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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:05 2020
Host name : nazare077.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.35454407 0.90116107 3.00594978
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.12 seconds
Total CPU time used in HERMIT: 4.41 seconds
Total wall time used in HERMIT: 1.12 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
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.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
-Implicit frozen core calculation
-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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -105.562264527 3.62D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933143
@ MULPOP Li 0.85; F -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.967477363 7.86D-01 -4.05D-01 4 1 1 0
Virial theorem: -V/T = 1.964785
@ MULPOP Li 0.38; F -0.38;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.022694211 3.35D-01 -5.52D-02 4 1 1 0
Virial theorem: -V/T = 1.958932
@ MULPOP Li 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.037256962 1.69D-01 -1.46D-02 4 1 1 0
Virial theorem: -V/T = 1.965317
@ MULPOP Li 0.21; F -0.21;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.042354080 6.71D-02 -5.10D-03 4 1 1 0
Virial theorem: -V/T = 1.964625
@ MULPOP Li 0.19; F -0.19;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.044007117 1.87D-02 -1.65D-03 4 1 1 0
Virial theorem: -V/T = 1.965076
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 7 -106.044099882 4.02D-03 -9.28D-05 4 1 1 0
Virial theorem: -V/T = 1.965019
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 8 -106.044103855 1.34D-03 -3.97D-06 4 1 1 0
Virial theorem: -V/T = 1.965055
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 9 -106.044104148 1.81D-04 -2.94D-07 4 1 1 0
Virial theorem: -V/T = 1.965045
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 10 -106.044104156 2.53D-05 -7.66D-09 4 1 1 0
Virial theorem: -V/T = 1.965046
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 11 -106.044104156 3.92D-06 -1.52D-10 4 1 1 0
Virial theorem: -V/T = 1.965045
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 12 -106.044104156 9.42D-07 -2.69D-12 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.044104155843 9.42D-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 -26.19017561 -2.71252271 -1.33809075 -0.38871465 0.01591407
0.04143676 0.07956373 0.13797958 0.17610785 0.18638620
0.21776836 0.34813886 0.43854110 0.45630814 0.48157743
0.50125872 0.56584055 0.73831561 0.89126072 0.99136507
1.00919711 1.11024311 1.20553962 1.27362374
2 B1 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789
0.46403565 0.50391678 0.53865022 0.73936232 0.99525621
1.18964168 1.27052359 1.32784082 1.37741589 1.39440181
1.74419733 2.13718786 2.68731872 3.59457397 4.07450421
4.80632494
3 B2 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789
0.46403565 0.50391678 0.53865022 0.73936232 0.99525621
1.18964168 1.27052359 1.32784082 1.37741589 1.39440181
1.74419733 2.13718786 2.68731872 3.59457397 4.07450421
4.80632494
4 A2 0.17610785 0.48157743 0.50125872 1.00919711 1.20553962
1.27362374 1.33552507 1.98054290 2.59584007 4.89157867
6.09224899 11.85923287 11.97511408 15.20496703 15.53266260
31.93820384
E(LUMO) : 0.01591407 au (symmetry 1)
- E(HOMO) : -0.38871465 au (symmetry 1)
------------------------------------------
gap : 0.40462872 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.556 0.913
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.044104155843
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -124.044104155843
@ Final gradient norm: 0.000000942161
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0011 -1.0003 0.1806 0.0536 -0.0181 0.0167 0.0225
2 Li :s -0.0016 -0.1977 -0.3454 0.6394 -0.1393 0.0331 -0.1534
3 Li :s -0.0030 -0.2079 -0.1075 -0.1919 -16.8818 11.0111 40.2988
4 Li :s -0.0041 -0.1830 -0.0991 0.4189 29.2694 -27.1475 -67.6851
5 Li :s 0.0001 0.0059 0.0033 -0.0223 -3.8699 2.8658 6.1629
6 Li :pz -0.0002 -0.1091 -0.1058 0.3511 -0.0148 0.0013 -0.0044
7 Li :pz -0.0027 0.2631 0.1431 -0.1203 -0.2742 -3.1437 1.1822
8 Li :pz -0.0001 0.0071 0.0033 -0.0369 -0.1820 -1.1692 1.1236
9 Li :pz 0.0000 -0.0014 -0.0007 0.0046 0.5088 1.4221 -0.6687
10 Li :dxx 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609
11 Li :dyy 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609
12 Li :dzz 0.0001 0.0014 0.0001 0.0106 -0.0194 -0.3168 0.1220
13 Li :dxx 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809
14 Li :dyy 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809
15 Li :dzz 0.0008 0.0613 0.0281 -0.0071 -0.0009 1.2394 -0.3199
16 Li :dxx 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923
17 Li :dyy 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923
18 Li :dzz 0.0006 0.0285 0.0139 -0.0883 -3.1774 3.0211 7.4811
19 Li :fxxz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275
20 Li :fyyz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275
21 Li :fzzz 0.0002 -0.0241 -0.0141 0.0269 -0.0059 0.0926 0.0037
22 Li :fxxz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667
23 Li :fyyz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667
24 Li :fzzz 0.0002 -0.0181 -0.0112 0.0072 0.0465 0.3481 -0.1694
25 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116
26 Li :g500 -0.0000 -0.0019 -0.0000 -0.0045 0.0116 -0.0061 -0.0231
27 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224
28 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116
29 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224
30 Li :g500 0.0000 -0.0015 -0.0005 -0.0012 -0.0074 -0.0697 0.0378
31 F :s -1.0018 0.0095 0.0074 0.0005 0.0002 0.0028 -0.0016
32 F :s -0.0094 -0.3301 -0.9015 0.1929 0.0063 -0.0111 0.0092
33 F :s -0.0006 -0.0181 -0.0027 0.0050 -0.0074 -0.0442 0.0358
34 F :s 0.0032 0.0681 -0.0179 -0.0187 -0.0534 0.0225 0.1706
35 F :s 0.0044 0.1643 -0.0059 -0.1506 0.4885 2.8196 -1.7910
36 F :pz 0.0005 0.2167 -0.1652 -0.9485 0.0961 -0.0541 0.1306
37 F :pz 0.0008 0.0271 0.0070 -0.0459 -0.0148 0.0666 0.0425
38 F :pz -0.0009 -0.1001 0.0522 0.0906 0.0691 -0.2991 -0.1596
39 F :pz -0.0004 -0.0789 0.0143 -0.0522 -0.0611 -0.4319 0.3622
46 F :dxx -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542
47 F :dyy -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542
48 F :dzz 0.0001 0.0017 -0.0056 -0.0153 -0.0139 -0.0190 0.0597
52 F :fxxz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179
53 F :fyyz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179
54 F :fzzz 0.0000 0.0067 -0.0020 -0.0123 -0.0064 0.0215 0.0178
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0022 -0.0000 0.0385 0.0354 0.0294 -0.1404 0.2458
2 Li :s 0.0260 -0.0000 0.1374 0.2983 0.1909 -0.4295 0.3348
3 Li :s 20.9996 -0.0000 36.3978 52.8672 -28.5946 62.9417 9.2805
4 Li :s -54.3785 0.0000 -66.9823 -76.4425 89.8739 -87.7684 -26.3802
5 Li :s 3.6700 -0.0000 4.2613 4.7567 -4.2031 4.2553 1.2147
6 Li :pz -0.0431 0.0000 -0.0584 0.0259 0.0282 0.0706 0.0259
7 Li :pz -7.5618 0.0000 -2.0744 5.4784 17.2517 8.5283 -4.3630
8 Li :pz -2.9989 0.0000 -0.4989 2.2742 3.3301 1.6330 0.0651
9 Li :pz 1.2253 0.0000 0.1384 -0.7130 -0.8259 -0.3993 -0.0386
10 Li :dxx 0.0584 0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131
11 Li :dyy 0.0584 -0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131
12 Li :dzz -0.5016 0.0000 -0.6373 0.8873 1.0610 0.9510 -1.1161
13 Li :dxx 2.0920 -1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480
14 Li :dyy 2.0920 1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480
15 Li :dzz 1.8334 -0.0000 2.8272 -3.3138 -3.6714 -2.8027 3.6862
16 Li :dxx 6.3069 0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598
17 Li :dyy 6.3069 -0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598
18 Li :dzz 6.7851 -0.0000 6.9349 9.4169 -11.8398 10.5938 2.8787
19 Li :fxxz 0.3883 0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970
20 Li :fyyz 0.3883 -0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970
21 Li :fzzz 0.2295 -0.0000 0.0819 -0.1010 -0.4928 0.0348 -0.2407
22 Li :fxxz 0.8326 -0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217
23 Li :fyyz 0.8326 0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217
24 Li :fzzz 0.8498 -0.0000 0.2481 -0.7604 -1.8911 -0.7940 -0.1494
25 Li :g500 -0.0369 0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731
26 Li :g500 -0.0739 -0.0000 0.1492 -0.0874 0.0463 0.3247 0.1463
27 Li :g500 -0.1036 0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243
28 Li :g500 -0.0369 -0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731
29 Li :g500 -0.1036 -0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243
30 Li :g500 -0.0795 0.0000 -0.1775 0.2388 0.1693 0.2686 -0.4442
31 F :s 0.0105 0.0000 -0.0072 0.0009 -0.0224 -0.0265 0.0281
32 F :s 0.1142 0.0000 -0.0343 -0.0483 0.0592 0.0036 0.1369
33 F :s -0.1393 0.0000 0.0810 0.0232 0.3294 0.4254 -0.4513
34 F :s 0.1412 0.0000 0.2138 0.1250 -0.0452 1.6837 -2.8481
35 F :s 6.8638 -0.0000 0.8387 -5.6692 -15.9790 -13.8845 13.2944
36 F :pz 0.0183 -0.0000 0.0542 -0.1803 0.1040 -0.0121 0.0589
37 F :pz 0.1894 0.0000 0.0457 0.0234 -0.4112 0.0562 -0.1007
38 F :pz -0.8431 -0.0000 -0.2121 -0.0667 1.8012 -0.2485 0.3945
39 F :pz -0.9787 0.0000 -0.3558 1.0735 2.2231 1.0768 0.7894
40 F :dxx -0.0036 0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105
41 F :dyy -0.0036 -0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105
42 F :dzz -0.0034 0.0000 0.0019 -0.0013 0.0086 0.0128 -0.0109
43 F :dxx -0.0101 0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356
44 F :dyy -0.0101 -0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356
45 F :dzz -0.0120 0.0000 0.0038 0.0003 0.0252 0.0352 -0.0331
46 F :dxx -0.1028 0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919
47 F :dyy -0.1028 -0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919
48 F :dzz -0.0613 0.0000 0.1031 0.0329 0.1822 0.6015 -0.8058
52 F :fxxz 0.0621 -0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167
53 F :fyyz 0.0621 0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167
54 F :fzzz 0.0635 0.0000 0.0131 0.0179 -0.1373 0.0239 -0.0176
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000
2 Li :px 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000
3 Li :px -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000
4 Li :px 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000
5 Li :dxz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000
6 Li :dxz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000
7 Li :dxz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 0.0000
8 Li :fxxx -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860
9 Li :fxyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579
10 Li :fxzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000
11 Li :fxxx -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656
12 Li :fxyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968
13 Li :fxzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000
14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038
15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113
16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000
17 F :px -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000
18 F :px -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000
19 F :px 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000
20 F :px -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000
23 F :dxz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000
27 F :fxxx -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027
28 F :fxyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082
29 F :fxzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1045 0.2678 0.0572 -0.1149
2 Li :px -0.3984 11.3018 -18.9288 -8.0779
3 Li :px 1.2413 2.1121 -0.4329 0.4218
4 Li :px -0.3440 -0.5226 0.0617 -0.1225
5 Li :dxz 1.9862 0.5884 -4.3473 1.0878
6 Li :dxz -8.2442 5.1597 5.0696 -9.4308
7 Li :dxz 1.5343 -0.6844 -0.7582 1.0002
8 Li :fxxx -0.0318 -0.2468 0.5583 0.5278
9 Li :fxyy -0.0318 -0.2468 0.5583 0.5278
10 Li :fxzz 0.2392 0.5965 -0.6784 -0.2642
11 Li :fxxx -0.1173 -1.3481 1.5626 0.4250
12 Li :fxyy -0.1173 -1.3481 1.5626 0.4250
13 Li :fxzz -0.5932 -0.7399 0.4049 0.2960
14 Li :g500 0.5927 -0.2078 -1.0141 0.6458
15 Li :g500 0.5927 -0.2078 -1.0141 0.6458
16 Li :g500 0.6312 0.0240 -1.2783 0.7978
17 F :px 0.1995 -0.3370 -0.0317 -0.3322
18 F :px 0.3557 0.2291 0.2465 0.1644
19 F :px -1.5551 -0.9836 -1.0632 -0.9159
20 F :px 0.6418 -7.2876 14.0466 5.2223
21 F :dxz -0.0017 -0.0077 0.0081 0.0148
22 F :dxz -0.0112 0.0045 -0.0123 -0.0325
23 F :dxz -0.0233 0.2169 -0.3010 -0.4356
27 F :fxxx 0.1518 0.0713 0.1230 0.1101
28 F :fxyy 0.1518 0.0713 0.1230 0.1101
29 F :fxzz 0.1561 0.0714 0.1342 0.1232
30 F :g500 0.0007 -0.0057 0.0069 0.0124
31 F :g500 0.0007 -0.0057 0.0069 0.0124
32 F :g500 0.0003 -0.0050 0.0068 0.0128
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000
2 Li :py 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000
3 Li :py -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000
4 Li :py 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000
5 Li :dyz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000
6 Li :dyz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000
7 Li :dyz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 -0.0000
8 Li :fxxy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579
9 Li :fyyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860
10 Li :fyzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000
11 Li :fxxy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968
12 Li :fyyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656
13 Li :fyzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000
14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113
15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038
16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000
17 F :py -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000
18 F :py -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000
19 F :py 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000
20 F :py -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000
23 F :dyz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000
27 F :fxxy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082
28 F :fyyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027
29 F :fyzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1045 0.2678 0.0572 -0.1149
2 Li :py -0.3984 11.3018 -18.9288 -8.0779
3 Li :py 1.2413 2.1121 -0.4329 0.4218
4 Li :py -0.3440 -0.5226 0.0617 -0.1225
5 Li :dyz 1.9862 0.5884 -4.3473 1.0878
6 Li :dyz -8.2442 5.1597 5.0696 -9.4308
7 Li :dyz 1.5343 -0.6844 -0.7582 1.0002
8 Li :fxxy -0.0318 -0.2468 0.5583 0.5278
9 Li :fyyy -0.0318 -0.2468 0.5583 0.5278
10 Li :fyzz 0.2392 0.5965 -0.6784 -0.2642
11 Li :fxxy -0.1173 -1.3481 1.5626 0.4250
12 Li :fyyy -0.1173 -1.3481 1.5626 0.4250
13 Li :fyzz -0.5932 -0.7399 0.4049 0.2960
14 Li :g500 0.5927 -0.2078 -1.0141 0.6458
15 Li :g500 0.5927 -0.2078 -1.0141 0.6458
16 Li :g500 0.6312 0.0240 -1.2783 0.7978
17 F :py 0.1995 -0.3370 -0.0317 -0.3322
18 F :py 0.3557 0.2291 0.2465 0.1644
19 F :py -1.5551 -0.9836 -1.0632 -0.9159
20 F :py 0.6418 -7.2876 14.0466 5.2223
21 F :dyz -0.0017 -0.0077 0.0081 0.0148
22 F :dyz -0.0112 0.0045 -0.0123 -0.0325
23 F :dyz -0.0233 0.2169 -0.3010 -0.4356
27 F :fxxy 0.1518 0.0713 0.1230 0.1101
28 F :fyyy 0.1518 0.0713 0.1230 0.1101
29 F :fyzz 0.1561 0.0714 0.1342 0.1232
30 F :g500 0.0007 -0.0057 0.0069 0.0124
31 F :g500 0.0007 -0.0057 0.0069 0.0124
32 F :g500 0.0003 -0.0050 0.0068 0.0128
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8496 1.7714 -0.6809 -3.0413 0.0014 0.0000 -0.0505
2 Li :dxy 3.8220 -8.3162 2.7810 11.3813 1.1834 -0.0000 0.7878
3 Li :dxy -1.8531 1.7010 -0.5644 -1.4193 -0.1277 0.0000 -0.0822
4 Li :fxyz -0.0137 -0.1936 -0.5123 -0.0491 0.8939 0.0000 1.5376
5 Li :fxyz 0.0358 0.4847 1.2655 0.0567 -0.4609 -0.0000 -0.9685
6 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 -0.2887 -0.0449
7 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 0.2887 -0.0449
8 Li :g500 -0.2902 0.6131 -0.2543 -1.0918 0.5542 0.0000 -0.3250
9 F :dxy -0.0004 -0.0031 -0.0015 -0.0054 0.0176 -0.0000 0.0101
10 F :dxy -0.0014 0.0030 0.0173 -0.0120 -0.0294 0.0000 -0.0034
11 F :dxy -0.0033 0.0403 0.1560 -0.0359 -0.4247 0.0000 -0.1101
13 F :fxyz 0.0015 -0.0055 -0.0142 0.0155 0.0134 -0.0000 0.0285
14 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 0.0003 0.0053
15 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 -0.0003 0.0053
16 F :g500 -0.0001 -0.0024 -0.0035 -0.0022 0.0147 -0.0000 0.0055
Orbital 8 9 10
1 Li :dxy -0.9411 -1.0909 0.0928
2 Li :dxy 9.8436 -1.4767 2.5679
3 Li :dxy -0.9522 0.1236 -0.2354
4 Li :fxyz -0.2328 -1.4055 0.1511
5 Li :fxyz 0.1064 0.5268 -0.1222
6 Li :g500 -1.0778 0.2440 -0.2877
7 Li :g500 -1.0778 0.2440 -0.2877
8 Li :g500 -1.1312 -0.1653 -0.3697
9 F :dxy 0.0083 -0.0076 -0.0457
10 F :dxy 0.0311 0.1980 0.0085
11 F :dxy 0.1865 2.0176 -0.0546
12 F :fxyz -0.0067 0.0031 -0.0883
13 F :fxyz 0.0105 -0.0117 1.1079
14 F :g500 -0.0021 -0.0367 -0.0288
15 F :g500 -0.0021 -0.0367 -0.0288
16 F :g500 -0.0004 -0.0338 -0.0384
Total CPU time used in SIRIUS : 2.65 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1902
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7125
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -106.3360249249119249
Iter. 1: Coupled cluster CC2 energy : -106.3358239109914649
Iter. 2: Coupled cluster CC2 energy : -106.3393601400375701
Iter. 3: Coupled cluster CC2 energy : -106.3409946619330810
Iter. 4: Coupled cluster CC2 energy : -106.3411670774461442
Iter. 5: Coupled cluster CC2 energy : -106.3411609566290963
Iter. 6: Coupled cluster CC2 energy : -106.3412715699446380
Iter. 7: Coupled cluster CC2 energy : -106.3412910052471716
Iter. 8: Coupled cluster CC2 energy : -106.3412846026096901
Iter. 9: Coupled cluster CC2 energy : -106.3412843018539888
Iter. 10: Coupled cluster CC2 energy : -106.3412837041268091
Iter. 11: Coupled cluster CC2 energy : -106.3412833664115169
Iter. 12: Coupled cluster CC2 energy : -106.3412834913827254
Iter. 13: Coupled cluster CC2 energy : -106.3412834354902259
Iter. 14: Coupled cluster CC2 energy : -106.3412833492085099
Iter. 15: Coupled cluster CC2 energy : -106.3412833352740989
Iter. 16: Coupled cluster CC2 energy : -106.3412833441653333
CC2 energy converged to within 0.10D-07 is -106.341283344165
Final 2-norm of the CC vector function: 1.17713034D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total MP2 energy: -106.3360249249
Total CC2 energy: -106.3412833442
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525528068 4.1511730385
2 0.2148340486 5.8459318369
3 0.2465647520 6.7093681988
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.188730537350779
@@ 1 2 -106.126449295598448
@@ 1 3 -106.094718592183824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9851 %
Double Excitation Contribution : 9.0149 %
||T1||/||T2|| : 3.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.700109 |
| 1 1 | 3 2 | 59 | | 0.573424 |
| 1 1 | 7 2 | 63 | | -0.207786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.081926 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.152350 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.092458 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.069494 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.076987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190772
Printed all double excitations greater than 0.060050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9027 %
Double Excitation Contribution : 9.0973 %
||T1||/||T2|| : 3.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.826236 |
| 1 1 | 4 2 | 60 | | -0.428383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.104582 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109334 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.100433 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.077314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7145 %
Double Excitation Contribution : 8.2855 %
||T1||/||T2|| : 3.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632849 |
| 1 1 | 3 2 | 59 | | -0.605256 |
| 1 1 | 6 2 | 62 | | 0.240945 |
| 1 1 | 7 2 | 63 | | 0.252492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.094725 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.062801 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.063573 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.082182 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.097564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191535
Printed all double excitations greater than 0.057569
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1365694211 3.7162429897
2 0.2132440494 5.8026657575
3 0.2434367387 6.6242506279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.204713923034930
@@ 1 2 -106.128039294811245
@@ 1 3 -106.097846605453583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3984 %
Double Excitation Contribution (+/-): 0.4657 % / 1.1359 %
||T1||/||T2|| : 7.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.671118 |
| 1 1 | 3 2 | 59 | | 0.622543 |
| 1 1 | 7 2 | 63 | | -0.298591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.027506 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.027871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2659 %
Double Excitation Contribution (+/-): 0.5999 % / 2.1342 %
||T1||/||T2|| : 5.9645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.839862 |
| 1 1 | 4 2 | 60 | | -0.453349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.049484 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057034 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.047922 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8019 %
Double Excitation Contribution (+/-): 0.6471 % / 2.5510 %
||T1||/||T2|| : 5.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.709824 |
| 1 1 | 3 2 | 59 | | -0.563367 |
| 1 1 | 6 2 | 62 | | 0.211561 |
| 1 1 | 7 2 | 63 | | 0.280203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.091016 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.060210 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2105748880 5.7300341824
2 0.2810510021 7.6477868021
3 0.3185054529 8.6669742523
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.130708456163859
@@ 2 2 -106.060232342015624
@@ 2 3 -106.022777891249618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9249 %
Double Excitation Contribution : 9.0751 %
||T1||/||T2|| : 3.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.809470 |
| 2 1 | 2 2 | 33 | | 0.469733 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.105318 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116345 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.097003 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073729 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.064258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5899 %
Double Excitation Contribution : 9.4101 %
||T1||/||T2|| : 3.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.472529 |
| 2 1 | 2 2 | 33 | | 0.774707 |
| 2 1 | 4 2 | 35 | | 0.258081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.093513 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067675 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.066927 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.069763 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.096317 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.113694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.190357
Printed all double excitations greater than 0.061352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3601 %
Double Excitation Contribution : 8.6399 %
||T1||/||T2|| : 3.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.932533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.106657 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.119567 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105727 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.083865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191165
Printed all double excitations greater than 0.058788
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2102184141 5.7203340348
2 0.2805072352 7.6329901512
3 0.3183557406 8.6629003735
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.131064930037482
@@ 2 2 -106.060776108945191
@@ 2 3 -106.022927603543451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.5799 % / 2.2343 %
||T1||/||T2|| : 5.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.830645 |
| 2 1 | 2 2 | 33 | | 0.490216 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.050508 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.057335 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.049669 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0276 %
Double Excitation Contribution (+/-): 0.6088 % / 2.3637 %
||T1||/||T2|| : 5.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.497345 |
| 2 1 | 2 2 | 33 | | 0.795560 |
| 2 1 | 4 2 | 35 | | 0.277433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.045029 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.035225 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.036072 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040191 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.046498 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2586 %
Double Excitation Contribution (+/-): 0.5817 % / 2.1597 %
||T1||/||T2|| : 5.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.962809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052751 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.059646 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.052734 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.042399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033115
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2105748880 5.7300341824
2 0.2810510021 7.6477868021
3 0.3185054529 8.6669742523
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.130708456163859
@@ 3 2 -106.060232342015667
@@ 3 3 -106.022777891249717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9249 %
Double Excitation Contribution : 9.0751 %
||T1||/||T2|| : 3.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.809470 |
| 3 1 | 2 2 | 33 | | 0.469733 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.105318 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116345 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.097003 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073729 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.064258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5899 %
Double Excitation Contribution : 9.4101 %
||T1||/||T2|| : 3.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.472529 |
| 3 1 | 2 2 | 33 | | 0.774707 |
| 3 1 | 4 2 | 35 | | 0.258081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.093513 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067675 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.066927 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.069763 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.096317 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.113694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.190357
Printed all double excitations greater than 0.061352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3601 %
Double Excitation Contribution : 8.6399 %
||T1||/||T2|| : 3.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.932533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.106657 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.119567 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105727 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.083865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191165
Printed all double excitations greater than 0.058788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2102184141 5.7203340348
2 0.2805072352 7.6329901512
3 0.3183557406 8.6629003735
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.131064930037482
@@ 3 2 -106.060776108945220
@@ 3 3 -106.022927603543536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution (+/-): 0.5799 % / 2.2343 %
||T1||/||T2|| : 5.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.830645 |
| 3 1 | 2 2 | 33 | | 0.490216 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.050508 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.057335 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.049669 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0276 %
Double Excitation Contribution (+/-): 0.6088 % / 2.3637 %
||T1||/||T2|| : 5.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.497345 |
| 3 1 | 2 2 | 33 | | 0.795560 |
| 3 1 | 4 2 | 35 | | 0.277433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.045029 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.035225 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.036072 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040191 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.046498 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2586 %
Double Excitation Contribution (+/-): 0.5817 % / 2.1597 %
||T1||/||T2|| : 5.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.962809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052751 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.059646 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.052734 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.042399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033115
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3127100536 8.5092734160
2 0.4760540950 12.9540908846
3 0.4773528896 12.9894328824
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.028573290522857
@@ 4 2 -105.865229249136604
@@ 4 3 -105.863930454575680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2228 %
Double Excitation Contribution : 8.7772 %
||T1||/||T2|| : 3.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.942434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.113100 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.127967 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.107450 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.082234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0285 %
Double Excitation Contribution : 8.9715 %
||T1||/||T2|| : 3.1853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.582548 |
| 2 3 | 2 1 | 65 | | 0.314941 |
| 3 2 | 1 1 | 33 | | 0.582548 |
| 3 2 | 2 1 | 34 | | 0.314941 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.066898 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.076106 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.065438 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.066898 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.076106 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.065438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190818
Printed all double excitations greater than 0.059905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0910 %
Double Excitation Contribution : 8.9090 %
||T1||/||T2|| : 3.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.586314 |
| 2 3 | 2 1 | 65 | | -0.309811 |
| 3 2 | 1 1 | 33 | | 0.586314 |
| 3 2 | 2 1 | 34 | | 0.309811 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.067476 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.076747 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.065970 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.067476 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.076747 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.065970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.190883
Printed all double excitations greater than 0.059696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3135108993 8.5310655354
2 0.4747137526 12.9176183129
3 0.4773278894 12.9887525925
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.027772444844771
@@ 4 2 -105.866569591524126
@@ 4 3 -105.863955454767179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1239 %
Double Excitation Contribution (+/-): 0.6157 % / 2.2604 %
||T1||/||T2|| : 5.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.055979 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.063807 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.055610 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.042872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3323 %
Double Excitation Contribution (+/-): 1.3884 % / 2.2793 %
||T1||/||T2|| : 5.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.590588 |
| 2 3 | 2 1 | 65 | | 0.333257 |
| 3 2 | 1 1 | 33 | | 0.590588 |
| 3 2 | 2 1 | 34 | | 0.333257 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.038471 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.038471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2200 %
Double Excitation Contribution (+/-): 1.4299 % / 2.3500 %
||T1||/||T2|| : 5.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.602479 |
| 2 3 | 2 1 | 65 | | -0.318414 |
| 3 2 | 1 1 | 33 | | 0.602479 |
| 3 2 | 2 1 | 34 | | 0.318414 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.039427 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.039427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038884
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.3412833441653333
Iter. 1: Coupled cluster CCSD energy : -106.3277392021219612
Iter. 2: Coupled cluster CCSD energy : -106.3306961243571465
Iter. 3: Coupled cluster CCSD energy : -106.3325299450073089
Iter. 4: Coupled cluster CCSD energy : -106.3322016023404331
Iter. 5: Coupled cluster CCSD energy : -106.3319578611798732
Iter. 6: Coupled cluster CCSD energy : -106.3319306370955388
Iter. 7: Coupled cluster CCSD energy : -106.3319211085758411
Iter. 8: Coupled cluster CCSD energy : -106.3319181876470623
Iter. 9: Coupled cluster CCSD energy : -106.3319219478037922
Iter. 10: Coupled cluster CCSD energy : -106.3319213397756613
Iter. 11: Coupled cluster CCSD energy : -106.3319213469676328
CCSD energy converged to within 0.10D-07 is -106.331921346968
Final 2-norm of the CC vector function: 1.66597051D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.3412833442
Total CCSD energy: -106.3319213470
+--------------------------------------------+
! 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: 37954
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 0.1730341234 4.7084980138
2 0.2419370102 6.5834409403
3 0.2776482826 7.5551940926
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.158887223548561
@@ 1 2 -106.089984336727241
@@ 1 3 -106.054273064386464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9560 %
Double Excitation Contribution : 6.0440 %
||T1||/||T2|| : 3.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.669474 |
| 1 1 | 3 2 | 59 | | 0.601397 |
| 1 1 | 7 2 | 63 | | -0.246247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.101648 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.077848 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.055008 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.054233 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.076787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.193862
Printed all double excitations greater than 0.049169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5152 %
Double Excitation Contribution : 5.4848 %
||T1||/||T2|| : 4.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.813089 |
| 1 1 | 4 2 | 60 | | -0.473693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.055449 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.067594 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.075042 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.069001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0833 %
Double Excitation Contribution : 4.9167 %
||T1||/||T2|| : 4.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.698150 |
| 1 1 | 3 2 | 59 | | -0.543258 |
| 1 1 | 6 2 | 62 | | 0.252466 |
| 1 1 | 7 2 | 63 | | 0.270322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.049002 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.046855 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058161 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.047175 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.072084 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.044980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044347
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.1448851258 3.9425248256
2 0.2359446028 6.4203792403
3 0.2744669838 7.4686265489
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.187036221126462
@@ 1 2 -106.095976744120961
@@ 1 3 -106.057454363176845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8693 %
Double Excitation Contribution (+/-): 0.2682 % / 0.8625 %
||T1||/||T2|| : 9.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.631848 |
| 1 1 | 3 2 | 59 | | 0.637933 |
| 1 1 | 7 2 | 63 | | -0.338558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.022817 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4365 %
Double Excitation Contribution (+/-): 0.2850 % / 1.2785 %
||T1||/||T2|| : 7.9347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.791967 |
| 1 1 | 4 2 | 60 | | -0.506451 |
| 1 1 | 6 2 | 62 | | -0.204103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.025965 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.034200 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.034063 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3470 %
Double Excitation Contribution (+/-): 0.2859 % / 1.3671 %
||T1||/||T2|| : 7.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.759160 |
| 1 1 | 3 2 | 59 | | -0.492449 |
| 1 1 | 6 2 | 62 | | 0.220961 |
| 1 1 | 7 2 | 63 | | 0.293572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.050513 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.044968 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.033260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025714
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2357898159 6.4161672739
2 0.3097060425 8.4275301134
3 0.3429055456 9.3309345504
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.096131531043682
@@ 2 2 -106.022215304510510
@@ 2 3 -105.989015801318359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6279 %
Double Excitation Contribution : 5.3721 %
||T1||/||T2|| : 4.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.777777 |
| 2 1 | 2 2 | 33 | | 0.532598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.049126 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.054014 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.068792 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.070777 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.063908 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.049377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6250 %
Double Excitation Contribution : 5.3750 %
||T1||/||T2|| : 4.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.553958 |
| 2 1 | 2 2 | 33 | | 0.733495 |
| 2 1 | 4 2 | 35 | | 0.286788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.068290 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.059411 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.046643 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.049542 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.046720 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.051368 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.067384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.940705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.063102 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.080265 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.084710 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2332142611 6.3460828621
2 0.3076713249 8.3721626320
3 0.3411484055 9.2831203346
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.098707085865740
@@ 2 2 -106.024250022076544
@@ 2 3 -105.990772941470496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4066 %
Double Excitation Contribution (+/-): 0.2686 % / 1.3248 %
||T1||/||T2|| : 7.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.774390 |
| 2 1 | 2 2 | 33 | | 0.559100 |
| 2 1 | 4 2 | 35 | | 0.207798 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.025968 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.033389 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.034888 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3711 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3487 %
||T1||/||T2|| : 7.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.588163 |
| 2 1 | 2 2 | 33 | | 0.724419 |
| 2 1 | 4 2 | 35 | | 0.304378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032323 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029343 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.025760 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026871 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3805 %
Double Excitation Contribution (+/-): 0.2798 % / 1.3397 %
||T1||/||T2|| : 7.7941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.956268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.031410 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.040041 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.042030 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.039190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025452
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2357898159 6.4161672739
2 0.3097060425 8.4275301134
3 0.3429055456 9.3309345504
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.096131531043682
@@ 3 2 -106.022215304510482
@@ 3 3 -105.989015801318288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6279 %
Double Excitation Contribution : 5.3721 %
||T1||/||T2|| : 4.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.777777 |
| 3 1 | 2 2 | 33 | | 0.532598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.049126 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.054014 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.068792 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.070777 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.063908 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.049377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6250 %
Double Excitation Contribution : 5.3750 %
||T1||/||T2|| : 4.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.553958 |
| 3 1 | 2 2 | 33 | | 0.733495 |
| 3 1 | 4 2 | 35 | | 0.286788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.068290 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.059411 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.046643 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.049542 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.046720 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.051368 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.067384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.940705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.063102 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.080265 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.084710 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2332142611 6.3460828621
2 0.3076713249 8.3721626320
3 0.3411484055 9.2831203346
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.098707085865740
@@ 3 2 -106.024250022076529
@@ 3 3 -105.990772941470425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4066 %
Double Excitation Contribution (+/-): 0.2686 % / 1.3248 %
||T1||/||T2|| : 7.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.774390 |
| 3 1 | 2 2 | 33 | | 0.559100 |
| 3 1 | 4 2 | 35 | | 0.207798 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.025968 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.033389 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.034888 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3711 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3487 %
||T1||/||T2|| : 7.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.588163 |
| 3 1 | 2 2 | 33 | | 0.724419 |
| 3 1 | 4 2 | 35 | | 0.304378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032323 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029343 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.025760 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026871 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.031025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3805 %
Double Excitation Contribution (+/-): 0.2798 % / 1.3397 %
||T1||/||T2|| : 7.7941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.956268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.031410 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.040041 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.042030 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.039190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025452
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.3383653476 9.2073894769
2 0.5160873592 14.0434514182
3 0.5178368913 14.0910586082
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.993555999368454
@@ 4 2 -105.815833987728709
@@ 4 3 -105.814084455634315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6887 %
Double Excitation Contribution : 5.3113 %
||T1||/||T2|| : 4.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.956823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.065021 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083229 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.085818 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194616
Printed all double excitations greater than 0.046093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2176 %
Double Excitation Contribution : 4.7824 %
||T1||/||T2|| : 4.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.547624 |
| 2 3 | 2 1 | 65 | | 0.375723 |
| 3 2 | 1 1 | 33 | | 0.547624 |
| 3 2 | 2 1 | 34 | | 0.375723 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009426 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009366 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009366 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009426 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011996 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019999 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016541 |
| 4 1 1 1 | 11 5 1 2 | 11 61 | 23607 | 0.009076 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012661 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014528 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.009339 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019867 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013030 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009737 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.008835 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.019932 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.013836 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028132 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.022583 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023605 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021455 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.015849 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012540 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.014670 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016819 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014236 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.010928 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012716 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.016621 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.029732 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.009029 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.038067 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.039230 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035134 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.016678 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.011564 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022781 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018473 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018487 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017045 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012251 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009808 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.020276 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.026493 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.026844 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023078 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013155 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011186 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.011937 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013659 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011382 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.029732 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.009029 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.038067 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039230 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.008835 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019932 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.013836 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028132 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.022583 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023605 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021455 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.015849 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012540 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.020276 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.026493 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.026844 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023078 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013155 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011186 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014528 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.009339 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.019867 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.014670 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016819 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014236 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.010928 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035134 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019999 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.016541 |
| 3 2 2 2 | 15 6 1 1 | 47 118 | 29001 | 0.009076 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012661 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011996 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013030 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.009737 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.016678 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.011564 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022781 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.018473 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018487 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017045 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012251 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009808 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012716 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.016621 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.011937 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013659 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.008747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3471 %
Double Excitation Contribution : 4.6529 %
||T1||/||T2|| : 4.5268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.552195 |
| 2 3 | 2 1 | 65 | | -0.371592 |
| 3 2 | 1 1 | 33 | | 0.552195 |
| 3 2 | 2 1 | 34 | | 0.371592 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009523 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009523 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.009523 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.009523 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012072 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020164 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016669 |
| 4 1 1 1 | 11 5 1 2 | 11 61 | 23607 | 0.009145 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012758 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.012180 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018823 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013124 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009810 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.019193 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.013642 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028013 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.022645 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023658 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021561 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.015921 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012614 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.014197 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016331 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013914 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.010678 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012180 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.016164 |
| 3 1 2 1 | 7 10 1 2 | 39 66 | 24105 | -0.008730 |
| 3 1 2 1 | 11 10 1 2 | 43 66 | 24109 | 0.008630 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.030000 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.009105 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.038410 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.039576 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035424 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.016651 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.011575 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022868 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018588 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018628 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017193 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012369 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009906 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.020119 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.026301 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.026621 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.022820 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013006 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011048 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.011731 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013485 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011278 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.030000 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.009105 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.038410 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.039576 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.019193 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.013642 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.028013 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.022645 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.023658 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021561 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | 0.015921 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012614 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.020119 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.026301 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026621 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.022820 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013006 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011048 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.012180 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018823 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.014197 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016331 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013914 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | 0.010678 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.035424 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020164 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016669 |
| 3 2 2 2 | 15 6 1 1 | 47 118 | 29001 | -0.009145 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012758 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012072 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013124 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009810 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.016651 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.011575 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022868 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.018588 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.018628 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017193 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | 0.012369 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009906 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.012180 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016164 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.011731 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013485 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011278 |
| 2 2 3 2 | 12 11 1 1 | 75 123 | 29499 | 0.008730 |
| 2 2 3 2 | 16 11 1 1 | 79 123 | 29503 | -0.008630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.008628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.3384332365 9.2092368288
2 0.5128690671 13.9558772344
3 0.5175093527 14.0821458285
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.993488110430292
@@ 4 2 -105.819052279862035
@@ 4 3 -105.814411994271978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3451 %
Double Excitation Contribution (+/-): 0.2923 % / 1.3626 %
||T1||/||T2|| : 7.7089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.975214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.032615 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.041874 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.043621 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3150 %
Double Excitation Contribution (+/-): 0.5144 % / 1.1705 %
||T1||/||T2|| : 7.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539628 |
| 2 3 | 2 1 | 65 | | 0.393887 |
| 3 2 | 1 1 | 33 | | 0.539628 |
| 3 2 | 2 1 | 34 | | 0.393887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005902 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008283 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009858 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006817 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008157 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005334 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006239 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006286 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009853 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006415 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009298 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.006621 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013652 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.011052 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011581 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010555 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.007809 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006184 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.007530 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008667 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007432 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | (-) 23824 | 0.005731 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005342 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008021 |
| 3 1 2 1 | 7 10 1 2 | 39 66 | (-) 24105 | 0.005423 |
| 3 1 2 1 | 11 10 1 2 | 43 66 | (-) 24109 | -0.005260 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.012449 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.014785 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.015864 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018904 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016385 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.019417 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014788 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017331 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007571 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.005459 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008762 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010963 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.007601 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009007 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007432 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009039 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007042 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008369 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | (-) 23681 | 0.006025 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008416 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010935 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.011131 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.014229 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011628 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014287 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010248 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.012165 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005792 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006918 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005885 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.006039 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005579 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006956 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005898 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.012449 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.014785 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.015864 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.018904 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016385 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.019417 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009298 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.006621 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013652 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.011052 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011581 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010555 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007809 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006184 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008416 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010935 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.011131 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.014229 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011628 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014287 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010248 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.012165 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005792 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006918 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005885 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006286 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009853 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.007530 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008667 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007432 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | (-) 29249 | 0.005731 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.014788 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017331 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008283 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009858 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006817 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008157 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005334 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006239 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008762 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005342 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007042 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005902 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006415 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007571 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.005459 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010963 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.009007 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009039 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008369 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | (-) 29044 | 0.006025 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008021 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006039 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006956 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005898 |
| 2 2 3 2 | 12 11 1 1 | 75 123 | (-) 29499 | 0.005423 |
| 2 2 3 2 | 16 11 1 1 | 79 123 | (-) 29503 | -0.005260 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.007601 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007432 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.005192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2633 %
Double Excitation Contribution (+/-): 0.5258 % / 1.2109 %
||T1||/||T2|| : 7.5221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.559081 |
| 2 3 | 2 1 | 65 | | -0.378531 |
| 3 2 | 1 1 | 33 | | 0.559081 |
| 3 2 | 2 1 | 34 | | 0.378531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006124 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008580 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010212 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007057 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008447 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005526 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006464 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007139 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009884 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006649 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.010102 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.007026 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014316 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.011515 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012048 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010961 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.008103 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006415 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.007369 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008467 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007195 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | (-) 23824 | 0.005548 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005441 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007846 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.012904 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.015285 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016445 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.019535 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016979 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.020074 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015314 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017944 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007935 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.005706 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009306 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011398 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008046 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009349 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007848 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009340 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007419 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008651 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | (-) 23681 | 0.006212 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008026 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010448 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.010660 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.013594 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011144 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013648 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009794 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011647 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005544 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006631 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005647 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.005813 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005666 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006679 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005626 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.012904 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015285 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.016445 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.019535 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016979 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.020074 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010102 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.007026 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014316 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.011515 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012048 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010961 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | -0.008103 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006415 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.008026 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010448 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.010660 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013594 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011144 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013648 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009794 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011647 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005544 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006631 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.005647 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007139 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009884 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.007369 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008467 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007195 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | (-) 29249 | -0.005548 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015314 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017944 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008580 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010212 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007057 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008447 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005526 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006464 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009306 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005441 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007419 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006124 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006649 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007935 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.005706 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011398 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.009349 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009340 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008651 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | (-) 29044 | -0.006212 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007846 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.005813 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006679 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005626 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.008046 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007848 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.005271
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.3319213469676328
Iter. 1: Coupled cluster CC3 energy : -106.3423772118288895
Iter. 2: Coupled cluster CC3 energy : -106.3416998218870333
Iter. 3: Coupled cluster CC3 energy : -106.3418383309850412
Iter. 4: Coupled cluster CC3 energy : -106.3419386258822215
Iter. 5: Coupled cluster CC3 energy : -106.3419649572965966
Iter. 6: Coupled cluster CC3 energy : -106.3419574108250742
Iter. 7: Coupled cluster CC3 energy : -106.3419634355292658
Iter. 8: Coupled cluster CC3 energy : -106.3419660243507678
Iter. 9: Coupled cluster CC3 energy : -106.3419651412542919
Iter. 10: Coupled cluster CC3 energy : -106.3419653286040329
Iter. 11: Coupled cluster CC3 energy : -106.3419653467837378
Iter. 12: Coupled cluster CC3 energy : -106.3419653135480445
Iter. 13: Coupled cluster CC3 energy : -106.3419653330010561
Iter. 14: Coupled cluster CC3 energy : -106.3419653451778970
Iter. 15: Coupled cluster CC3 energy : -106.3419653466032031
CC3 energy converged to within 0.10D-07 is -106.341965346603
Final 2-norm of the CC vector function: 7.99072148D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.3319213470
Total CC3 energy: -106.3419653466
+--------------------------------------------+
! 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: 37954
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= 0.277648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1691047695 4.6015748535
2 0.2399373818 6.5290282829
3 0.2762337207 7.5167019058
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.172860577142032
@@ 1 2 -106.102027964789499
@@ 1 3 -106.065731625899005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8291 %
Double Excitation Contribution : 11.1709 %
||T1||/||T2|| : 2.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.649714 |
| 1 1 | 3 2 | 59 | | 0.587400 |
| 1 1 | 7 2 | 63 | | -0.241614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.075694 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.161691 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.115131 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067773 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.084053 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.188498
Printed all double excitations greater than 0.066846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1055 %
Double Excitation Contribution : 9.8945 %
||T1||/||T2|| : 3.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789409 |
| 1 1 | 4 2 | 60 | | -0.468962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.091866 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109415 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111286 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086976 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063743 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.189848
Printed all double excitations greater than 0.062911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2717 %
Double Excitation Contribution : 8.7283 %
||T1||/||T2|| : 3.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.683391 |
| 1 1 | 3 2 | 59 | | -0.531667 |
| 1 1 | 6 2 | 62 | | 0.247691 |
| 1 1 | 7 2 | 63 | | 0.266682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.083519 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.072014 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.075594 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.074780 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191072
Printed all double excitations greater than 0.059087
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= 0.276234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169109 4.601689
2 0.239940 6.529093
3 0.276236 7.516763
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.065729385419843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8292 %
Double Excitation Contribution : 11.1708 %
||T1||/||T2|| : 2.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.649711 |
| 1 1 | 3 2 | 59 | | 0.587401 |
| 1 1 | 7 2 | 63 | | -0.241618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.075687 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.161687 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.115126 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067770 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.084057 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.188498
Printed all double excitations greater than 0.066845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1055 %
Double Excitation Contribution : 9.8945 %
||T1||/||T2|| : 3.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789409 |
| 1 1 | 4 2 | 60 | | -0.468962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.091866 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109415 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111286 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086976 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063743 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.189848
Printed all double excitations greater than 0.062911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2756 %
Double Excitation Contribution : 8.7244 %
||T1||/||T2|| : 3.2345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.683420 |
| 1 1 | 3 2 | 59 | | -0.531677 |
| 1 1 | 6 2 | 62 | | 0.247686 |
| 1 1 | 7 2 | 63 | | 0.266670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.083478 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.071991 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.075583 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.074754 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059074
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= 0.239940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169195 4.604036
2 0.239986 6.530342
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.101979672435036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9800 %
Double Excitation Contribution : 11.0200 %
||T1||/||T2|| : 2.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.650281 |
| 1 1 | 3 2 | 59 | | 0.587851 |
| 1 1 | 7 2 | 63 | | -0.241814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.074852 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.160040 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.114201 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067543 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.083273 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.188658
Printed all double excitations greater than 0.066393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2295 %
Double Excitation Contribution : 9.7705 %
||T1||/||T2|| : 3.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790016 |
| 1 1 | 4 2 | 60 | | -0.469182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.090814 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.108247 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.110391 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086649 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063150 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062515
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169349 4.608227
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169349 4.608219
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.172616426595710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2403 %
Double Excitation Contribution : 10.7597 %
||T1||/||T2|| : 2.8799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.651140 |
| 1 1 | 3 2 | 59 | | 0.588668 |
| 1 1 | 7 2 | 63 | | -0.242246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.073376 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.157159 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.112579 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067122 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.081921 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.108618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.188934
Printed all double excitations greater than 0.065604
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.274467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481239250 4.0306570327
2 0.2357965508 6.4163505383
3 0.2733232980 7.4375052749
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.193841421645359
@@ 1 2 -106.106168795835814
@@ 1 3 -106.068642048622934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2888 %
Double Excitation Contribution (+/-): 0.4168 % / 1.2944 %
||T1||/||T2|| : 7.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632678 |
| 1 1 | 3 2 | 59 | | 0.634450 |
| 1 1 | 7 2 | 63 | | -0.335322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026515 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029596 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution (+/-): 0.4922 % / 2.3958 %
||T1||/||T2|| : 5.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790515 |
| 1 1 | 4 2 | 60 | | -0.502178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044802 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057247 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052618 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042096 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8539 %
Double Excitation Contribution (+/-): 0.5162 % / 2.6299 %
||T1||/||T2|| : 5.5485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.747747 |
| 1 1 | 3 2 | 59 | | -0.495369 |
| 1 1 | 6 2 | 62 | | 0.222312 |
| 1 1 | 7 2 | 63 | | 0.293414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.084449 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.070195 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.043309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035474
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= 0.273323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148117 4.030474
2 0.235788 6.416113
3 0.273314 7.437252
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.068651360402569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2888 %
Double Excitation Contribution (+/-): 0.4168 % / 1.2944 %
||T1||/||T2|| : 7.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632684 |
| 1 1 | 3 2 | 59 | | 0.634447 |
| 1 1 | 7 2 | 63 | | -0.335319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026515 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029596 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution (+/-): 0.4922 % / 2.3958 %
||T1||/||T2|| : 5.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790515 |
| 1 1 | 4 2 | 60 | | -0.502178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044802 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057247 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052618 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042096 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8539 %
Double Excitation Contribution (+/-): 0.5162 % / 2.6299 %
||T1||/||T2|| : 5.5485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.747740 |
| 1 1 | 3 2 | 59 | | -0.495376 |
| 1 1 | 6 2 | 62 | | 0.222313 |
| 1 1 | 7 2 | 63 | | 0.293418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.084449 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.070194 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.043309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035474
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= 0.235788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148064 4.029035
2 0.235804 6.416545
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.106161666100277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3020 %
Double Excitation Contribution (+/-): 0.4133 % / 1.2846 %
||T1||/||T2|| : 7.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632762 |
| 1 1 | 3 2 | 59 | | 0.634469 |
| 1 1 | 7 2 | 63 | | -0.335302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026307 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029467 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1515 %
Double Excitation Contribution (+/-): 0.4866 % / 2.3619 %
||T1||/||T2|| : 5.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790694 |
| 1 1 | 4 2 | 60 | | -0.502207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044237 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.056576 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052133 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.041903 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033755
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147932 4.025433
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147931 4.025414
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.194034085673238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3303 %
Double Excitation Contribution (+/-): 0.4060 % / 1.2637 %
||T1||/||T2|| : 7.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.632827 |
| 1 1 | 3 2 | 59 | | 0.634574 |
| 1 1 | 7 2 | 63 | | -0.335369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029177 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025843
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.342906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2343289841 6.3764160171
2 0.3081998174 8.3865436453
3 0.3415528205 9.2941250253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.107636362530101
@@ 2 2 -106.033765529181792
@@ 2 3 -106.000412526150512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1028 %
Double Excitation Contribution : 9.8972 %
||T1||/||T2|| : 3.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.756870 |
| 2 1 | 2 2 | 33 | | 0.522695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.090652 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.112942 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.107702 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081758 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189845
Printed all double excitations greater than 0.062920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1006 %
Double Excitation Contribution : 9.8994 %
||T1||/||T2|| : 3.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.540532 |
| 2 1 | 2 2 | 33 | | 0.713793 |
| 2 1 | 4 2 | 35 | | 0.281827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074563 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.065008 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.080176 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.077659 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083084 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.105219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4575 %
Double Excitation Contribution : 9.5425 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.918831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061782
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= 0.341553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234332 6.376502
2 0.308203 8.386619
3 0.341555 9.294176
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.000410666709996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1028 %
Double Excitation Contribution : 9.8972 %
||T1||/||T2|| : 3.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.756867 |
| 2 1 | 2 2 | 33 | | 0.522698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.090652 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.112941 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.107702 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081757 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189845
Printed all double excitations greater than 0.062920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1006 %
Double Excitation Contribution : 9.8994 %
||T1||/||T2|| : 3.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.540533 |
| 2 1 | 2 2 | 33 | | 0.713793 |
| 2 1 | 4 2 | 35 | | 0.281826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074562 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.065008 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.080176 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.077659 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083084 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.105219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4575 %
Double Excitation Contribution : 9.5425 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.918831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061782
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= 0.308203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234373 6.377617
2 0.308244 8.387740
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.033721561582780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2245 %
Double Excitation Contribution : 9.7755 %
||T1||/||T2|| : 3.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.757414 |
| 2 1 | 2 2 | 33 | | 0.523027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.071589 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.089643 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.111774 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.106822 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081440 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2215 %
Double Excitation Contribution : 9.7785 %
||T1||/||T2|| : 3.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.540954 |
| 2 1 | 2 2 | 33 | | 0.714256 |
| 2 1 | 4 2 | 35 | | 0.281948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099068 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074313 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.064209 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.079232 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.076958 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.082282 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.104317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062541
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234461 6.380017
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.107504013324217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4638 %
Double Excitation Contribution : 9.5362 %
||T1||/||T2|| : 3.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.758547 |
| 2 1 | 2 2 | 33 | | 0.523545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.070591 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.087686 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.109489 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.105079 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.080802 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.074758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.190225
Printed all double excitations greater than 0.061762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.341148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325283229 6.3274175337
2 0.3067123287 8.3460670171
3 0.3403838029 9.2623144404
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.109437023719252
@@ 2 2 -106.035253017943660
@@ 2 3 -106.001581543670767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9812 %
Double Excitation Contribution (+/-): 0.4642 % / 2.5546 %
||T1||/||T2|| : 5.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.770908 |
| 2 1 | 2 2 | 33 | | 0.553389 |
| 2 1 | 4 2 | 35 | | 0.204734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.045524 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056786 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054429 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041620 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.4995 % / 2.5893 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.579024 |
| 2 1 | 2 2 | 33 | | 0.722582 |
| 2 1 | 4 2 | 35 | | 0.302829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049131 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.035251 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043804 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.042103 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040960 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0367 %
Double Excitation Contribution (+/-): 0.4809 % / 2.4824 %
||T1||/||T2|| : 5.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.950317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034428
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= 0.340384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232522 6.327255
2 0.306706 8.345901
3 0.340378 9.262159
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.001587243001907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9812 %
Double Excitation Contribution (+/-): 0.4642 % / 2.5546 %
||T1||/||T2|| : 5.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.770914 |
| 2 1 | 2 2 | 33 | | 0.553382 |
| 2 1 | 4 2 | 35 | | 0.204732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.045525 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056787 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054430 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041620 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.4995 % / 2.5893 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.579015 |
| 2 1 | 2 2 | 33 | | 0.722588 |
| 2 1 | 4 2 | 35 | | 0.302831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049132 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.035250 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043804 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.042102 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040961 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0367 %
Double Excitation Contribution (+/-): 0.4809 % / 2.4824 %
||T1||/||T2|| : 5.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.950318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034428
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= 0.306706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328107
2 0.306746 8.346973
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.035219720403475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0209 %
Double Excitation Contribution (+/-): 0.4594 % / 2.5197 %
||T1||/||T2|| : 5.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771016 |
| 2 1 | 2 2 | 33 | | 0.553561 |
| 2 1 | 4 2 | 35 | | 0.204809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037042 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044966 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056149 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.053951 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041437 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9512 %
Double Excitation Contribution (+/-): 0.4938 % / 2.5550 %
||T1||/||T2|| : 5.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.579298 |
| 2 1 | 2 2 | 33 | | 0.722611 |
| 2 1 | 4 2 | 35 | | 0.302860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.048754 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037557 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043308 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.041729 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040537 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.050619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034922
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232602 6.329410
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.109363814756833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.4499 % / 2.4510 %
||T1||/||T2|| : 5.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771376 |
| 2 1 | 2 2 | 33 | | 0.553705 |
| 2 1 | 4 2 | 35 | | 0.204870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036483 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043875 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.054894 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.053004 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041070 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.037757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.342906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2343289841 6.3764160171
2 0.3081998174 8.3865436453
3 0.3415528205 9.2941250253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.107636362530101
@@ 3 2 -106.033765529181835
@@ 3 3 -106.000412526150470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1028 %
Double Excitation Contribution : 9.8972 %
||T1||/||T2|| : 3.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.756870 |
| 3 1 | 2 2 | 33 | | 0.522695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.090652 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.112942 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.107702 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081758 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189845
Printed all double excitations greater than 0.062920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1006 %
Double Excitation Contribution : 9.8994 %
||T1||/||T2|| : 3.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.540532 |
| 3 1 | 2 2 | 33 | | 0.713793 |
| 3 1 | 4 2 | 35 | | 0.281827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074563 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.065008 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.080176 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.077659 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083084 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.105219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4575 %
Double Excitation Contribution : 9.5425 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.918831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061782
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= 0.341553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234332 6.376502
2 0.308203 8.386619
3 0.341555 9.294176
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.000410666709953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1028 %
Double Excitation Contribution : 9.8972 %
||T1||/||T2|| : 3.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.756867 |
| 3 1 | 2 2 | 33 | | 0.522698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.090652 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.112941 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.107702 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081757 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189845
Printed all double excitations greater than 0.062920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1006 %
Double Excitation Contribution : 9.8994 %
||T1||/||T2|| : 3.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.540533 |
| 3 1 | 2 2 | 33 | | 0.713793 |
| 3 1 | 4 2 | 35 | | 0.281826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074562 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.065008 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.080176 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.077659 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083084 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.105219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4575 %
Double Excitation Contribution : 9.5425 %
||T1||/||T2|| : 3.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.918831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061782
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= 0.308203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234373 6.377617
2 0.308244 8.387740
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.033721561582823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2245 %
Double Excitation Contribution : 9.7755 %
||T1||/||T2|| : 3.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.757414 |
| 3 1 | 2 2 | 33 | | 0.523027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.071589 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.089643 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.111774 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.106822 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081440 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2215 %
Double Excitation Contribution : 9.7785 %
||T1||/||T2|| : 3.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.540954 |
| 3 1 | 2 2 | 33 | | 0.714256 |
| 3 1 | 4 2 | 35 | | 0.281948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099068 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074313 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.064209 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.079232 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.076958 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.082282 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.104317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062541
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234461 6.380017
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.107504013324217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4638 %
Double Excitation Contribution : 9.5362 %
||T1||/||T2|| : 3.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.758547 |
| 3 1 | 2 2 | 33 | | 0.523545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.070591 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.087686 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.109489 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.105079 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.080802 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.074758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.190225
Printed all double excitations greater than 0.061762
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.341148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325283229 6.3274175337
2 0.3067123287 8.3460670171
3 0.3403838029 9.2623144404
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.109437023719252
@@ 3 2 -106.035253017943717
@@ 3 3 -106.001581543670724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9812 %
Double Excitation Contribution (+/-): 0.4642 % / 2.5546 %
||T1||/||T2|| : 5.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.770908 |
| 3 1 | 2 2 | 33 | | 0.553389 |
| 3 1 | 4 2 | 35 | | 0.204734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.045524 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056786 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054429 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041620 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.4995 % / 2.5893 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.579024 |
| 3 1 | 2 2 | 33 | | 0.722582 |
| 3 1 | 4 2 | 35 | | 0.302829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049131 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.035251 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043804 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.042103 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040960 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0367 %
Double Excitation Contribution (+/-): 0.4809 % / 2.4824 %
||T1||/||T2|| : 5.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.950317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034428
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= 0.340384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232522 6.327255
2 0.306706 8.345901
3 0.340378 9.262159
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.001587243001850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9812 %
Double Excitation Contribution (+/-): 0.4642 % / 2.5546 %
||T1||/||T2|| : 5.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.770914 |
| 3 1 | 2 2 | 33 | | 0.553382 |
| 3 1 | 4 2 | 35 | | 0.204732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.045525 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056787 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054430 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041620 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.4995 % / 2.5893 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.579015 |
| 3 1 | 2 2 | 33 | | 0.722588 |
| 3 1 | 4 2 | 35 | | 0.302831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049132 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.035250 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043804 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.042102 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040961 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0367 %
Double Excitation Contribution (+/-): 0.4809 % / 2.4824 %
||T1||/||T2|| : 5.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.950318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034428
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= 0.306706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232554 6.328107
2 0.306746 8.346973
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.035219720403518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0209 %
Double Excitation Contribution (+/-): 0.4594 % / 2.5197 %
||T1||/||T2|| : 5.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771016 |
| 3 1 | 2 2 | 33 | | 0.553561 |
| 3 1 | 4 2 | 35 | | 0.204809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037042 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044966 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056149 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.053951 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041437 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9512 %
Double Excitation Contribution (+/-): 0.4938 % / 2.5550 %
||T1||/||T2|| : 5.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.579298 |
| 3 1 | 2 2 | 33 | | 0.722611 |
| 3 1 | 4 2 | 35 | | 0.302860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.048754 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037557 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043308 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.041729 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040537 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.050619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034922
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232602 6.329410
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.109363814756833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.4499 % / 2.4510 %
||T1||/||T2|| : 5.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771376 |
| 3 1 | 2 2 | 33 | | 0.553705 |
| 3 1 | 4 2 | 35 | | 0.204870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036483 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043875 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.054894 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.053004 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041070 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.037757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.517837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3368600539 9.1664283508
2 0.5089487235 13.8491992589
3 0.5107165248 13.8973035785
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.005105292736118
@@ 4 2 -105.833016623080667
@@ 4 3 -105.831248821810860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6823 %
Double Excitation Contribution : 10.3177 %
||T1||/||T2|| : 2.9482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.931082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.113141 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140608 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133535 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.189401
Printed all double excitations greater than 0.064242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3945 %
Double Excitation Contribution : 10.6055 %
||T1||/||T2|| : 2.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.535188 |
| 2 3 | 2 1 | 65 | | 0.362136 |
| 3 2 | 1 1 | 33 | | 0.535188 |
| 3 2 | 2 1 | 34 | | 0.362136 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068588 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084480 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076644 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068588 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084480 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.189097
Printed all double excitations greater than 0.065132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4904 %
Double Excitation Contribution : 10.5096 %
||T1||/||T2|| : 2.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.539936 |
| 2 3 | 2 1 | 65 | | -0.357565 |
| 3 2 | 1 1 | 33 | | 0.539936 |
| 3 2 | 2 1 | 34 | | 0.357565 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.069283 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.085336 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.077394 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.069283 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.085336 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.077394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.189199
Printed all double excitations greater than 0.064837
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= 0.510717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336872 9.166747
2 0.508998 13.850545
3 0.510766 13.898656
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.831199128713877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7129 %
Double Excitation Contribution : 10.2871 %
||T1||/||T2|| : 2.9531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.931248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.112852 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140288 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133302 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.189434
Printed all double excitations greater than 0.064147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4409 %
Double Excitation Contribution : 10.5591 %
||T1||/||T2|| : 2.9104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.535349 |
| 2 3 | 2 1 | 65 | | 0.362196 |
| 3 2 | 1 1 | 33 | | 0.535349 |
| 3 2 | 2 1 | 34 | | 0.362196 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068277 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084132 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076404 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068277 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084132 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.189146
Printed all double excitations greater than 0.064990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5371 %
Double Excitation Contribution : 10.4629 %
||T1||/||T2|| : 2.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.540093 |
| 2 3 | 2 1 | 65 | | -0.357634 |
| 3 2 | 1 1 | 33 | | 0.540093 |
| 3 2 | 2 1 | 34 | | 0.357634 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068970 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084984 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.077151 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.068970 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.084984 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.077151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.189248
Printed all double excitations greater than 0.064693
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= 0.508998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336878 9.166910
2 0.509012 13.850917
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.832953497499119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7200 %
Double Excitation Contribution : 10.2800 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.931287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.112788 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140215 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133249 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.189441
Printed all double excitations greater than 0.064125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4509 %
Double Excitation Contribution : 10.5491 %
||T1||/||T2|| : 2.9119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.535382 |
| 2 3 | 2 1 | 65 | | 0.362211 |
| 3 2 | 1 1 | 33 | | 0.535382 |
| 3 2 | 2 1 | 34 | | 0.362211 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068222 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084072 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076362 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068222 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084072 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.189157
Printed all double excitations greater than 0.064959
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337083 9.172482
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337082 9.172475
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.004883099701061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3674 %
Double Excitation Contribution : 9.6326 %
||T1||/||T2|| : 3.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.934635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.106632 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.133174 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.127949 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.098773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190124
Printed all double excitations greater than 0.062073
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.517509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3371461020 9.1742121169
2 0.5064031306 13.7799301506
3 0.5103850734 13.8882843272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.004819244585889
@@ 4 2 -105.835562216048629
@@ 4 3 -105.831580273208459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6835 %
Double Excitation Contribution (+/-): 0.5439 % / 2.7727 %
||T1||/||T2|| : 5.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.967009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058677 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072937 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069278 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4860 %
Double Excitation Contribution (+/-): 1.7806 % / 2.7334 %
||T1||/||T2|| : 4.5993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539056 |
| 2 3 | 2 1 | 65 | | 0.384611 |
| 3 2 | 1 1 | 33 | | 0.539056 |
| 3 2 | 2 1 | 34 | | 0.384611 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042567 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution (+/-): 1.8346 % / 2.8122 %
||T1||/||T2|| : 4.5300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.555800 |
| 2 3 | 2 1 | 65 | | -0.370545 |
| 3 2 | 1 1 | 33 | | 0.555800 |
| 3 2 | 2 1 | 34 | | 0.370545 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.043994 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.043994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043113
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= 0.510385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337164 9.174688
2 0.506442 13.780988
3 0.510428 13.889463
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.831536968452696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6933 %
Double Excitation Contribution (+/-): 0.5423 % / 2.7644 %
||T1||/||T2|| : 5.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.967065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058536 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072779 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069164 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5107 %
Double Excitation Contribution (+/-): 1.7687 % / 2.7206 %
||T1||/||T2|| : 4.6125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539139 |
| 2 3 | 2 1 | 65 | | 0.384649 |
| 3 2 | 1 1 | 33 | | 0.539139 |
| 3 2 | 2 1 | 34 | | 0.384649 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042390 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3788 %
Double Excitation Contribution (+/-): 1.8221 % / 2.7991 %
||T1||/||T2|| : 4.5431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.555891 |
| 2 3 | 2 1 | 65 | | -0.370578 |
| 3 2 | 1 1 | 33 | | 0.555891 |
| 3 2 | 2 1 | 34 | | 0.370578 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.043811 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.043811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042994
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= 0.506442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337165 9.174717
2 0.506472 13.781815
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.835492952451290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6999 %
Double Excitation Contribution (+/-): 0.5415 % / 2.7586 %
||T1||/||T2|| : 5.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.967097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058429 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072659 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069077 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5251 %
Double Excitation Contribution (+/-): 1.7613 % / 2.7135 %
||T1||/||T2|| : 4.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.539171 |
| 2 3 | 2 1 | 65 | | 0.384674 |
| 3 2 | 1 1 | 33 | | 0.539171 |
| 3 2 | 2 1 | 34 | | 0.384674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010744 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012375 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009623 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009679 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013301 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.014800 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010015 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019305 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014409 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014177 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011725 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009340 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010281 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011406 |
| 3 1 2 1 | 7 10 1 2 | 39 66 | (-) 24105 | 0.009049 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.033409 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.034305 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008796 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.009126 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.040721 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042290 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.036159 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.038389 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.023793 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.026262 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008619 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013075 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008878 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013916 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016584 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010888 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012359 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011595 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009522 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.021426 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.022826 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.026540 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.028483 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.023648 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.025686 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.015487 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.017272 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008581 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.033409 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.034305 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008796 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.009126 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.040721 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042290 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.036159 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.038389 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.014800 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010015 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019305 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014409 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014177 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011725 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.021426 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.022826 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.026540 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.028483 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.023648 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.025686 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.015487 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.017272 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009679 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013301 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009340 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010281 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.023793 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.026262 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010744 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012375 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009623 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008619 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013916 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013075 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008878 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016584 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012359 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011595 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009522 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011406 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008581 |
| 2 2 3 2 | 12 11 1 1 | 75 123 | (-) 29499 | 0.009049 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010888 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.008462
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337353 9.179849
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337355 9.179889
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 -106.004610624095491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9165 %
Double Excitation Contribution (+/-): 0.5116 % / 2.5719 %
||T1||/||T2|| : 5.6063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.055068 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.068806 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.066197 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.051130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035120
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0441041558
Total MP2 energy: -106.3360249249
Total CC2 energy: -106.3412833442
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1525528 | 4.15117 | 33481.471 | 90.99 |
| ^1A1 | 2 | 0.2148340 | 5.84593 | 47150.623 | 90.90 |
| ^1A1 | 3 | 0.2465648 | 6.70937 | 54114.708 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1365694 | 3.71624 | 29973.523 | 98.40 |
| ^3A1 | 2 | 0.2132440 | 5.80267 | 46801.659 | 97.27 |
| ^3A1 | 3 | 0.2434367 | 6.62425 | 53428.188 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2105749 | 5.73003 | 46215.845 | 90.92 |
| ^1B1 | 2 | 0.2810510 | 7.64779 | 61683.565 | 90.59 |
| ^1B1 | 3 | 0.3185055 | 8.66697 | 69903.866 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2102184 | 5.72033 | 46137.609 | 97.19 |
| ^3B1 | 2 | 0.2805072 | 7.63299 | 61564.221 | 97.03 |
| ^3B1 | 3 | 0.3183557 | 8.66290 | 69871.008 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2105749 | 5.73003 | 46215.845 | 90.92 |
| ^1B2 | 2 | 0.2810510 | 7.64779 | 61683.565 | 90.59 |
| ^1B2 | 3 | 0.3185055 | 8.66697 | 69903.866 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2102184 | 5.72033 | 46137.609 | 97.19 |
| ^3B2 | 2 | 0.2805072 | 7.63299 | 61564.221 | 97.03 |
| ^3B2 | 3 | 0.3183557 | 8.66290 | 69871.008 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3127101 | 8.50927 | 68631.923 | 91.22 |
| ^1A2 | 2 | 0.4760541 | 12.95409 | 104481.796 | 91.03 |
| ^1A2 | 3 | 0.4773529 | 12.98943 | 104766.849 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3135109 | 8.53107 | 68807.688 | 97.12 |
| ^3A2 | 2 | 0.4747138 | 12.91762 | 104187.625 | 96.33 |
| ^3A2 | 3 | 0.4773279 | 12.98875 | 104761.362 | 96.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1887305374
2 ^1A1 -106.1264492956
3 ^1A1 -106.0947185922
1 ^3A1 -106.2047139230
2 ^3A1 -106.1280392948
3 ^3A1 -106.0978466055
1 ^1B1 -106.1307084562
2 ^1B1 -106.0602323420
3 ^1B1 -106.0227778912
1 ^3B1 -106.1310649300
2 ^3B1 -106.0607761089
3 ^3B1 -106.0229276035
1 ^1B2 -106.1307084562
2 ^1B2 -106.0602323420
3 ^1B2 -106.0227778912
1 ^3B2 -106.1310649300
2 ^3B2 -106.0607761089
3 ^3B2 -106.0229276035
1 ^1A2 -106.0285732905
2 ^1A2 -105.8652292491
3 ^1A2 -105.8639304546
1 ^3A2 -106.0277724448
2 ^3A2 -105.8665695915
3 ^3A2 -105.8639554548
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.3412833442
Total CCSD energy: -106.3319213470
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1730341 | 4.70850 | 37976.600 | 93.96 |
| ^1A1 | 2 | 0.2419370 | 6.58344 | 53099.036 | 94.52 |
| ^1A1 | 3 | 0.2776483 | 7.55519 | 60936.754 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1448851 | 3.94252 | 31798.609 | 98.87 |
| ^3A1 | 2 | 0.2359446 | 6.42038 | 51783.854 | 98.44 |
| ^3A1 | 3 | 0.2744670 | 7.46863 | 60238.540 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2357898 | 6.41617 | 51749.882 | 94.63 |
| ^1B1 | 2 | 0.3097060 | 8.42753 | 67972.619 | 94.63 |
| ^1B1 | 3 | 0.3429055 | 9.33093 | 75259.068 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2332143 | 6.34608 | 51184.614 | 98.41 |
| ^3B1 | 2 | 0.3076713 | 8.37216 | 67526.050 | 98.37 |
| ^3B1 | 3 | 0.3411484 | 9.28312 | 74873.420 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2357898 | 6.41617 | 51749.882 | 94.63 |
| ^1B2 | 2 | 0.3097060 | 8.42753 | 67972.619 | 94.63 |
| ^1B2 | 3 | 0.3429055 | 9.33093 | 75259.068 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2332143 | 6.34608 | 51184.614 | 98.41 |
| ^3B2 | 2 | 0.3076713 | 8.37216 | 67526.050 | 98.37 |
| ^3B2 | 3 | 0.3411484 | 9.28312 | 74873.420 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3383653 | 9.20739 | 74262.609 | 94.69 |
| ^1A2 | 2 | 0.5160874 | 14.04345 | 113268.082 | 95.22 |
| ^1A2 | 3 | 0.5178369 | 14.09106 | 113652.060 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3384332 | 9.20924 | 74277.509 | 98.35 |
| ^3A2 | 2 | 0.5128691 | 13.95588 | 112561.748 | 98.32 |
| ^3A2 | 3 | 0.5175094 | 14.08215 | 113580.173 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1588872235
2 ^1A1 -106.0899843367
3 ^1A1 -106.0542730644
1 ^3A1 -106.1870362211
2 ^3A1 -106.0959767441
3 ^3A1 -106.0574543632
1 ^1B1 -106.0961315310
2 ^1B1 -106.0222153045
3 ^1B1 -105.9890158013
1 ^3B1 -106.0987070859
2 ^3B1 -106.0242500221
3 ^3B1 -105.9907729415
1 ^1B2 -106.0961315310
2 ^1B2 -106.0222153045
3 ^1B2 -105.9890158013
1 ^3B2 -106.0987070859
2 ^3B2 -106.0242500221
3 ^3B2 -105.9907729415
1 ^1A2 -105.9935559994
2 ^1A2 -105.8158339877
3 ^1A2 -105.8140844556
1 ^3A2 -105.9934881104
2 ^3A2 -105.8190522799
3 ^3A2 -105.8144119943
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.3319213470
Total CC3 energy: -106.3419653466
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1693489 | 4.60822 | 37167.791 | 89.24 |
| ^1A1 | 2 | 0.2399857 | 6.53034 | 52670.767 | 90.23 |
| ^1A1 | 3 | 0.2762360 | 7.51676 | 60626.785 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1479313 | 4.02541 | 32467.159 | 98.33 |
| ^3A1 | 2 | 0.2358037 | 6.41654 | 51752.925 | 97.15 |
| ^3A1 | 3 | 0.2733140 | 7.43725 | 59985.486 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2344613 | 6.38002 | 51458.314 | 90.46 |
| ^1B1 | 2 | 0.3082438 | 8.38774 | 67651.690 | 90.22 |
| ^1B1 | 3 | 0.3415547 | 9.29418 | 74962.587 | 90.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2326015 | 6.32941 | 51050.135 | 97.10 |
| ^3B1 | 2 | 0.3067456 | 8.34697 | 67322.883 | 96.95 |
| ^3B1 | 3 | 0.3403781 | 9.26216 | 74704.358 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2344613 | 6.38002 | 51458.314 | 90.46 |
| ^1B2 | 2 | 0.3082438 | 8.38774 | 67651.690 | 90.22 |
| ^1B2 | 3 | 0.3415547 | 9.29418 | 74962.587 | 90.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2326015 | 6.32941 | 51050.135 | 97.10 |
| ^3B2 | 2 | 0.3067456 | 8.34697 | 67322.883 | 96.95 |
| ^3B2 | 3 | 0.3403781 | 9.26216 | 74704.358 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3370822 | 9.17247 | 73981.001 | 90.37 |
| ^1A2 | 2 | 0.5090118 | 13.85092 | 111715.187 | 89.45 |
| ^1A2 | 3 | 0.5107662 | 13.89866 | 112100.226 | 89.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3373547 | 9.17989 | 74040.803 | 96.92 |
| ^3A2 | 2 | 0.5064724 | 13.78181 | 111157.841 | 95.53 |
| ^3A2 | 3 | 0.5104284 | 13.88946 | 112026.079 | 95.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1726164266
2 ^1A1 -106.1019796724
3 ^1A1 -106.0657293854
1 ^3A1 -106.1940340857
2 ^3A1 -106.1061616661
3 ^3A1 -106.0686513604
1 ^1B1 -106.1075040133
2 ^1B1 -106.0337215616
3 ^1B1 -106.0004106667
1 ^3B1 -106.1093638148
2 ^3B1 -106.0352197204
3 ^3B1 -106.0015872430
1 ^1B2 -106.1075040133
2 ^1B2 -106.0337215616
3 ^1B2 -106.0004106667
1 ^3B2 -106.1093638148
2 ^3B2 -106.0352197204
3 ^3B2 -106.0015872430
1 ^1A2 -106.0048830997
2 ^1A2 -105.8329534975
3 ^1A2 -105.8311991287
1 ^3A2 -106.0046106241
2 ^3A2 -105.8354929525
3 ^3A2 -105.8315369685
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 22932.538 5785.354
Date and time (Linux) : Wed Jan 22 22:39:33 2020
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 22 minutes 20 seconds
Total wall time used in DALTON: 1 hour 36 minutes 27 seconds
Date and time (Linux) : Wed Jan 22 22:39:33 2020
Host name : nazare077.cluster
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