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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-13.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 07:31:30 2020
Host name : nazare065.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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 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 0.30727152 0.78100626 2.60515647
Time used in DERHAM is 0.17 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 4.91 seconds
Total CPU time used in HERMIT: 5.31 seconds
Total wall time used in HERMIT: 1.59 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
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:32 2020
Host name : nazare065.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 1.13 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -104.534403421 4.95D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.910973
@ MULPOP Li 0.94; F -0.94;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.217027256 9.81D-01 -6.83D-01 4 1 1 0
Virial theorem: -V/T = 1.945373
@ MULPOP Li 0.10; F -0.10;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.328197944 3.94D-01 -1.11D-01 4 1 1 0
Virial theorem: -V/T = 1.945362
@ MULPOP Li -0.16; F 0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.378517252 3.30D-01 -5.03D-02 4 1 1 0
Virial theorem: -V/T = 1.954371
@ MULPOP Li -0.34; F 0.34;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.398684224 2.18D-01 -2.02D-02 4 1 1 0
Virial theorem: -V/T = 1.954529
@ MULPOP Li -0.41; F 0.41;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.419749118 1.10D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.958187
@ MULPOP Li -0.58; F 0.58;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.421635804 3.23D-02 -1.89D-03 4 1 1 0
Virial theorem: -V/T = 1.957774
@ MULPOP Li -0.61; F 0.61;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.421992701 1.20D-02 -3.57D-04 4 1 1 0
Virial theorem: -V/T = 1.958161
@ MULPOP Li -0.63; F 0.63;
-----------------------------------------------------------------------------
@ 9 -105.422016835 1.58D-03 -2.41D-05 4 1 1 0
Virial theorem: -V/T = 1.958117
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 10 -105.422017739 4.02D-04 -9.05D-07 4 1 1 0
Virial theorem: -V/T = 1.958100
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 11 -105.422017765 1.61D-04 -2.55D-08 4 1 1 0
Virial theorem: -V/T = 1.958112
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 12 -105.422017766 2.03D-05 -1.08D-09 4 1 1 0
Virial theorem: -V/T = 1.958109
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 13 -105.422017766 3.35D-06 -8.46D-11 4 1 1 0
Virial theorem: -V/T = 1.958109
@ MULPOP Li -0.64; F 0.64;
-----------------------------------------------------------------------------
@ 14 -105.422017766 3.56D-07 -2.42D-12 4 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -105.422017766040 3.56D-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 -26.43837269 -3.13776712 -1.42914521 -0.28663348 0.02651417
0.03626665 0.09839579 0.12709443 0.17439621 0.18023333
0.23200684 0.33047394 0.42694422 0.46855784 0.47250386
0.49772128 0.56259243 0.70924836 0.86753862 0.96355755
0.98363083 1.14721610 1.18476126 1.26358878
2 B1 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495
0.47379047 0.49614758 0.50039619 0.71504368 0.98974506
1.13819438 1.25721544 1.27939281 1.36211409 1.38179308
1.78413625 2.19300894 2.59734269 3.70110407 4.02351878
4.68668015
3 B2 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495
0.47379047 0.49614758 0.50039619 0.71504368 0.98974506
1.13819438 1.25721544 1.27939281 1.36211409 1.38179308
1.78413625 2.19300894 2.59734269 3.70110407 4.02351878
4.68668015
4 A2 0.17439621 0.47250386 0.49772128 0.98363083 1.18476126
1.26358878 1.34225087 1.92433774 2.57803043 4.78424388
5.99306301 11.59090125 11.79555907 14.99461443 15.36496951
31.75522257
E(LUMO) : 0.02651417 au (symmetry 1)
- E(HOMO) : -0.28663348 au (symmetry 1)
------------------------------------------
gap : 0.31314765 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.394 1.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.422017766040
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -126.191248535271
@ Final gradient norm: 0.000000356080
Date and time (Linux) : Thu Jan 23 07:31:33 2020
Host name : nazare065.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 -0.0022 -1.0365 0.1529 0.0948 -0.0469 0.0024 -0.0456
2 Li :s -0.0026 -0.2576 -0.3621 0.6199 -0.2058 -0.0582 -0.3703
3 Li :s -0.0038 -0.6431 -0.0997 -0.1364 -23.8167 -1.3375 43.7851
4 Li :s -0.0018 -0.5158 -0.0483 0.2554 44.8688 -4.9871 -76.0143
5 Li :s 0.0000 0.0162 0.0013 -0.0470 -5.3826 0.2484 6.3400
6 Li :pz -0.0006 -0.2296 -0.0718 0.4668 -0.0728 -0.0282 -0.1353
7 Li :pz 0.0007 0.2891 0.0931 -0.0148 0.9515 -2.7119 -0.0280
8 Li :pz 0.0000 0.0051 0.0017 -0.0263 0.1439 -1.0739 0.7225
9 Li :pz -0.0000 -0.0009 -0.0004 0.0013 -0.0826 1.4888 -0.4271
10 Li :dxx 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060
11 Li :dyy 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060
12 Li :dzz 0.0000 -0.0091 0.0025 0.0338 0.0689 -0.1892 0.1054
13 Li :dxx 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997
14 Li :dyy 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997
15 Li :dzz 0.0010 0.1918 0.0234 -0.0545 -0.4995 0.8533 -0.1931
16 Li :dxx 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782
17 Li :dyy 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782
18 Li :dzz 0.0003 0.0803 0.0070 -0.0928 -4.8949 0.6807 8.6595
19 Li :fxxz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532
20 Li :fyyz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532
21 Li :fzzz -0.0002 -0.0383 -0.0099 0.0373 -0.0641 0.0844 0.0558
22 Li :fxxz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636
23 Li :fyyz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636
24 Li :fzzz -0.0000 -0.0179 -0.0074 -0.0006 -0.0836 0.3035 -0.0395
25 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171
26 Li :g500 -0.0001 -0.0056 -0.0003 -0.0022 0.0126 -0.0090 -0.0341
27 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231
28 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171
29 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231
30 Li :g500 -0.0000 -0.0073 -0.0006 0.0037 0.0140 -0.0411 0.0434
31 F :s -1.0016 0.0108 0.0047 0.0027 -0.0005 0.0030 -0.0024
32 F :s -0.0090 -0.4070 -0.8800 0.3161 -0.0339 -0.0210 -0.0581
33 F :s -0.0012 -0.0510 -0.0080 0.0357 -0.0074 -0.0512 0.0325
34 F :s 0.0023 0.1808 -0.0325 -0.0583 -0.1456 0.0559 0.4106
35 F :s 0.0067 0.5231 -0.0424 -0.3650 -0.3446 2.6211 -1.3467
36 F :pz 0.0061 0.2904 -0.3207 -0.7651 0.1850 0.0152 0.2983
37 F :pz -0.0021 0.0172 0.0015 -0.0322 -0.0489 0.0453 0.0919
38 F :pz -0.0024 -0.1743 0.1053 0.0455 0.2459 -0.2091 -0.3619
39 F :pz -0.0018 -0.1431 0.0567 -0.0699 0.0915 -0.2443 0.2322
45 F :dzz 0.0014 -0.0328 0.0051 0.0146 -0.0008 -0.0044 0.0021
46 F :dxx -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875
47 F :dyy -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875
48 F :dzz -0.0004 0.0087 -0.0036 -0.0183 -0.0265 -0.0244 0.1073
52 F :fxxz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343
53 F :fyyz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343
54 F :fzzz -0.0000 0.0043 -0.0061 -0.0040 -0.0197 0.0142 0.0333
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0328 -0.0000 -0.0978 -0.0336 0.0019 -0.1386 0.2051
2 Li :s 0.1475 -0.0000 -0.2044 -0.4192 0.2090 -0.3937 0.2416
3 Li :s 16.6877 0.0000 -28.7497 -55.8285 -21.5230 58.4115 15.0530
4 Li :s -49.6754 -0.0000 49.3758 88.7373 85.9614 -85.1627 -25.9333
5 Li :s 3.2668 0.0000 -3.2452 -5.2876 -3.9240 4.1257 1.2761
6 Li :pz -0.0962 0.0000 0.0702 -0.1047 0.1217 0.0244 0.0620
7 Li :pz -7.7013 0.0000 -0.1197 -2.0900 18.3861 6.7018 -2.8245
8 Li :pz -3.2415 0.0000 -0.4719 -1.3199 3.7741 1.5656 0.3951
9 Li :pz 1.3802 -0.0000 0.2019 0.4179 -0.9573 -0.3923 -0.1097
10 Li :dxx 0.1917 -0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314
11 Li :dyy 0.1917 0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314
12 Li :dzz -0.5368 0.0000 0.4606 -0.6555 1.0671 0.8326 -1.0446
13 Li :dxx 1.9692 1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417
14 Li :dyy 1.9692 -1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417
15 Li :dzz 2.6647 -0.0000 -2.2609 2.4945 -5.2845 -1.6801 1.9905
16 Li :dxx 6.0029 -0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160
17 Li :dyy 6.0029 0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160
18 Li :dzz 5.9377 0.0000 -4.7528 -11.0407 -11.2134 10.2230 2.8212
19 Li :fxxz 0.4107 0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855
20 Li :fyyz 0.4107 -0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855
21 Li :fzzz 0.2752 0.0000 -0.0017 -0.0331 -0.6420 0.1486 -0.3823
22 Li :fxxz 0.8477 -0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489
23 Li :fyyz 0.8477 0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489
24 Li :fzzz 0.8744 -0.0000 0.0406 0.3528 -2.0471 -0.5888 -0.3745
25 Li :g500 -0.0092 -0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623
26 Li :g500 -0.0184 -0.0000 -0.1533 0.0889 -0.0263 0.3299 0.1246
27 Li :g500 -0.1116 -0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682
28 Li :g500 -0.0092 0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623
29 Li :g500 -0.1116 0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682
30 Li :g500 -0.1131 0.0000 0.1596 -0.2038 0.2100 0.2237 -0.4037
31 F :s 0.0081 -0.0000 0.0086 -0.0017 -0.0166 -0.0274 0.0231
32 F :s 0.1069 -0.0000 0.0679 -0.0067 0.0774 0.0163 0.1309
33 F :s -0.1126 0.0000 -0.0845 -0.0268 0.2748 0.4558 -0.3674
34 F :s 0.3465 0.0000 0.0300 -0.4490 -0.6966 1.9067 -2.8883
35 F :s 7.0534 -0.0000 0.3423 3.7533 -16.4287 -13.1122 10.6200
36 F :pz 0.0267 -0.0000 -0.0448 0.3515 0.0783 0.0078 0.0817
37 F :pz 0.1573 0.0000 -0.0171 -0.1112 -0.3785 0.0799 0.0251
38 F :pz -0.7648 -0.0000 0.0929 0.5114 1.7822 -0.4077 -0.0585
39 F :pz -0.8619 -0.0000 0.0663 -0.3562 1.8268 -0.3974 3.2246
40 F :dxx -0.0025 -0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083
41 F :dyy -0.0025 0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083
42 F :dzz -0.0022 0.0000 -0.0026 0.0021 0.0036 0.0138 -0.0095
43 F :dxx -0.0065 -0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310
44 F :dyy -0.0065 0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310
45 F :dzz -0.0150 0.0000 -0.0010 0.0009 0.0266 0.0402 -0.0213
46 F :dxx -0.0550 -0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310
47 F :dyy -0.0550 0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310
48 F :dzz -0.0291 0.0000 -0.0745 -0.0871 0.0671 0.6747 -0.7470
52 F :fxxz 0.0540 0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296
53 F :fyyz 0.0540 -0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296
54 F :fzzz 0.0534 0.0000 -0.0046 -0.0494 -0.1277 0.0298 0.0322
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247
2 Li :px 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066
3 Li :px 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036
4 Li :px -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861
5 Li :dxz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227
6 Li :dxz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361
7 Li :dxz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299
8 Li :fxxx -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
9 Li :fxyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
10 Li :fxzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517
11 Li :fxxx -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
12 Li :fxyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
13 Li :fxzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428
14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212
17 F :px -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278
18 F :px -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911
19 F :px 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820
20 F :px 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460
22 F :dxz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153
23 F :dxz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167
27 F :fxxx -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
28 F :fxyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
29 F :fxzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826
Orbital 8 9 10 11
1 Li :px 0.0000 -0.2701 0.1403 0.3179
2 Li :px -0.0000 -23.0277 -28.1416 1.6516
3 Li :px -0.0000 -2.6155 -1.0428 -1.0345
4 Li :px 0.0000 0.6018 0.1807 0.2647
5 Li :dxz -0.0000 -2.3290 -5.8899 -2.0425
6 Li :dxz -0.0000 -4.2862 7.2339 7.5661
7 Li :dxz -0.0000 0.6367 -0.9307 -0.8617
8 Li :fxxx 0.0851 0.7187 0.8897 -0.0646
9 Li :fxyy -0.2552 0.7187 0.8897 -0.0646
10 Li :fxzz -0.0000 -0.6862 -0.6984 -0.6024
11 Li :fxxx -0.2650 2.3045 2.3498 0.0864
12 Li :fxyy 0.7951 2.3045 2.3498 0.0864
13 Li :fxzz 0.0000 1.6248 1.3443 0.5315
14 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060
15 Li :g500 0.0024 -0.0476 -1.3164 -0.5060
16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278
17 F :px -0.0000 0.4028 0.0021 0.3619
18 F :px -0.0000 -0.4512 0.0223 -0.8336
19 F :px 0.0000 1.9895 -0.0351 3.7521
20 F :px 0.0000 13.1517 18.0459 -2.3999
21 F :dxz -0.0000 0.0077 0.0040 -0.0173
22 F :dxz -0.0000 -0.0056 -0.0194 0.0024
23 F :dxz -0.0000 -0.3215 -0.3853 0.1931
24 F :fxxx 0.0005 0.0005 0.0048 -0.0129
25 F :fxyy -0.0015 0.0005 0.0048 -0.0129
27 F :fxxx -0.0031 -0.1435 0.0382 -0.3577
28 F :fxyy 0.0092 -0.1435 0.0382 -0.3577
29 F :fxzz -0.0000 -0.1366 0.0581 -0.3674
32 F :g500 -0.0000 0.0046 0.0052 -0.0100
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247
2 Li :py 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066
3 Li :py 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036
4 Li :py -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861
5 Li :dyz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227
6 Li :dyz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361
7 Li :dyz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299
8 Li :fxxy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
9 Li :fyyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386
10 Li :fyzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517
11 Li :fxxy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
12 Li :fyyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896
13 Li :fyzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428
14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334
16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212
17 F :py -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278
18 F :py -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911
19 F :py 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820
20 F :py 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460
22 F :dyz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153
23 F :dyz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167
27 F :fxxy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
28 F :fyyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808
29 F :fyzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826
Orbital 8 9 10 11
1 Li :py -0.0000 -0.2701 0.1403 0.3179
2 Li :py -0.0000 -23.0277 -28.1416 1.6516
3 Li :py -0.0000 -2.6155 -1.0428 -1.0345
4 Li :py 0.0000 0.6018 0.1807 0.2647
5 Li :dyz -0.0000 -2.3290 -5.8899 -2.0425
6 Li :dyz -0.0000 -4.2862 7.2339 7.5661
7 Li :dyz -0.0000 0.6367 -0.9307 -0.8617
8 Li :fxxy -0.2552 0.7187 0.8897 -0.0646
9 Li :fyyy 0.0851 0.7187 0.8897 -0.0646
10 Li :fyzz -0.0000 -0.6862 -0.6984 -0.6024
11 Li :fxxy 0.7951 2.3045 2.3498 0.0864
12 Li :fyyy -0.2650 2.3045 2.3498 0.0864
13 Li :fyzz 0.0000 1.6248 1.3443 0.5315
14 Li :g500 0.0024 -0.0476 -1.3164 -0.5060
15 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060
16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278
17 F :py -0.0000 0.4028 0.0021 0.3619
18 F :py -0.0000 -0.4512 0.0223 -0.8336
19 F :py 0.0000 1.9895 -0.0351 3.7521
20 F :py 0.0000 13.1517 18.0459 -2.3999
21 F :dyz -0.0000 0.0077 0.0040 -0.0173
22 F :dyz -0.0000 -0.0056 -0.0194 0.0024
23 F :dyz 0.0000 -0.3215 -0.3853 0.1931
24 F :fxxy -0.0015 0.0005 0.0048 -0.0129
25 F :fyyy 0.0005 0.0005 0.0048 -0.0129
27 F :fxxy 0.0092 -0.1435 0.0382 -0.3577
28 F :fyyy -0.0031 -0.1435 0.0382 -0.3577
29 F :fyzz -0.0000 -0.1366 0.0581 -0.3674
32 F :g500 -0.0000 0.0046 0.0052 -0.0100
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8345 -1.7388 0.6231 3.0160 -0.1456 -0.0000 -0.2471
2 Li :dxy -3.7765 7.9348 -3.4304 -11.1789 2.0462 0.0000 1.5882
3 Li :dxy 1.8405 -1.6602 0.6610 1.4136 -0.2183 -0.0000 -0.1673
4 Li :fxyz -0.0106 -0.1627 -0.5330 0.1983 1.0960 -0.0000 1.4119
5 Li :fxyz 0.0222 0.4712 1.2775 -0.1533 -0.6208 0.0000 -0.8805
6 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 -0.2887 -0.1105
7 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 0.2887 -0.1105
8 Li :g500 0.2854 -0.6028 0.2382 1.0730 0.4144 -0.0000 -0.4913
9 F :dxy 0.0002 0.0023 -0.0038 0.0076 0.0182 -0.0000 0.0091
10 F :dxy 0.0030 0.0086 0.0162 0.0158 -0.0306 0.0000 -0.0030
11 F :dxy 0.0147 0.0707 0.1642 0.0424 -0.4515 -0.0000 -0.0998
13 F :fxyz -0.0022 -0.0050 -0.0111 -0.0169 0.0108 0.0000 0.0271
14 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 0.0003 0.0048
15 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 -0.0003 0.0048
16 F :g500 -0.0002 0.0002 -0.0049 0.0033 0.0151 0.0000 0.0051
Orbital 8 9 10
1 Li :dxy -1.0508 -1.2688 0.0614
2 Li :dxy 9.8843 -2.4857 3.0775
3 Li :dxy -0.9627 0.2060 -0.2849
4 Li :fxyz -0.3083 -1.4622 0.0576
5 Li :fxyz 0.1515 0.5794 -0.0653
6 Li :g500 -1.0768 0.3617 -0.3412
7 Li :g500 -1.0768 0.3617 -0.3412
8 Li :g500 -1.1299 0.0012 -0.4454
9 F :dxy 0.0123 -0.0066 -0.0536
10 F :dxy 0.0380 0.2023 0.0162
11 F :dxy 0.2423 2.1453 -0.0551
12 F :fxyz -0.0070 0.0024 -0.0826
13 F :fxyz 0.0017 -0.0092 1.1144
14 F :g500 -0.0018 -0.0361 -0.0326
15 F :g500 -0.0018 -0.0361 -0.0326
16 F :g500 0.0022 -0.0327 -0.0475
Total CPU time used in SIRIUS : 2.48 seconds
Total wall time used in SIRIUS : 1.03 seconds
Date and time (Linux) : Thu Jan 23 07:31:33 2020
Host name : nazare065.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 : -105.8313652740304462
Iter. 1: Coupled cluster CC2 energy : -105.8312724797716982
Iter. 2: Coupled cluster CC2 energy : -105.8344605787208792
Iter. 3: Coupled cluster CC2 energy : -105.8354967397734185
Iter. 4: Coupled cluster CC2 energy : -105.8353977244419468
Iter. 5: Coupled cluster CC2 energy : -105.8353181490893462
Iter. 6: Coupled cluster CC2 energy : -105.8353440909049965
Iter. 7: Coupled cluster CC2 energy : -105.8353540731605591
Iter. 8: Coupled cluster CC2 energy : -105.8353505838266386
Iter. 9: Coupled cluster CC2 energy : -105.8353497842935695
Iter. 10: Coupled cluster CC2 energy : -105.8353495249080112
Iter. 11: Coupled cluster CC2 energy : -105.8353493530907485
Iter. 12: Coupled cluster CC2 energy : -105.8353495516046792
Iter. 13: Coupled cluster CC2 energy : -105.8353495414052787
Iter. 14: Coupled cluster CC2 energy : -105.8353494841009876
Iter. 15: Coupled cluster CC2 energy : -105.8353494861058550
CC2 energy converged to within 0.10D-07 is -105.835349486106
Final 2-norm of the CC vector function: 1.58650155D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total MP2 energy: -105.8313652740
Total CC2 energy: -105.8353494861
+--------------------------------------------+
! 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 0.1571202102 4.2754584073
2 0.1613339821 4.3901209735
3 0.2036427947 5.5414023272
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.678229275890388
@@ 1 2 -105.674015503987633
@@ 1 3 -105.631706691440016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0053 %
Double Excitation Contribution : 7.9947 %
||T1||/||T2|| : 3.3924
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 | | 0.800971 |
| 1 1 | 3 4 | 171 | | 0.459775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.117703 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.182074 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.081764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1282 %
Double Excitation Contribution : 9.8718 %
||T1||/||T2|| : 3.0216
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 | | -0.338095 |
| 1 1 | 2 4 | 170 | | 0.760098 |
| 1 1 | 4 4 | 172 | | -0.444262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.120707 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.069212 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.151025 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.103568 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.070832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.189872
Printed all double excitations greater than 0.062839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8479 %
Double Excitation Contribution : 7.1521 %
||T1||/||T2|| : 3.6030
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 | | -0.446080 |
| 1 1 | 2 4 | 170 | | -0.198281 |
| 1 1 | 3 4 | 171 | | 0.655737 |
| 1 1 | 6 4 | 174 | | 0.384403 |
| 1 1 | 7 4 | 175 | | 0.287771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.096435 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.062661 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.070829 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060519 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.099748 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053487
--------------------------
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 0.0745538673 2.0287139276
2 0.1568652322 4.2685201021
3 0.1947801620 5.3002378239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.760795618798156
@@ 1 2 -105.678484253922591
@@ 1 3 -105.640569324135427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4545 %
||T1||/||T2|| : 13.0350
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 | | 0.478124 |
| 1 1 | 2 4 | 170 | | 0.206922 |
| 1 1 | 3 4 | 171 | | 0.689683 |
| 1 1 | 7 4 | 175 | | 0.426191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.017404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.2604 % / 1.9865 %
||T1||/||T2|| : 6.5960
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 | | -0.439555 |
| 1 1 | 2 4 | 170 | | 0.705424 |
| 1 1 | 4 4 | 172 | | -0.507123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.057558 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040512 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.064501 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.041997 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.033452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0039 %
Double Excitation Contribution (+/-): 0.2689 % / 2.7271 %
||T1||/||T2|| : 5.6901
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 | | 0.684910 |
| 1 1 | 2 4 | 170 | | 0.457345 |
| 1 1 | 3 4 | 171 | | -0.383414 |
| 1 1 | 6 4 | 174 | | -0.208228 |
| 1 1 | 7 4 | 175 | | -0.286653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.104395 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.062532 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.057360 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.036226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034618
*******************************************************************************
--------------------------
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 0.1592143346 4.3324424300
2 0.2330022807 6.3403145813
3 0.2628107450 7.1514441557
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.676135151526637
@@ 2 2 -105.602347205428615
@@ 2 3 -105.572538741142154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9454 %
Double Excitation Contribution : 10.0546 %
||T1||/||T2|| : 2.9909
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 | | 0.804901 |
| 2 1 | 2 4 | 95 | | 0.484210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137446 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.166685 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.104254 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.069837 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.091339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189679
Printed all double excitations greater than 0.063418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5709 %
Double Excitation Contribution : 10.4291 %
||T1||/||T2|| : 2.9306
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 | | -0.483494 |
| 2 1 | 2 4 | 95 | | 0.754892 |
| 2 1 | 4 4 | 97 | | -0.236106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.100678 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.105163 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066658 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.110298 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.155806 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.102000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189284
Printed all double excitations greater than 0.064588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6570 %
Double Excitation Contribution : 9.3430 %
||T1||/||T2|| : 3.1150
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 | | 0.919722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.136831 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.169542 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.114266 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.065783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061133
*******************************************************************************
--------------------------
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 0.1580753830 4.3014499798
2 0.2296205479 6.2482929501
3 0.2636222456 7.1735262104
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.677274103148108
@@ 2 2 -105.605728938255112
@@ 2 3 -105.571727240540326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6014 %
Double Excitation Contribution (+/-): 0.2504 % / 2.1482 %
||T1||/||T2|| : 6.3789
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 | | 0.815677 |
| 2 1 | 2 4 | 95 | | 0.528280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.060981 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077019 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052128 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.035481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2468 %
Double Excitation Contribution (+/-): 0.2582 % / 2.4950 %
||T1||/||T2|| : 5.9432
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 | | -0.528413 |
| 2 1 | 2 4 | 95 | | 0.757273 |
| 2 1 | 4 4 | 97 | | -0.280620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.052480 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.065266 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.040007 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.055163 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.063669 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.043221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5884 %
Double Excitation Contribution (+/-): 0.2593 % / 2.1523 %
||T1||/||T2|| : 6.3612
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 | | 0.952422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.064975 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.082116 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.056543 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.032798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031059
*******************************************************************************
--------------------------
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 0.1592143346 4.3324424300
2 0.2330022807 6.3403145813
3 0.2628107450 7.1514441557
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.676135151526637
@@ 3 2 -105.602347205428515
@@ 3 3 -105.572538741141969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9454 %
Double Excitation Contribution : 10.0546 %
||T1||/||T2|| : 2.9909
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 | | 0.804901 |
| 3 1 | 2 4 | 95 | | 0.484210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137446 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.166685 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.104254 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.069837 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.091339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189679
Printed all double excitations greater than 0.063418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5709 %
Double Excitation Contribution : 10.4291 %
||T1||/||T2|| : 2.9306
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 | | -0.483494 |
| 3 1 | 2 4 | 95 | | 0.754892 |
| 3 1 | 4 4 | 97 | | -0.236106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.100678 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.105163 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066658 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.110298 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.155806 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.102000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189284
Printed all double excitations greater than 0.064588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6570 %
Double Excitation Contribution : 9.3430 %
||T1||/||T2|| : 3.1150
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 | | 0.919722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.136831 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.169542 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.114266 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.065783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061133
*******************************************************************************
--------------------------
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 0.1580753830 4.3014499798
2 0.2296205479 6.2482929501
3 0.2636222456 7.1735262104
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.677274103148108
@@ 3 2 -105.605728938255027
@@ 3 3 -105.571727240540142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6014 %
Double Excitation Contribution (+/-): 0.2504 % / 2.1482 %
||T1||/||T2|| : 6.3789
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 | | 0.815677 |
| 3 1 | 2 4 | 95 | | 0.528280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.060981 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077019 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052128 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.035481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2468 %
Double Excitation Contribution (+/-): 0.2582 % / 2.4950 %
||T1||/||T2|| : 5.9432
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 | | -0.528413 |
| 3 1 | 2 4 | 95 | | 0.757273 |
| 3 1 | 4 4 | 97 | | -0.280620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.052480 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.065266 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.040007 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.055163 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.063669 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.043221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5884 %
Double Excitation Contribution (+/-): 0.2593 % / 2.1523 %
||T1||/||T2|| : 6.3612
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 | | 0.952422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.064975 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.082116 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.056543 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.032798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031059
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605994667 7.0912722132
2 0.5064663607 13.7816507313
3 0.5396899445 14.6857104345
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.574750019408739
@@ 4 2 -105.328883125372400
@@ 4 3 -105.295659541589956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5950 %
Double Excitation Contribution : 9.4050 %
||T1||/||T2|| : 3.1036
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 | | 0.939106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.142322 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.181926 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.115461 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190363
Printed all double excitations greater than 0.061335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0963 %
Double Excitation Contribution : 7.9037 %
||T1||/||T2|| : 3.4135
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 | | -0.941524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.057552 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.110339 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.147324 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.104732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191934
Printed all double excitations greater than 0.056227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5477 %
Double Excitation Contribution : 9.4523 %
||T1||/||T2|| : 3.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.948061 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.124435 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.172464 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.120422 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.066281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190313
Printed all double excitations greater than 0.061489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628957985 7.1537585808
2 0.5076360963 13.8134808545
3 0.5435827878 14.7916400890
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.572453687581486
@@ 4 2 -105.327713389835239
@@ 4 3 -105.291766698297735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 0.2636 % / 2.2386 %
||T1||/||T2|| : 6.2422
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 | | 0.974401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.068279 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.087207 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.059894 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.033149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8992 %
Double Excitation Contribution (+/-): 0.2336 % / 1.8672 %
||T1||/||T2|| : 6.8265
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 | | 0.971418 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.031498 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.055309 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.071038 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.048444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6710 %
Double Excitation Contribution (+/-): 0.2560 % / 2.0731 %
||T1||/||T2|| : 6.4758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.985043 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.061641 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.082673 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.058374 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.033679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030522
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 : -105.8353494861058550
Iter. 1: Coupled cluster CCSD energy : -105.8217747454264526
Iter. 2: Coupled cluster CCSD energy : -105.8269710041143128
Iter. 3: Coupled cluster CCSD energy : -105.8301409431517044
Iter. 4: Coupled cluster CCSD energy : -105.8300915959498525
Iter. 5: Coupled cluster CCSD energy : -105.8301826144965361
Iter. 6: Coupled cluster CCSD energy : -105.8302323569842258
Iter. 7: Coupled cluster CCSD energy : -105.8302775994478111
Iter. 8: Coupled cluster CCSD energy : -105.8302828401722877
Iter. 9: Coupled cluster CCSD energy : -105.8302868629818221
Iter. 10: Coupled cluster CCSD energy : -105.8302856248464678
Iter. 11: Coupled cluster CCSD energy : -105.8302858501005090
Iter. 12: Coupled cluster CCSD energy : -105.8302868721147973
Iter. 13: Coupled cluster CCSD energy : -105.8302871569745776
Iter. 14: Coupled cluster CCSD energy : -105.8302869430718403
Iter. 15: Coupled cluster CCSD energy : -105.8302869748330863
Iter. 16: Coupled cluster CCSD energy : -105.8302870159206179
Iter. 17: Coupled cluster CCSD energy : -105.8302870184817408
CCSD energy converged to within 0.10D-07 is -105.830287018482
Final 2-norm of the CC vector function: 1.33499744D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.8353494861
Total CCSD energy: -105.8302870185
+--------------------------------------------+
! 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 0.1586981386 4.3183960239
2 0.1711297475 4.6566773087
3 0.2131578428 5.8003199572
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.671588879841948
@@ 1 2 -105.659157270993049
@@ 1 3 -105.617129175702402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6124 %
Double Excitation Contribution : 11.3876 %
||T1||/||T2|| : 2.7895
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 | | 0.647472 |
| 1 1 | 2 4 | 170 | | 0.259006 |
| 1 1 | 3 4 | 171 | | 0.564069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.083860 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.198013 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.118089 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.075864 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.105417 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.102230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.188268
Printed all double excitations greater than 0.067491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5169 %
Double Excitation Contribution : 10.4831 %
||T1||/||T2|| : 2.9222
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 | | -0.356643 |
| 1 1 | 2 4 | 170 | | 0.726180 |
| 1 1 | 4 4 | 172 | | -0.475078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.088407 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.066012 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.152518 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.126723 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076038 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.097603 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.083848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.189227
Printed all double excitations greater than 0.064755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5121 %
Double Excitation Contribution : 8.4879 %
||T1||/||T2|| : 3.2835
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 | | -0.552992 |
| 1 1 | 2 4 | 170 | | -0.267381 |
| 1 1 | 3 4 | 171 | | 0.546198 |
| 1 1 | 6 4 | 174 | | 0.361898 |
| 1 1 | 7 4 | 175 | | 0.286954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.079003 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.059396 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.059826 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.074902 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.063860 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.099587 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.064359 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.124810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058268
--------------------------
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 0.0702407624 1.9113483730
2 0.1618437270 4.4039918375
3 0.2048160965 5.5733294942
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.760046256078212
@@ 1 2 -105.668443291478468
@@ 1 3 -105.625470921982071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0977 % / 0.4496 %
||T1||/||T2|| : 13.4791
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 | | 0.464112 |
| 1 1 | 3 4 | 171 | | 0.691859 |
| 1 1 | 7 4 | 175 | | 0.441004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015172 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5932 %
Double Excitation Contribution (+/-): 0.1200 % / 2.2868 %
||T1||/||T2|| : 6.3678
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 | | -0.428585 |
| 1 1 | 2 4 | 170 | | 0.669710 |
| 1 1 | 4 4 | 172 | | -0.551923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.048569 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040308 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.032828 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.065167 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.052842 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031261 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047998 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.037646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0311 %
Double Excitation Contribution (+/-): 0.0994 % / 2.8695 %
||T1||/||T2|| : 5.7169
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 | | 0.688724 |
| 1 1 | 2 4 | 170 | | 0.452743 |
| 1 1 | 3 4 | 171 | | -0.340022 |
| 1 1 | 6 4 | 174 | | -0.247886 |
| 1 1 | 7 4 | 175 | | -0.299630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.095093 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.078926 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.038455 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.055632 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.046522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034461
*******************************************************************************
--------------------------
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 0.1671992986 4.5497243548
2 0.2427664336 6.6060106984
3 0.2706110426 7.3637010506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.663087719847681
@@ 2 2 -105.587520584865445
@@ 2 3 -105.559675975921692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1400 %
Double Excitation Contribution : 10.8600 %
||T1||/||T2|| : 2.8650
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 | | 0.768752 |
| 2 1 | 2 4 | 95 | | 0.524781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.104615 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.162651 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.132335 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.075893 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072417 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.113887 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.091058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.188828
Printed all double excitations greater than 0.065909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0380 %
Double Excitation Contribution : 10.9620 %
||T1||/||T2|| : 2.8500
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 | | -0.537738 |
| 2 1 | 2 4 | 95 | | 0.696670 |
| 2 1 | 3 4 | 96 | | 0.215350 |
| 2 1 | 4 4 | 97 | | -0.254104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073034 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.108830 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.089554 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.092196 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.152268 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.124886 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.068207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.188720
Printed all double excitations greater than 0.066218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7658 %
Double Excitation Contribution : 10.2342 %
||T1||/||T2|| : 2.9616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.207904 |
| 2 1 | 3 4 | 96 | | 0.905275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.119511 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.184405 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151806 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.089667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.189490
Printed all double excitations greater than 0.063982
*******************************************************************************
--------------------------
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 0.1623142779 4.4167961794
2 0.2385547529 6.4914050374
3 0.2683879213 7.3032068447
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.667972740556792
@@ 2 2 -105.591732265541722
@@ 2 3 -105.561899097149990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3550 %
Double Excitation Contribution (+/-): 0.1061 % / 2.5389 %
||T1||/||T2|| : 6.0669
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 | | 0.767445 |
| 2 1 | 2 4 | 95 | | 0.582359 |
| 2 1 | 4 4 | 97 | | -0.198947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.049265 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077231 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.063926 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.037326 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.033961 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.054185 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2211 %
Double Excitation Contribution (+/-): 0.1032 % / 2.6756 %
||T1||/||T2|| : 5.9149
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 | | -0.598393 |
| 2 1 | 2 4 | 95 | | 0.680502 |
| 2 1 | 3 4 | 96 | | 0.235345 |
| 2 1 | 4 4 | 97 | | -0.293701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.041027 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.064504 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.052907 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043570 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.066139 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.054403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2899 %
Double Excitation Contribution (+/-): 0.1120 % / 2.5981 %
||T1||/||T2|| : 5.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.229115 |
| 2 1 | 3 4 | 96 | | 0.934700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.059607 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.092638 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.076306 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.044955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032925
*******************************************************************************
--------------------------
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 0.1671992986 4.5497243548
2 0.2427664336 6.6060106984
3 0.2706110426 7.3637010506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.663087719847681
@@ 3 2 -105.587520584865544
@@ 3 3 -105.559675975921735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1400 %
Double Excitation Contribution : 10.8600 %
||T1||/||T2|| : 2.8650
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 | | 0.768752 |
| 3 1 | 2 4 | 95 | | 0.524781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.104615 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.162651 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.132335 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.075893 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072417 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.113887 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.091058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.188828
Printed all double excitations greater than 0.065909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0380 %
Double Excitation Contribution : 10.9620 %
||T1||/||T2|| : 2.8500
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 | | -0.537738 |
| 3 1 | 2 4 | 95 | | 0.696670 |
| 3 1 | 3 4 | 96 | | 0.215350 |
| 3 1 | 4 4 | 97 | | -0.254104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073034 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.108830 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.089554 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.092196 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.152268 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.124886 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.068207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.188720
Printed all double excitations greater than 0.066218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7658 %
Double Excitation Contribution : 10.2342 %
||T1||/||T2|| : 2.9616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.207904 |
| 3 1 | 3 4 | 96 | | 0.905275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.119511 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.184405 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151806 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.089667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.189490
Printed all double excitations greater than 0.063982
*******************************************************************************
--------------------------
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 0.1623142779 4.4167961794
2 0.2385547529 6.4914050374
3 0.2683879213 7.3032068447
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.667972740556792
@@ 3 2 -105.591732265541808
@@ 3 3 -105.561899097150047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3550 %
Double Excitation Contribution (+/-): 0.1061 % / 2.5389 %
||T1||/||T2|| : 6.0669
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 | | 0.767445 |
| 3 1 | 2 4 | 95 | | 0.582359 |
| 3 1 | 4 4 | 97 | | -0.198947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.049265 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077231 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.063926 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.037326 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.033961 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.054185 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2211 %
Double Excitation Contribution (+/-): 0.1032 % / 2.6756 %
||T1||/||T2|| : 5.9149
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 | | -0.598393 |
| 3 1 | 2 4 | 95 | | 0.680502 |
| 3 1 | 3 4 | 96 | | 0.235345 |
| 3 1 | 4 4 | 97 | | -0.293701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.041027 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.064504 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.052907 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043570 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.066139 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.054403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2899 %
Double Excitation Contribution (+/-): 0.1120 % / 2.5981 %
||T1||/||T2|| : 5.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.229115 |
| 3 1 | 3 4 | 96 | | 0.934700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.059607 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.092638 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.076306 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.044955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032925
*******************************************************************************
--------------------------
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 0.2680839560 7.2949355260
2 0.5096254533 13.8676140139
3 0.5445877618 14.8189868234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.562203062526123
@@ 4 2 -105.320661565144405
@@ 4 3 -105.285699256644094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5904 %
Double Excitation Contribution : 10.4096 %
||T1||/||T2|| : 2.9337
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 | | 0.932075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123649 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.193635 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.157759 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.090293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189304
Printed all double excitations greater than 0.064528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4826 %
Double Excitation Contribution : 9.5174 %
||T1||/||T2|| : 3.0834
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 | | -0.929671 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.112187 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.175011 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.143445 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.080553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190245
Printed all double excitations greater than 0.061701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9070 %
Double Excitation Contribution : 11.0930 %
||T1||/||T2|| : 2.8310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.938900 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.123795 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.198819 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.165161 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.094910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.188581
Printed all double excitations greater than 0.066612
*******************************************************************************
--------------------------
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 0.2677434792 7.2856706817
2 0.5095745948 13.8662300837
3 0.5439575686 14.8018383918
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.562543539300265
@@ 4 2 -105.320712423646668
@@ 4 3 -105.286329449928914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution (+/-): 0.1089 % / 2.7136 %
||T1||/||T2|| : 5.8677
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 | | 0.970290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.062815 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.098488 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.081299 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.046949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4896 %
Double Excitation Contribution (+/-): 0.1114 % / 2.3990 %
||T1||/||T2|| : 6.2317
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 | | 0.965205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.057079 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.087998 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.071057 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.040975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0095 %
Double Excitation Contribution (+/-): 0.1071 % / 2.8834 %
||T1||/||T2|| : 5.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.980538 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.063757 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.101899 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.084647 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.048852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034586
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 : -105.8302870184817408
Iter. 1: Coupled cluster CC3 energy : -105.8435184654131689
Iter. 2: Coupled cluster CC3 energy : -105.8428453702316006
Iter. 3: Coupled cluster CC3 energy : -105.8434002941174441
Iter. 4: Coupled cluster CC3 energy : -105.8438517549205216
Iter. 5: Coupled cluster CC3 energy : -105.8438895155307051
Iter. 6: Coupled cluster CC3 energy : -105.8438272882044515
Iter. 7: Coupled cluster CC3 energy : -105.8438426334476929
Iter. 8: Coupled cluster CC3 energy : -105.8438469363719747
Iter. 9: Coupled cluster CC3 energy : -105.8438431917736153
Iter. 10: Coupled cluster CC3 energy : -105.8438438824792485
Iter. 11: Coupled cluster CC3 energy : -105.8438437955623073
Iter. 12: Coupled cluster CC3 energy : -105.8438435579035115
Iter. 13: Coupled cluster CC3 energy : -105.8438435252537175
Iter. 14: Coupled cluster CC3 energy : -105.8438435215874591
CC3 energy converged to within 0.10D-07 is -105.843843521587
Final 2-norm of the CC vector function: 2.16429065D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.8302870185
Total CC3 energy: -105.8438435216
+--------------------------------------------+
! 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= 0.213158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467735934 3.9939126416
2 0.1646394236 4.4800666113
3 0.2071126302 5.6358213555
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.697069928197124
@@ 1 2 -105.679204098003439
@@ 1 3 -105.636730891371798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3253 %
Double Excitation Contribution : 17.6747 %
||T1||/||T2|| : 2.1582
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 | | 0.604170 |
| 1 1 | 2 4 | 170 | | 0.249063 |
| 1 1 | 3 4 | 171 | | 0.561595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.105290 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.251707 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.147252 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096203 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137829 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.181467
Printed all double excitations greater than 0.084082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4840 %
Double Excitation Contribution : 16.5160 %
||T1||/||T2|| : 2.2483
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 | | -0.344954 |
| 1 1 | 2 4 | 170 | | 0.695671 |
| 1 1 | 4 4 | 172 | | -0.465807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116830 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089803 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.199597 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159658 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086744 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.130373 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.182739
Printed all double excitations greater than 0.081280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6531 %
Double Excitation Contribution : 13.3469 %
||T1||/||T2|| : 2.5480
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 | | -0.550339 |
| 1 1 | 2 4 | 170 | | -0.271385 |
| 1 1 | 3 4 | 171 | | 0.518566 |
| 1 1 | 6 4 | 174 | | 0.343341 |
| 1 1 | 7 4 | 175 | | 0.281522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.108986 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.081832 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.086300 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.097155 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.074588 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.126165 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.085273 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.158258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.186175
Printed all double excitations greater than 0.073067
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= 0.207113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146797 3.994542
2 0.164652 4.480415
3 0.207125 5.636144
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.636719021506963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3339 %
Double Excitation Contribution : 17.6661 %
||T1||/||T2|| : 2.1588
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 | | 0.604207 |
| 1 1 | 2 4 | 170 | | 0.249135 |
| 1 1 | 3 4 | 171 | | 0.561607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.105236 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.251623 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.147224 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096192 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137795 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.181476
Printed all double excitations greater than 0.084062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4961 %
Double Excitation Contribution : 16.5039 %
||T1||/||T2|| : 2.2493
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 | | -0.344985 |
| 1 1 | 2 4 | 170 | | 0.695729 |
| 1 1 | 4 4 | 172 | | -0.465827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116761 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089751 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.199505 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159614 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086735 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.130325 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.182752
Printed all double excitations greater than 0.081250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6624 %
Double Excitation Contribution : 13.3376 %
||T1||/||T2|| : 2.5490
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 | | -0.550350 |
| 1 1 | 2 4 | 170 | | -0.271397 |
| 1 1 | 3 4 | 171 | | 0.518623 |
| 1 1 | 6 4 | 174 | | 0.343362 |
| 1 1 | 7 4 | 175 | | 0.281523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.108907 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.081780 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.086232 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.097111 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.074572 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.126130 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.085249 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.158234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.186185
Printed all double excitations greater than 0.073041
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= 0.164652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146941 3.998475
2 0.164723 4.482331
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.679120896146912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4212 %
Double Excitation Contribution : 17.5788 %
||T1||/||T2|| : 2.1653
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 | | 0.604616 |
| 1 1 | 2 4 | 170 | | 0.249606 |
| 1 1 | 3 4 | 171 | | 0.561733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104861 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.250830 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.146832 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096001 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137435 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.181572
Printed all double excitations greater than 0.083854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6026 %
Double Excitation Contribution : 16.3974 %
||T1||/||T2|| : 2.2580
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 | | -0.345346 |
| 1 1 | 2 4 | 170 | | 0.696177 |
| 1 1 | 4 4 | 172 | | -0.466025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116227 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089331 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.198696 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159112 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086630 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.129807 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.182869
Printed all double excitations greater than 0.080987
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147002 4.000115
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.696841980722724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4537 %
Double Excitation Contribution : 17.5463 %
||T1||/||T2|| : 2.1678
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 | | 0.604803 |
| 1 1 | 2 4 | 170 | | 0.249701 |
| 1 1 | 3 4 | 171 | | 0.561777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104731 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.250542 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.146719 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.095911 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137290 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.181608
Printed all double excitations greater than 0.083777
--------------------------
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= 0.204816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0736653725 2.0045367531
2 0.1582650631 4.3066114388
3 0.1995406083 5.4297761581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.770178149124220
@@ 1 2 -105.685578458494945
@@ 1 3 -105.644302913281408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1153 % / 0.5595 %
||T1||/||T2|| : 12.1323
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 | | 0.464360 |
| 1 1 | 3 4 | 171 | | 0.690684 |
| 1 1 | 7 4 | 175 | | 0.439909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017932 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9422 %
Double Excitation Contribution (+/-): 0.1528 % / 3.9049 %
||T1||/||T2|| : 4.8625
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 | | -0.427917 |
| 1 1 | 2 4 | 170 | | 0.669964 |
| 1 1 | 4 4 | 172 | | -0.539717 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.068082 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054638 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042628 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042669 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.090100 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070664 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065529 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0677 %
Double Excitation Contribution (+/-): 0.1297 % / 4.8026 %
||T1||/||T2|| : 4.3903
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 | | 0.685070 |
| 1 1 | 2 4 | 170 | | 0.436921 |
| 1 1 | 3 4 | 171 | | -0.342168 |
| 1 1 | 6 4 | 174 | | -0.246220 |
| 1 1 | 7 4 | 175 | | -0.298291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.129422 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.104993 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.046378 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.073200 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.059697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044417
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= 0.199541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073662 2.004443
2 0.158249 4.306178
3 0.199522 5.429269
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.644321541360171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1153 % / 0.5596 %
||T1||/||T2|| : 12.1320
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 | | 0.464366 |
| 1 1 | 3 4 | 171 | | 0.690676 |
| 1 1 | 7 4 | 175 | | 0.439901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017932 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9422 %
Double Excitation Contribution (+/-): 0.1528 % / 3.9049 %
||T1||/||T2|| : 4.8625
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 | | -0.427928 |
| 1 1 | 2 4 | 170 | | 0.669959 |
| 1 1 | 4 4 | 172 | | -0.539714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.068082 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054638 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042628 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042669 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.090100 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070663 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065529 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0678 %
Double Excitation Contribution (+/-): 0.1297 % / 4.8025 %
||T1||/||T2|| : 4.3903
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 | | 0.685049 |
| 1 1 | 2 4 | 170 | | 0.436917 |
| 1 1 | 3 4 | 171 | | -0.342195 |
| 1 1 | 6 4 | 174 | | -0.246224 |
| 1 1 | 7 4 | 175 | | -0.298308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.129421 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.104992 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.046377 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.073200 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.059697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044417
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= 0.158249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073669 2.004636
2 0.158305 4.307692
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.685538738015808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5580 %
||T1||/||T2|| : 12.1492
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 | | 0.464428 |
| 1 1 | 3 4 | 171 | | 0.690687 |
| 1 1 | 7 4 | 175 | | 0.439816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017896 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9755 %
Double Excitation Contribution (+/-): 0.1519 % / 3.8727 %
||T1||/||T2|| : 4.8834
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 | | -0.427970 |
| 1 1 | 2 4 | 170 | | 0.670095 |
| 1 1 | 4 4 | 172 | | -0.539813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.067713 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054372 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042402 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042504 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.089656 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070382 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065207 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040122
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.073669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073676 2.004818
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.770167808534865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3308 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5549 %
||T1||/||T2|| : 12.1835
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 | | 0.464472 |
| 1 1 | 3 4 | 171 | | 0.690727 |
| 1 1 | 7 4 | 175 | | 0.439719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017824 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016361
*******************************************************************************
--------------------------
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= 0.270611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610169307 4.3814935663
2 0.2368342360 6.4445873903
3 0.2648661420 7.2073743536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.682826590859420
@@ 2 2 -105.607009285569802
@@ 2 3 -105.578977379608475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8960 %
Double Excitation Contribution : 17.1040 %
||T1||/||T2|| : 2.2015
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 | | 0.737087 |
| 2 1 | 2 4 | 95 | | 0.510988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138310 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212290 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167702 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087093 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095843 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148091 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182094
Printed all double excitations greater than 0.082714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7637 %
Double Excitation Contribution : 17.2363 %
||T1||/||T2|| : 2.1913
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 | | -0.523257 |
| 2 1 | 2 4 | 95 | | 0.664411 |
| 2 1 | 3 4 | 96 | | 0.216599 |
| 2 1 | 4 4 | 97 | | -0.246395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098588 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146766 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116984 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.121015 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194734 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.181949
Printed all double excitations greater than 0.083033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9794 %
Double Excitation Contribution : 16.0206 %
||T1||/||T2|| : 2.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.218132 |
| 2 1 | 3 4 | 96 | | 0.870962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157733 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239565 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190591 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183281
Printed all double excitations greater than 0.080051
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= 0.264866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161028 4.381801
2 0.236845 6.444883
3 0.264877 7.207676
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.578966291660905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9082 %
Double Excitation Contribution : 17.0918 %
||T1||/||T2|| : 2.2024
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 | | 0.737152 |
| 2 1 | 2 4 | 95 | | 0.511012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138235 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212194 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167658 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087085 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095792 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148038 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182108
Printed all double excitations greater than 0.082685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7757 %
Double Excitation Contribution : 17.2243 %
||T1||/||T2|| : 2.1922
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 | | -0.523293 |
| 2 1 | 2 4 | 95 | | 0.664463 |
| 2 1 | 3 4 | 96 | | 0.216616 |
| 2 1 | 4 4 | 97 | | -0.246408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098519 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146695 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116944 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120957 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194663 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.181962
Printed all double excitations greater than 0.083004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9903 %
Double Excitation Contribution : 16.0097 %
||T1||/||T2|| : 2.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.218142 |
| 2 1 | 3 4 | 96 | | 0.871020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157653 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239469 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190543 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183292
Printed all double excitations greater than 0.080024
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= 0.236845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161072 4.382999
2 0.236884 6.445955
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.606959030987127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9821 %
Double Excitation Contribution : 17.0179 %
||T1||/||T2|| : 2.2082
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 | | 0.737533 |
| 2 1 | 2 4 | 95 | | 0.511173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137830 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.211636 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167295 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087014 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095528 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.147684 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182189
Printed all double excitations greater than 0.082506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8493 %
Double Excitation Contribution : 17.1507 %
||T1||/||T2|| : 2.1979
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 | | -0.523498 |
| 2 1 | 2 4 | 95 | | 0.664788 |
| 2 1 | 3 4 | 96 | | 0.216706 |
| 2 1 | 4 4 | 97 | | -0.246498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098203 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146229 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116632 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120633 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194223 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.182043
Printed all double excitations greater than 0.082827
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161194 4.386324
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161194 4.386318
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 -105.682649284584770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1658 %
Double Excitation Contribution : 16.8342 %
||T1||/||T2|| : 2.2227
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 | | 0.738481 |
| 2 1 | 2 4 | 95 | | 0.511582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.136825 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.210249 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.166409 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.086832 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.094876 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.146807 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.182391
Printed all double excitations greater than 0.082059
*******************************************************************************
--------------------------
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= 0.268388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579922777 4.2991885712
2 0.2338807373 6.3642186025
3 0.2635447148 7.1714164911
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.685851243869266
@@ 2 2 -105.609962784266742
@@ 2 3 -105.580298806782253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4885 %
Double Excitation Contribution (+/-): 0.1349 % / 4.3766 %
||T1||/||T2|| : 4.6006
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 | | 0.765427 |
| 2 1 | 2 4 | 95 | | 0.571571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069270 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106584 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084928 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047874 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074387 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3448 %
Double Excitation Contribution (+/-): 0.1337 % / 4.5215 %
||T1||/||T2|| : 4.5257
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 | | -0.583618 |
| 2 1 | 2 4 | 95 | | 0.683434 |
| 2 1 | 3 4 | 96 | | 0.229651 |
| 2 1 | 4 4 | 97 | | -0.289979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055798 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086043 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068513 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060283 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091137 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4948 %
Double Excitation Contribution (+/-): 0.1435 % / 4.3617 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.229792 |
| 2 1 | 3 4 | 96 | | 0.926368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
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= 0.263545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157977 4.298766
2 0.233884 6.364298
3 0.263530 7.171005
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.580313931805506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4886 %
Double Excitation Contribution (+/-): 0.1349 % / 4.3765 %
||T1||/||T2|| : 4.6006
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 | | 0.765430 |
| 2 1 | 2 4 | 95 | | 0.571565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069266 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106579 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084925 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047876 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074391 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3481 %
Double Excitation Contribution (+/-): 0.1335 % / 4.5184 %
||T1||/||T2|| : 4.5273
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 | | -0.583667 |
| 2 1 | 2 4 | 95 | | 0.683432 |
| 2 1 | 3 4 | 96 | | 0.229652 |
| 2 1 | 4 4 | 97 | | -0.289945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055769 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086005 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068492 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060264 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091101 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4948 %
Double Excitation Contribution (+/-): 0.1435 % / 4.3617 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.229791 |
| 2 1 | 3 4 | 96 | | 0.926371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
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= 0.233884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158020 4.299932
2 0.233910 6.365009
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.609933724753574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5152 %
Double Excitation Contribution (+/-): 0.1341 % / 4.3507 %
||T1||/||T2|| : 4.6149
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 | | 0.765501 |
| 2 1 | 2 4 | 95 | | 0.571685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068978 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106195 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084696 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044716 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047679 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074140 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3716 %
Double Excitation Contribution (+/-): 0.1328 % / 4.4956 %
||T1||/||T2|| : 4.5394
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 | | -0.583806 |
| 2 1 | 2 4 | 95 | | 0.683480 |
| 2 1 | 3 4 | 96 | | 0.229701 |
| 2 1 | 4 4 | 97 | | -0.289922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055571 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.085739 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068322 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060075 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.090837 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158105 4.302267
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.685738129148916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5775 %
Double Excitation Contribution (+/-): 0.1328 % / 4.2897 %
||T1||/||T2|| : 4.6488
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 | | 0.765764 |
| 2 1 | 2 4 | 95 | | 0.571840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068345 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.105312 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084108 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044555 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047248 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.073547 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042060
*******************************************************************************
--------------------------
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= 0.270611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610169307 4.3814935663
2 0.2368342360 6.4445873903
3 0.2648661420 7.2073743536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.682826590859435
@@ 3 2 -105.607009285569816
@@ 3 3 -105.578977379608503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8960 %
Double Excitation Contribution : 17.1040 %
||T1||/||T2|| : 2.2015
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 | | 0.737087 |
| 3 1 | 2 4 | 95 | | 0.510988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138310 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212290 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167702 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087093 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095843 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148091 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182094
Printed all double excitations greater than 0.082714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7637 %
Double Excitation Contribution : 17.2363 %
||T1||/||T2|| : 2.1913
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 | | -0.523257 |
| 3 1 | 2 4 | 95 | | 0.664411 |
| 3 1 | 3 4 | 96 | | 0.216599 |
| 3 1 | 4 4 | 97 | | -0.246395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098588 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146766 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116984 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.121015 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194734 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.181949
Printed all double excitations greater than 0.083033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9794 %
Double Excitation Contribution : 16.0206 %
||T1||/||T2|| : 2.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.218132 |
| 3 1 | 3 4 | 96 | | 0.870962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157733 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239565 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190591 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183281
Printed all double excitations greater than 0.080051
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= 0.264866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161028 4.381801
2 0.236845 6.444883
3 0.264877 7.207676
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.578966291660919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9082 %
Double Excitation Contribution : 17.0918 %
||T1||/||T2|| : 2.2024
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 | | 0.737152 |
| 3 1 | 2 4 | 95 | | 0.511012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138235 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212194 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167658 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087085 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095792 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148038 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182108
Printed all double excitations greater than 0.082685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7757 %
Double Excitation Contribution : 17.2243 %
||T1||/||T2|| : 2.1922
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 | | -0.523293 |
| 3 1 | 2 4 | 95 | | 0.664463 |
| 3 1 | 3 4 | 96 | | 0.216616 |
| 3 1 | 4 4 | 97 | | -0.246408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098519 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146695 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116944 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120957 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194663 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.181962
Printed all double excitations greater than 0.083004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9903 %
Double Excitation Contribution : 16.0097 %
||T1||/||T2|| : 2.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.218142 |
| 3 1 | 3 4 | 96 | | 0.871020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157653 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239469 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190543 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183292
Printed all double excitations greater than 0.080024
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= 0.236845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161072 4.382999
2 0.236884 6.445955
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.606959030987142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9821 %
Double Excitation Contribution : 17.0179 %
||T1||/||T2|| : 2.2082
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 | | 0.737533 |
| 3 1 | 2 4 | 95 | | 0.511173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137830 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.211636 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167295 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087014 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095528 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.147684 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.182189
Printed all double excitations greater than 0.082506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8493 %
Double Excitation Contribution : 17.1507 %
||T1||/||T2|| : 2.1979
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 | | -0.523498 |
| 3 1 | 2 4 | 95 | | 0.664788 |
| 3 1 | 3 4 | 96 | | 0.216706 |
| 3 1 | 4 4 | 97 | | -0.246498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098203 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146229 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116632 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120633 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194223 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.182043
Printed all double excitations greater than 0.082827
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161194 4.386324
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161194 4.386318
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 -105.682649284584770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1658 %
Double Excitation Contribution : 16.8342 %
||T1||/||T2|| : 2.2227
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 | | 0.738481 |
| 3 1 | 2 4 | 95 | | 0.511582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.136825 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.210249 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.166409 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.086832 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.094876 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.146807 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.182391
Printed all double excitations greater than 0.082059
*******************************************************************************
--------------------------
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= 0.268388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579922777 4.2991885712
2 0.2338807373 6.3642186025
3 0.2635447148 7.1714164911
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.685851243869266
@@ 3 2 -105.609962784266756
@@ 3 3 -105.580298806782267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4885 %
Double Excitation Contribution (+/-): 0.1349 % / 4.3766 %
||T1||/||T2|| : 4.6006
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 | | 0.765427 |
| 3 1 | 2 4 | 95 | | 0.571571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069270 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106584 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084928 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047874 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074387 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3448 %
Double Excitation Contribution (+/-): 0.1337 % / 4.5215 %
||T1||/||T2|| : 4.5257
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 | | -0.583618 |
| 3 1 | 2 4 | 95 | | 0.683434 |
| 3 1 | 3 4 | 96 | | 0.229651 |
| 3 1 | 4 4 | 97 | | -0.289979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055798 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086043 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068513 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060283 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091137 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4948 %
Double Excitation Contribution (+/-): 0.1435 % / 4.3617 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.229792 |
| 3 1 | 3 4 | 96 | | 0.926368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
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= 0.263545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157977 4.298766
2 0.233884 6.364298
3 0.263530 7.171005
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.580313931805534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4886 %
Double Excitation Contribution (+/-): 0.1349 % / 4.3765 %
||T1||/||T2|| : 4.6006
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 | | 0.765430 |
| 3 1 | 2 4 | 95 | | 0.571565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069266 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106579 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084925 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047876 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074391 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3481 %
Double Excitation Contribution (+/-): 0.1335 % / 4.5184 %
||T1||/||T2|| : 4.5273
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 | | -0.583667 |
| 3 1 | 2 4 | 95 | | 0.683432 |
| 3 1 | 3 4 | 96 | | 0.229652 |
| 3 1 | 4 4 | 97 | | -0.289945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055769 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086005 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068492 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060264 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091101 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4948 %
Double Excitation Contribution (+/-): 0.1435 % / 4.3617 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.229791 |
| 3 1 | 3 4 | 96 | | 0.926371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
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= 0.233884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158020 4.299932
2 0.233910 6.365009
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.609933724753574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5152 %
Double Excitation Contribution (+/-): 0.1341 % / 4.3507 %
||T1||/||T2|| : 4.6149
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 | | 0.765501 |
| 3 1 | 2 4 | 95 | | 0.571685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068978 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106195 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084696 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044716 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047679 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074140 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3716 %
Double Excitation Contribution (+/-): 0.1328 % / 4.4956 %
||T1||/||T2|| : 4.5394
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 | | -0.583806 |
| 3 1 | 2 4 | 95 | | 0.683480 |
| 3 1 | 3 4 | 96 | | 0.229701 |
| 3 1 | 4 4 | 97 | | -0.289922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055571 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.085739 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068322 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060075 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.090837 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158105 4.302267
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.685738129148930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5775 %
Double Excitation Contribution (+/-): 0.1328 % / 4.2897 %
||T1||/||T2|| : 4.6488
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 | | 0.765764 |
| 3 1 | 2 4 | 95 | | 0.571840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068345 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.105312 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084108 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044555 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047248 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.073547 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042060
*******************************************************************************
--------------------------
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= 0.544588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621539546 7.1335719804
2 0.5036902416 13.7061086880
3 0.5381040635 14.6425564169
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.581689567001874
@@ 4 2 -105.340153279951608
@@ 4 3 -105.305739458083963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9003 %
Double Excitation Contribution : 17.0997 %
||T1||/||T2|| : 2.2018
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 | | 0.896315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168938 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.258955 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203919 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.105126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.182099
Printed all double excitations greater than 0.082704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3427 %
Double Excitation Contribution : 15.6573 %
||T1||/||T2|| : 2.3209
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 | | -0.899849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.088943 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.147234 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.222225 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174936 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.183677
Printed all double excitations greater than 0.079139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4932 %
Double Excitation Contribution : 17.5068 %
||T1||/||T2|| : 2.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.902842 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.162846 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.255838 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.205145 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.107156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.181652
Printed all double excitations greater than 0.083682
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= 0.538104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262167 7.133932
2 0.503702 13.706436
3 0.538119 14.642956
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.305724763979114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9180 %
Double Excitation Contribution : 17.0820 %
||T1||/||T2|| : 2.2032
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 | | 0.896413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168808 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.258797 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203836 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.105112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.182119
Printed all double excitations greater than 0.082661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3612 %
Double Excitation Contribution : 15.6388 %
||T1||/||T2|| : 2.3226
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 | | -0.899939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.088806 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.147136 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.222110 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174875 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.183697
Printed all double excitations greater than 0.079092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5061 %
Double Excitation Contribution : 17.4939 %
||T1||/||T2|| : 2.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.902916 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.162769 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.255739 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.205091 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.107147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.181666
Printed all double excitations greater than 0.083652
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= 0.503702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262221 7.135391
2 0.503773 13.708366
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.340070321153888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0311 %
Double Excitation Contribution : 16.9689 %
||T1||/||T2|| : 2.2120
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 | | 0.897028 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168049 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.257790 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203204 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.104983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.182243
Printed all double excitations greater than 0.082387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4788 %
Double Excitation Contribution : 15.5212 %
||T1||/||T2|| : 2.3330
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 | | -0.900472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.087336 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.146885 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.221906 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174800 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.183825
Printed all double excitations greater than 0.078794
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262582 7.145209
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262581 7.145194
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 -105.581262456102365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6877 %
Double Excitation Contribution : 16.3123 %
||T1||/||T2|| : 2.2650
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 | | 0.900604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.163632 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.251903 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.199486 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.104178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.182962
Printed all double excitations greater than 0.080777
*******************************************************************************
--------------------------
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= 0.543958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2624410592 7.1413844931
2 0.5047132019 13.7339448523
3 0.5381827053 14.6446963697
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.581402462432976
@@ 4 2 -105.339130319704708
@@ 4 3 -105.305660816265416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0270 %
Double Excitation Contribution (+/-): 0.1481 % / 4.8249 %
||T1||/||T2|| : 4.3713
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 | | 0.959686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089779 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.137662 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108831 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7354 %
Double Excitation Contribution (+/-): 0.1421 % / 4.1225 %
||T1||/||T2|| : 4.7380
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 | | 0.958974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043784 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.079012 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118795 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092477 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8305 %
Double Excitation Contribution (+/-): 0.1414 % / 5.0281 %
||T1||/||T2|| : 4.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.967665 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.087473 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.137172 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.109628 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.057081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045473
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= 0.538183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262448 7.141578
2 0.504699 13.733568
3 0.538165 14.644213
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.305678569153741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0321 %
Double Excitation Contribution (+/-): 0.1479 % / 4.8200 %
||T1||/||T2|| : 4.3737
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 | | 0.959711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089713 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.137580 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108790 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7358 %
Double Excitation Contribution (+/-): 0.1420 % / 4.1221 %
||T1||/||T2|| : 4.7383
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 | | 0.958969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043756 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.079014 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118797 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092478 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8306 %
Double Excitation Contribution (+/-): 0.1414 % / 5.0280 %
||T1||/||T2|| : 4.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.967666 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.087472 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.137171 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.109628 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.057081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045473
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= 0.504699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262496 7.142872
2 0.504769 13.735454
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.339074864712046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0712 %
Double Excitation Contribution (+/-): 0.1469 % / 4.7819 %
||T1||/||T2|| : 4.3919
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 | | 0.959907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089246 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.136947 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108392 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7663 %
Double Excitation Contribution (+/-): 0.1413 % / 4.0924 %
||T1||/||T2|| : 4.7561
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 | | 0.959069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043320 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.078703 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118391 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092224 |
| 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041152
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262819 7.151672
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262820 7.151702
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.581023305159761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3010 %
Double Excitation Contribution (+/-): 0.1405 % / 4.5585 %
||T1||/||T2|| : 4.5035
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 | | 0.961062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.086492 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.133204 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.106022 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.055591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043354
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.4220177660
Total MP2 energy: -105.8313652740
Total CC2 energy: -105.8353494861
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1571202 | 4.27546 | 34483.900 | 92.01 |
| ^1A1 | 2 | 0.1613340 | 4.39012 | 35408.716 | 90.13 |
| ^1A1 | 3 | 0.2036428 | 5.54140 | 44694.427 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0745539 | 2.02871 | 16362.682 | 99.41 |
| ^3A1 | 2 | 0.1568652 | 4.26852 | 34427.939 | 97.75 |
| ^3A1 | 3 | 0.1947802 | 5.30024 | 42749.304 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1592143 | 4.33244 | 34943.507 | 89.95 |
| ^1B1 | 2 | 0.2330023 | 6.34031 | 51138.089 | 89.57 |
| ^1B1 | 3 | 0.2628107 | 7.15144 | 57680.291 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1580754 | 4.30145 | 34693.536 | 97.60 |
| ^3B1 | 2 | 0.2296205 | 6.24829 | 50395.885 | 97.25 |
| ^3B1 | 3 | 0.2636222 | 7.17353 | 57858.395 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1592143 | 4.33244 | 34943.507 | 89.95 |
| ^1B2 | 2 | 0.2330023 | 6.34031 | 51138.089 | 89.57 |
| ^1B2 | 3 | 0.2628107 | 7.15144 | 57680.291 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1580754 | 4.30145 | 34693.536 | 97.60 |
| ^3B2 | 2 | 0.2296205 | 6.24829 | 50395.885 | 97.25 |
| ^3B2 | 3 | 0.2636222 | 7.17353 | 57858.395 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2605995 | 7.09127 | 57194.971 | 90.59 |
| ^1A2 | 2 | 0.5064664 | 13.78165 | 111156.517 | 92.10 |
| ^1A2 | 3 | 0.5396899 | 14.68571 | 118448.251 | 90.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2628958 | 7.15376 | 57698.958 | 97.50 |
| ^3A2 | 2 | 0.5076361 | 13.81348 | 111413.244 | 97.90 |
| ^3A2 | 3 | 0.5435828 | 14.79164 | 119302.631 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.6782292759
2 ^1A1 -105.6740155040
3 ^1A1 -105.6317066914
1 ^3A1 -105.7607956188
2 ^3A1 -105.6784842539
3 ^3A1 -105.6405693241
1 ^1B1 -105.6761351515
2 ^1B1 -105.6023472054
3 ^1B1 -105.5725387411
1 ^3B1 -105.6772741031
2 ^3B1 -105.6057289383
3 ^3B1 -105.5717272405
1 ^1B2 -105.6761351515
2 ^1B2 -105.6023472054
3 ^1B2 -105.5725387411
1 ^3B2 -105.6772741031
2 ^3B2 -105.6057289383
3 ^3B2 -105.5717272405
1 ^1A2 -105.5747500194
2 ^1A2 -105.3288831254
3 ^1A2 -105.2956595416
1 ^3A2 -105.5724536876
2 ^3A2 -105.3277133898
3 ^3A2 -105.2917666983
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.8353494861
Total CCSD energy: -105.8302870185
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1586981 | 4.31840 | 34830.215 | 88.61 |
| ^1A1 | 2 | 0.1711297 | 4.65668 | 37558.638 | 89.52 |
| ^1A1 | 3 | 0.2131578 | 5.80032 | 46782.739 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0702408 | 1.91135 | 15416.065 | 99.45 |
| ^3A1 | 2 | 0.1618437 | 4.40399 | 35520.592 | 97.59 |
| ^3A1 | 3 | 0.2048161 | 5.57333 | 44951.937 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1671993 | 4.54972 | 36696.004 | 89.14 |
| ^1B1 | 2 | 0.2427664 | 6.60601 | 53281.073 | 89.04 |
| ^1B1 | 3 | 0.2706110 | 7.36370 | 59392.258 | 89.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1623143 | 4.41680 | 35623.866 | 97.36 |
| ^3B1 | 2 | 0.2385548 | 6.49141 | 52356.716 | 97.22 |
| ^3B1 | 3 | 0.2683879 | 7.30321 | 58904.340 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1671993 | 4.54972 | 36696.004 | 89.14 |
| ^1B2 | 2 | 0.2427664 | 6.60601 | 53281.073 | 89.04 |
| ^1B2 | 3 | 0.2706110 | 7.36370 | 59392.258 | 89.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1623143 | 4.41680 | 35623.866 | 97.36 |
| ^3B2 | 2 | 0.2385548 | 6.49141 | 52356.716 | 97.22 |
| ^3B2 | 3 | 0.2683879 | 7.30321 | 58904.340 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2680840 | 7.29494 | 58837.627 | 89.59 |
| ^1A2 | 2 | 0.5096255 | 13.86761 | 111849.857 | 90.48 |
| ^1A2 | 3 | 0.5445878 | 14.81899 | 119523.197 | 88.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2677435 | 7.28567 | 58762.901 | 97.18 |
| ^3A2 | 2 | 0.5095746 | 13.86623 | 111838.695 | 97.49 |
| ^3A2 | 3 | 0.5439576 | 14.80184 | 119384.886 | 97.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.6715888798
2 ^1A1 -105.6591572710
3 ^1A1 -105.6171291757
1 ^3A1 -105.7600462561
2 ^3A1 -105.6684432915
3 ^3A1 -105.6254709220
1 ^1B1 -105.6630877198
2 ^1B1 -105.5875205849
3 ^1B1 -105.5596759759
1 ^3B1 -105.6679727406
2 ^3B1 -105.5917322655
3 ^3B1 -105.5618990971
1 ^1B2 -105.6630877198
2 ^1B2 -105.5875205849
3 ^1B2 -105.5596759759
1 ^3B2 -105.6679727406
2 ^3B2 -105.5917322655
3 ^3B2 -105.5618990972
1 ^1A2 -105.5622030625
2 ^1A2 -105.3206615651
3 ^1A2 -105.2856992566
1 ^3A2 -105.5625435393
2 ^3A2 -105.3207124236
3 ^3A2 -105.2863294499
Total SCF energy: -105.4220177660
Total RSTAR energy: -105.8302870185
Total CC3 energy: -105.8438435216
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1470015 | 4.00012 | 32263.109 | 82.45 |
| ^1A1 | 2 | 0.1647226 | 4.48233 | 36152.437 | 83.60 |
| ^1A1 | 3 | 0.2071245 | 5.63614 | 45458.573 | 86.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0736757 | 2.00482 | 16169.950 | 99.33 |
| ^3A1 | 2 | 0.1583048 | 4.30769 | 34743.884 | 95.98 |
| ^3A1 | 3 | 0.1995220 | 5.42927 | 43790.013 | 95.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611942 | 4.38632 | 35378.045 | 83.17 |
| ^1B1 | 2 | 0.2368845 | 6.44595 | 51990.136 | 82.85 |
| ^1B1 | 3 | 0.2648772 | 7.20768 | 58133.832 | 83.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1581054 | 4.30227 | 34700.122 | 95.58 |
| ^3B1 | 2 | 0.2339098 | 6.36501 | 51337.266 | 95.37 |
| ^3B1 | 3 | 0.2635296 | 7.17100 | 57838.059 | 95.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611942 | 4.38632 | 35378.045 | 83.17 |
| ^1B2 | 2 | 0.2368845 | 6.44595 | 51990.136 | 82.85 |
| ^1B2 | 3 | 0.2648772 | 7.20768 | 58133.832 | 83.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1581054 | 4.30227 | 34700.122 | 95.58 |
| ^3B2 | 2 | 0.2339098 | 6.36501 | 51337.266 | 95.37 |
| ^3B2 | 3 | 0.2635296 | 7.17100 | 57838.059 | 95.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2625811 | 7.14519 | 57629.882 | 83.69 |
| ^1A2 | 2 | 0.5037732 | 13.70837 | 110565.436 | 84.48 |
| ^1A2 | 3 | 0.5381188 | 14.64296 | 118103.415 | 82.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2628202 | 7.15170 | 57682.370 | 95.30 |
| ^3A2 | 2 | 0.5047687 | 13.73545 | 110783.914 | 95.77 |
| ^3A2 | 3 | 0.5381650 | 14.64421 | 118113.553 | 94.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.6968419807
2 ^1A1 -105.6791208961
3 ^1A1 -105.6367190215
1 ^3A1 -105.7701678085
2 ^3A1 -105.6855387380
3 ^3A1 -105.6443215414
1 ^1B1 -105.6826492846
2 ^1B1 -105.6069590310
3 ^1B1 -105.5789662917
1 ^3B1 -105.6857381291
2 ^3B1 -105.6099337248
3 ^3B1 -105.5803139318
1 ^1B2 -105.6826492846
2 ^1B2 -105.6069590310
3 ^1B2 -105.5789662917
1 ^3B2 -105.6857381291
2 ^3B2 -105.6099337248
3 ^3B2 -105.5803139318
1 ^1A2 -105.5812624561
2 ^1A2 -105.3400703212
3 ^1A2 -105.3057247640
1 ^3A2 -105.5810233052
2 ^3A2 -105.3390748647
3 ^3A2 -105.3056785692
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 45453.363 11515.705
Date and time (Linux) : Thu Jan 23 10:43:28 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 37 minutes 41 seconds
Total wall time used in DALTON: 3 hours 11 minutes 58 seconds
Date and time (Linux) : Thu Jan 23 10:43:28 2020
Host name : nazare065.cluster
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