | | 0.742353 |
| 2 1 | 2 4 | 95 | | 0.524989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124692 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.164531 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.137450 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086058 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087209 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.115739 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.095575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.186084
Printed all double excitations greater than 0.073300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5423 %
Double Excitation Contribution : 13.4577 %
||T1||/||T2|| : 2.5359
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 | | -0.536189 |
| 2 1 | 2 4 | 95 | | 0.688491 |
| 2 1 | 4 4 | 97 | | -0.271264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.089981 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.117142 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.098986 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113121 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.152721 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127367 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.186056
Printed all double excitations greater than 0.073370
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191818 5.219640
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191818 5.219630
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.977554513829602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8520 %
Double Excitation Contribution : 13.1480 %
||T1||/||T2|| : 2.5702
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 | | 0.743728 |
| 2 1 | 2 4 | 95 | | 0.525660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.122750 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.162143 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.135824 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.085592 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.086050 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.114327 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.094601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.186389
Printed all double excitations greater than 0.072520
*******************************************************************************
--------------------------
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= 0.298337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895547672 5.1580475981
2 0.2644398829 7.1957752537
3 0.2964646311 8.0672129815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.979817624094281
@@ 2 2 -105.904932508371630
@@ 2 3 -105.872907760158228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1486 %
Double Excitation Contribution (+/-): 0.3000 % / 3.5513 %
||T1||/||T2|| : 4.9965
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 | | 0.765227 |
| 2 1 | 2 4 | 95 | | 0.567457 |
| 2 1 | 4 4 | 97 | | -0.203105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063611 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084016 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070488 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044420 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044531 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059389 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution (+/-): 0.3141 % / 3.6016 %
||T1||/||T2|| : 4.9536
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 | | -0.584368 |
| 2 1 | 2 4 | 95 | | 0.705009 |
| 2 1 | 4 4 | 97 | | -0.300477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050189 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066173 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055524 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056632 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074463 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062631 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2442 %
Double Excitation Contribution (+/-): 0.3108 % / 3.4450 %
||T1||/||T2|| : 5.0621
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 | | 0.946920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038760
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= 0.296465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189542 5.157708
2 0.264427 7.195430
3 0.296453 8.066892
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.872919539791312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1486 %
Double Excitation Contribution (+/-): 0.3000 % / 3.5514 %
||T1||/||T2|| : 4.9965
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 | | 0.765239 |
| 2 1 | 2 4 | 95 | | 0.567443 |
| 2 1 | 4 4 | 97 | | -0.203099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063613 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084017 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070489 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044421 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044530 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059387 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution (+/-): 0.3141 % / 3.6016 %
||T1||/||T2|| : 4.9536
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 | | -0.584350 |
| 2 1 | 2 4 | 95 | | 0.705021 |
| 2 1 | 4 4 | 97 | | -0.300481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050188 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066171 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055522 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056633 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074464 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062633 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2442 %
Double Excitation Contribution (+/-): 0.3108 % / 3.4450 %
||T1||/||T2|| : 5.0621
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 | | 0.946920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038760
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= 0.264427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189591 5.159026
2 0.264482 7.196914
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.904890668341380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1941 %
Double Excitation Contribution (+/-): 0.2975 % / 3.5084 %
||T1||/||T2|| : 5.0274
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 | | 0.765344 |
| 2 1 | 2 4 | 95 | | 0.567659 |
| 2 1 | 4 4 | 97 | | -0.203206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063044 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.083330 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070028 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044274 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044170 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058961 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1290 %
Double Excitation Contribution (+/-): 0.3112 % / 3.5598 %
||T1||/||T2|| : 4.9833
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 | | -0.584686 |
| 2 1 | 2 4 | 95 | | 0.705046 |
| 2 1 | 4 4 | 97 | | -0.300474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.049749 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.065647 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055165 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056206 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.073924 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062265 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039350
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189680 5.161467
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.979691967118981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2873 %
Double Excitation Contribution (+/-): 0.2923 % / 3.4204 %
||T1||/||T2|| : 5.0926
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 | | 0.765670 |
| 2 1 | 2 4 | 95 | | 0.567953 |
| 2 1 | 4 4 | 97 | | -0.203362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.061902 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.081939 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.069079 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.043966 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043418 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058062 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038537
*******************************************************************************
--------------------------
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= 0.300296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916270589 5.2144375237
2 0.2663238958 7.2470418529
3 0.2976250815 8.0987904437
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.977745332397973
@@ 3 2 -105.903048495458691
@@ 3 3 -105.871747309740044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4292 %
Double Excitation Contribution : 13.5708 %
||T1||/||T2|| : 2.5236
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 | | 0.741703 |
| 3 1 | 2 4 | 95 | | 0.524623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125654 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165702 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138237 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086277 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087768 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116412 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.185935
Printed all double excitations greater than 0.073677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4049 %
Double Excitation Contribution : 13.5951 %
||T1||/||T2|| : 2.5210
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 | | -0.535732 |
| 3 1 | 2 4 | 95 | | 0.687921 |
| 3 1 | 4 4 | 97 | | -0.271148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090750 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118106 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099634 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113881 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153614 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127955 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.185908
Printed all double excitations greater than 0.073743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1313 %
Double Excitation Contribution : 12.8687 %
||T1||/||T2|| : 2.6021
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 | | 0.901252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144158 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189089 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159863 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186688
Printed all double excitations greater than 0.071746
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= 0.297625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191636 5.214672
2 0.266332 7.247272
3 0.297632 8.098981
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.871740305995914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4388 %
Double Excitation Contribution : 13.5612 %
||T1||/||T2|| : 2.5247
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 | | 0.741744 |
| 3 1 | 2 4 | 95 | | 0.524655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125583 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165625 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138190 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086261 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087730 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116369 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.185945
Printed all double excitations greater than 0.073651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4144 %
Double Excitation Contribution : 13.5856 %
||T1||/||T2|| : 2.5220
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 | | -0.535770 |
| 3 1 | 2 4 | 95 | | 0.687961 |
| 3 1 | 4 4 | 97 | | -0.271145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090694 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118043 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099599 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113830 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153553 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127921 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.185919
Printed all double excitations greater than 0.073717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1395 %
Double Excitation Contribution : 12.8605 %
||T1||/||T2|| : 2.6030
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 | | 0.901295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144089 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189014 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159819 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186697
Printed all double excitations greater than 0.071723
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= 0.266332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191689 5.216126
2 0.266382 7.248635
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.902989945206784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5678 %
Double Excitation Contribution : 13.4322 %
||T1||/||T2|| : 2.5387
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 | | 0.742353 |
| 3 1 | 2 4 | 95 | | 0.524989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124692 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.164531 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.137450 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086058 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087209 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.115739 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.095575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.186084
Printed all double excitations greater than 0.073300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5423 %
Double Excitation Contribution : 13.4577 %
||T1||/||T2|| : 2.5359
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 | | -0.536189 |
| 3 1 | 2 4 | 95 | | 0.688491 |
| 3 1 | 4 4 | 97 | | -0.271264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.089981 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.117142 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.098986 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113121 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.152721 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127367 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.186056
Printed all double excitations greater than 0.073370
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191818 5.219640
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191818 5.219630
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.977554513829602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8520 %
Double Excitation Contribution : 13.1480 %
||T1||/||T2|| : 2.5702
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 | | 0.743728 |
| 3 1 | 2 4 | 95 | | 0.525660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.122750 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.162143 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.135824 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.085592 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.086050 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.114327 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.094601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.186389
Printed all double excitations greater than 0.072520
*******************************************************************************
--------------------------
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= 0.298337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895547672 5.1580475981
2 0.2644398829 7.1957752537
3 0.2964646311 8.0672129815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.979817624094281
@@ 3 2 -105.904932508371616
@@ 3 3 -105.872907760158270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1486 %
Double Excitation Contribution (+/-): 0.3000 % / 3.5513 %
||T1||/||T2|| : 4.9965
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 | | 0.765227 |
| 3 1 | 2 4 | 95 | | 0.567457 |
| 3 1 | 4 4 | 97 | | -0.203105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063611 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084016 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070488 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044420 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044531 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059389 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution (+/-): 0.3141 % / 3.6016 %
||T1||/||T2|| : 4.9536
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 | | -0.584368 |
| 3 1 | 2 4 | 95 | | 0.705009 |
| 3 1 | 4 4 | 97 | | -0.300477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050189 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066173 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055524 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056632 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074463 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062631 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2442 %
Double Excitation Contribution (+/-): 0.3108 % / 3.4450 %
||T1||/||T2|| : 5.0621
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 | | 0.946920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038760
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= 0.296465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189542 5.157708
2 0.264427 7.195430
3 0.296453 8.066892
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.872919539791368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1486 %
Double Excitation Contribution (+/-): 0.3000 % / 3.5514 %
||T1||/||T2|| : 4.9965
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 | | 0.765239 |
| 3 1 | 2 4 | 95 | | 0.567443 |
| 3 1 | 4 4 | 97 | | -0.203099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063613 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084017 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070489 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044421 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044530 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059387 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution (+/-): 0.3141 % / 3.6016 %
||T1||/||T2|| : 4.9536
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 | | -0.584350 |
| 3 1 | 2 4 | 95 | | 0.705021 |
| 3 1 | 4 4 | 97 | | -0.300481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050188 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066171 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055522 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056633 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074464 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062633 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2442 %
Double Excitation Contribution (+/-): 0.3108 % / 3.4450 %
||T1||/||T2|| : 5.0621
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 | | 0.946920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038760
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= 0.264427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189591 5.159026
2 0.264482 7.196914
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.904890668341352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1941 %
Double Excitation Contribution (+/-): 0.2975 % / 3.5084 %
||T1||/||T2|| : 5.0274
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 | | 0.765344 |
| 3 1 | 2 4 | 95 | | 0.567659 |
| 3 1 | 4 4 | 97 | | -0.203206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063044 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.083330 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070028 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044274 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044170 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058961 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1290 %
Double Excitation Contribution (+/-): 0.3112 % / 3.5598 %
||T1||/||T2|| : 4.9833
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 | | -0.584686 |
| 3 1 | 2 4 | 95 | | 0.705046 |
| 3 1 | 4 4 | 97 | | -0.300474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.049749 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.065647 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055165 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056206 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.073924 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062265 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039350
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189680 5.161467
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.979691967118981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2873 %
Double Excitation Contribution (+/-): 0.2923 % / 3.4204 %
||T1||/||T2|| : 5.0926
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 | | 0.765670 |
| 3 1 | 2 4 | 95 | | 0.567953 |
| 3 1 | 4 4 | 97 | | -0.203362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.061902 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.081939 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.069079 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.043966 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043418 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058062 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038537
*******************************************************************************
--------------------------
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= 0.572916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2934347797 7.9847665314
2 0.5377420850 14.6327064818
3 0.5614033159 15.2765613255
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.875937611542383
@@ 4 2 -105.631630306221837
@@ 4 3 -105.607969075365162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6421 %
Double Excitation Contribution : 14.3579 %
||T1||/||T2|| : 2.4423
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 | | 0.909888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.159742 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.209760 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.173637 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.185086
Printed all double excitations greater than 0.075784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6286 %
Double Excitation Contribution : 12.3714 %
||T1||/||T2|| : 2.6614
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 | | 0.832137 |
| 4 1 | 3 4 | 51 | | -0.371788 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.127479 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.168385 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140957 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187220
Printed all double excitations greater than 0.070346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7896 %
Double Excitation Contribution : 16.2104 %
||T1||/||T2|| : 2.2735
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 | | -0.516945 |
| 2 3 | 2 1 | 97 | | -0.356675 |
| 3 2 | 1 1 | 65 | | -0.516955 |
| 3 2 | 2 1 | 66 | | -0.356665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.103338 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.083279 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.101977 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.131506 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.103341 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.083276 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.101975 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.131503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.183073
Printed all double excitations greater than 0.080524
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= 0.561403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293461 7.985484
2 0.537756 14.633096
3 0.561632 15.282797
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= 0.561632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293460 7.985454
2 0.537756 14.633081
3 0.561630 15.282734
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.607742231146005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7088 %
Double Excitation Contribution : 14.2912 %
||T1||/||T2|| : 2.4489
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 | | 0.910242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.159209 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.209130 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.173224 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.185158
Printed all double excitations greater than 0.075607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6699 %
Double Excitation Contribution : 12.3301 %
||T1||/||T2|| : 2.6665
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 | | 0.832321 |
| 4 1 | 3 4 | 51 | | -0.371861 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.127195 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.168053 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140744 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187264
Printed all double excitations greater than 0.070229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9495 %
Double Excitation Contribution : 16.0505 %
||T1||/||T2|| : 2.2870
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 | | -0.517160 |
| 2 3 | 2 1 | 97 | | -0.357266 |
| 3 2 | 1 1 | 65 | | -0.517162 |
| 3 2 | 2 1 | 66 | | -0.357266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.102700 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.082810 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.101059 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.130440 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.102700 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.082810 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.101059 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.130439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.183248
Printed all double excitations greater than 0.080126
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= 0.537756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293513 7.986901
2 0.537786 14.633891
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.631586770442084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8420 %
Double Excitation Contribution : 14.1580 %
||T1||/||T2|| : 2.4623
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 | | 0.910947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.158137 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.207866 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.172398 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.185302
Printed all double excitations greater than 0.075254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7527 %
Double Excitation Contribution : 12.2473 %
||T1||/||T2|| : 2.6768
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 | | 0.832683 |
| 4 1 | 3 4 | 51 | | -0.372023 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.126626 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.167386 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140314 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.187353
Printed all double excitations greater than 0.069992
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293943 7.998584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293941 7.998553
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.875430965448189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9593 %
Double Excitation Contribution : 13.0407 %
||T1||/||T2|| : 2.5823
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 | | 0.916853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.149110 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.197067 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.165178 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.104390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.186504
Printed all double excitations greater than 0.072224
*******************************************************************************
--------------------------
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= 0.572368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2937796642 7.9941513159
2 0.5385963898 14.6559532961
3 0.5593332464 15.2202318681
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.875592727046481
@@ 4 2 -105.630776001487391
@@ 4 3 -105.610039144899829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6574 %
Double Excitation Contribution (+/-): 0.3519 % / 3.9907 %
||T1||/||T2|| : 4.6934
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 | | 0.961886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.084287 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.110683 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.091676 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3685 %
Double Excitation Contribution (+/-): 0.2973 % / 3.3342 %
||T1||/||T2|| : 5.1514
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 | | 0.873187 |
| 4 1 | 3 4 | 51 | | -0.389823 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066809 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087943 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.073228 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4539 %
Double Excitation Contribution (+/-): 3.2081 % / 4.3381 %
||T1||/||T2|| : 3.5003
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 | | -0.531891 |
| 2 3 | 2 1 | 97 | | -0.384576 |
| 3 2 | 1 1 | 65 | | -0.531682 |
| 3 2 | 2 1 | 66 | | -0.384447 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.064846 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.067723 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.064872 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054940
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= 0.559333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293803 7.994774
2 0.538607 14.656240
3 0.559579 15.226911
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= 0.559579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293805 7.994830
2 0.538608 14.656279
3 0.559582 15.226993
Converged root to diff. -0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.609790690196576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution (+/-): 0.3501 % / 3.9676 %
||T1||/||T2|| : 4.7075
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 | | 0.962008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.083936 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.110280 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.091425 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3830 %
Double Excitation Contribution (+/-): 0.2961 % / 3.3209 %
||T1||/||T2|| : 5.1621
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 | | 0.873236 |
| 4 1 | 3 4 | 51 | | -0.389861 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066626 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087730 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.073090 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5641 %
Double Excitation Contribution (+/-): 3.1486 % / 4.2874 %
||T1||/||T2|| : 3.5282
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 | | -0.531915 |
| 2 3 | 2 1 | 97 | | -0.385026 |
| 3 2 | 1 1 | 65 | | -0.531727 |
| 3 2 | 2 1 | 66 | | -0.384899 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.064094 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.067104 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.064117 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.067127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054538
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= 0.538608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293847 7.995970
2 0.538631 14.656891
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.630741523637170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7234 %
Double Excitation Contribution (+/-): 0.3476 % / 3.9291 %
||T1||/||T2|| : 4.7310
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 | | 0.962209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.083370 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.109595 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.090969 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195677
Printed all double excitations greater than 0.041360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4075 %
Double Excitation Contribution (+/-): 0.2947 % / 3.2978 %
||T1||/||T2|| : 5.1804
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 | | 0.873318 |
| 4 1 | 3 4 | 51 | | -0.389897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066326 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087363 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.072835 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037908
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294248 8.006883
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294250 8.006955
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.875122217193763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1026 %
Double Excitation Contribution (+/-): 0.3228 % / 3.5746 %
||T1||/||T2|| : 4.9657
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 | | 0.964085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.078041 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.103181 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.086701 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.054885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039484
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7585827803
Total MP2 energy: -106.1582994316
Total CC2 energy: -106.1651759799
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413417 | 3.84610 | 31020.915 | 90.01 |
| ^1A1 | 2 | 0.1781789 | 4.84850 | 39105.752 | 89.25 |
| ^1A1 | 3 | 0.2134988 | 5.80960 | 46857.581 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1003067 | 2.72948 | 22014.765 | 98.90 |
| ^3A1 | 2 | 0.1766235 | 4.80617 | 38764.372 | 97.11 |
| ^3A1 | 3 | 0.2075070 | 5.64655 | 45542.512 | 96.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1743771 | 4.74504 | 38271.350 | 89.08 |
| ^1B1 | 2 | 0.2459069 | 6.69147 | 53970.331 | 88.67 |
| ^1B1 | 3 | 0.2810122 | 7.64673 | 61675.047 | 89.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1745028 | 4.74846 | 38298.927 | 96.98 |
| ^3B1 | 2 | 0.2451012 | 6.66954 | 53793.493 | 96.75 |
| ^3B1 | 3 | 0.2815084 | 7.66023 | 61783.956 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1743771 | 4.74504 | 38271.350 | 89.08 |
| ^1B2 | 2 | 0.2459069 | 6.69147 | 53970.331 | 88.67 |
| ^1B2 | 3 | 0.2810122 | 7.64673 | 61675.047 | 89.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1745028 | 4.74846 | 38298.927 | 96.98 |
| ^3B2 | 2 | 0.2451012 | 6.66954 | 53793.493 | 96.75 |
| ^3B2 | 3 | 0.2815084 | 7.66023 | 61783.956 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2765190 | 7.52446 | 60688.901 | 89.65 |
| ^1A2 | 2 | 0.5240270 | 14.25950 | 115010.639 | 88.59 |
| ^1A2 | 3 | 0.5253179 | 14.29463 | 115293.949 | 88.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2780532 | 7.56621 | 61025.617 | 96.92 |
| ^3A2 | 2 | 0.5231047 | 14.23440 | 114808.208 | 95.06 |
| ^3A2 | 3 | 0.5254625 | 14.29856 | 115325.677 | 94.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.0238342892
2 ^1A1 -105.9869970606
3 ^1A1 -105.9516771312
1 ^3A1 -106.0648693283
2 ^3A1 -105.9885525026
3 ^3A1 -105.9576690228
1 ^1B1 -105.9907988774
2 ^1B1 -105.9192690577
3 ^1B1 -105.8841637850
1 ^3B1 -105.9906732286
2 ^3B1 -105.9200747882
3 ^3B1 -105.8836675622
1 ^1B2 -105.9907988774
2 ^1B2 -105.9192690577
3 ^1B2 -105.8841637850
1 ^3B2 -105.9906732286
2 ^3B2 -105.9200747882
3 ^3B2 -105.8836675622
1 ^1A2 -105.8886569985
2 ^1A2 -105.6411489482
3 ^1A2 -105.6398580901
1 ^3A2 -105.8871228082
2 ^3A2 -105.6420712894
3 ^3A2 -105.6397135295
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.1651759799
Total CCSD energy: -106.1563406861
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1515381 | 4.12356 | 33258.769 | 91.28 |
| ^1A1 | 2 | 0.2000815 | 5.44449 | 43912.816 | 92.57 |
| ^1A1 | 3 | 0.2374644 | 6.46173 | 52117.409 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0994862 | 2.70716 | 21834.688 | 99.12 |
| ^3A1 | 2 | 0.1929936 | 5.25162 | 42357.196 | 98.10 |
| ^3A1 | 3 | 0.2325673 | 6.32848 | 51042.623 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1946198 | 5.29587 | 42714.108 | 92.59 |
| ^1B1 | 2 | 0.2692206 | 7.32586 | 59087.085 | 92.55 |
| ^1B1 | 3 | 0.3002963 | 8.17148 | 65907.425 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1911959 | 5.20270 | 41962.643 | 98.01 |
| ^3B1 | 2 | 0.2663864 | 7.24874 | 58465.047 | 97.96 |
| ^3B1 | 3 | 0.2983367 | 8.11815 | 65477.332 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1946198 | 5.29587 | 42714.108 | 92.59 |
| ^1B2 | 2 | 0.2692206 | 7.32586 | 59087.085 | 92.55 |
| ^1B2 | 3 | 0.3002963 | 8.17148 | 65907.425 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1911959 | 5.20270 | 41962.643 | 98.01 |
| ^3B2 | 2 | 0.2663864 | 7.24874 | 58465.047 | 97.96 |
| ^3B2 | 3 | 0.2983367 | 8.11815 | 65477.332 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2964568 | 8.06700 | 65064.753 | 92.79 |
| ^1A2 | 2 | 0.5401205 | 14.69743 | 118542.744 | 93.11 |
| ^1A2 | 3 | 0.5729155 | 15.58982 | 125740.422 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2963702 | 8.06464 | 65045.737 | 97.93 |
| ^3A2 | 2 | 0.5404189 | 14.70555 | 118608.248 | 98.07 |
| ^3A2 | 3 | 0.5723676 | 15.57491 | 125620.162 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.0048025820
2 ^1A1 -105.9562591705
3 ^1A1 -105.9188762944
1 ^3A1 -106.0568545244
2 ^3A1 -105.9633471004
3 ^3A1 -105.9237733828
1 ^1B1 -105.9617208865
2 ^1B1 -105.8871201160
3 ^1B1 -105.8560443591
1 ^3B1 -105.9651448149
2 ^3B1 -105.8899543267
3 ^3B1 -105.8580040053
1 ^1B2 -105.9617208865
2 ^1B2 -105.8871201160
3 ^1B2 -105.8560443591
1 ^3B2 -105.9651448149
2 ^3B2 -105.8899543267
3 ^3B2 -105.8580040053
1 ^1A2 -105.8598838547
2 ^1A2 -105.6162201966
3 ^1A2 -105.5834251643
1 ^3A2 -105.8599704977
2 ^3A2 -105.6159217417
3 ^3A2 -105.5839731089
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.1563406861
Total CC3 energy: -106.1693723913
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1452388 | 3.95215 | 31876.237 | 85.04 |
| ^1A1 | 2 | 0.1967061 | 5.35265 | 43172.008 | 86.76 |
| ^1A1 | 3 | 0.2347196 | 6.38704 | 51514.995 | 88.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1038283 | 2.82531 | 22787.678 | 98.81 |
| ^3A1 | 2 | 0.1921129 | 5.22766 | 42163.912 | 96.46 |
| ^3A1 | 3 | 0.2301859 | 6.26368 | 50519.956 | 95.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1918179 | 5.21963 | 42099.158 | 86.85 |
| ^1B1 | 2 | 0.2663824 | 7.24864 | 58464.189 | 86.54 |
| ^1B1 | 3 | 0.2976321 | 8.09898 | 65322.692 | 87.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1896804 | 5.16147 | 41630.041 | 96.29 |
| ^3B1 | 2 | 0.2644817 | 7.19691 | 58047.028 | 96.13 |
| ^3B1 | 3 | 0.2964529 | 8.06689 | 65063.880 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1918179 | 5.21963 | 42099.158 | 86.85 |
| ^1B2 | 2 | 0.2663824 | 7.24864 | 58464.189 | 86.54 |
| ^1B2 | 3 | 0.2976321 | 8.09898 | 65322.692 | 87.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1896804 | 5.16147 | 41630.041 | 96.29 |
| ^3B2 | 2 | 0.2644817 | 7.19691 | 58047.028 | 96.13 |
| ^3B2 | 3 | 0.2964529 | 8.06689 | 65063.880 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2939414 | 7.99855 | 64512.685 | 86.96 |
| ^1A2 | 2 | 0.5377856 | 14.63389 | 118030.300 | 87.75 |
| ^1A2 | 3 | 0.5616302 | 15.28273 | 123263.571 | 83.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2942502 | 8.00695 | 64580.448 | 96.10 |
| ^3A2 | 2 | 0.5386309 | 14.65689 | 118215.810 | 96.41 |
| ^3A2 | 3 | 0.5595817 | 15.22699 | 122813.986 | 92.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.0241335685
2 ^1A1 -105.9726662475
3 ^1A1 -105.9346528012
1 ^3A1 -106.0655440903
2 ^3A1 -105.9772594718
3 ^3A1 -105.9391865323
1 ^1B1 -105.9775545138
2 ^1B1 -105.9029899452
3 ^1B1 -105.8717403060
1 ^3B1 -105.9796919671
2 ^3B1 -105.9048906683
3 ^3B1 -105.8729195398
1 ^1B2 -105.9775545138
2 ^1B2 -105.9029899452
3 ^1B2 -105.8717403060
1 ^3B2 -105.9796919671
2 ^3B2 -105.9048906683
3 ^3B2 -105.8729195398
1 ^1A2 -105.8754309654
2 ^1A2 -105.6315867704
3 ^1A2 -105.6077422311
1 ^3A2 -105.8751222172
2 ^3A2 -105.6307415236
3 ^3A2 -105.6097906902
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 53846.144 13563.605
Date and time (Linux) : Thu Jan 23 11:16:45 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 57 minutes 33 seconds
Total wall time used in DALTON: 3 hours 46 minutes 6 seconds
Date and time (Linux) : Thu Jan 23 11:16:45 2020
Host name : nazare013.cluster
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