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Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 19:59:33 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.47724588 1.21303795 4.04625907
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:59:34 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.13 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -123.935697274 1.71D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986035
@ MULPOP B 0.75; F -0.75;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.012897023 9.09D-01 -7.72D-02 5 1 1 0
Virial theorem: -V/T = 2.015636
@ MULPOP B 0.48; F -0.48;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.040805170 1.09D-01 -2.79D-02 5 1 1 0
Virial theorem: -V/T = 2.002812
@ MULPOP B 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.042779445 5.00D-02 -1.97D-03 5 1 1 0
Virial theorem: -V/T = 2.002980
@ MULPOP B 0.54; F -0.54;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.043392925 2.30D-02 -6.13D-04 5 1 1 0
Virial theorem: -V/T = 2.003230
@ MULPOP B 0.54; F -0.54;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.043554434 5.59D-03 -1.62D-04 5 1 1 0
Virial theorem: -V/T = 2.003181
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -124.043563002 1.03D-03 -8.57D-06 5 1 1 0
Virial theorem: -V/T = 2.003173
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -124.043563157 3.41D-04 -1.55D-07 5 1 1 0
Virial theorem: -V/T = 2.003182
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -124.043563163 2.05D-05 -6.23D-09 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -124.043563163 4.57D-06 -6.00D-11 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -124.043563163 1.08D-06 -3.27D-12 5 1 1 0
Virial theorem: -V/T = 2.003177
@ MULPOP B 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 12 -124.043563163 3.17D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -124.043563163377 3.17D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.22885719 -7.83050248 -1.47074478 -0.64588976 -0.47123513
0.09457200 0.11601919 0.24319844 0.35395111 0.41253785
0.48115639 0.65040801 0.70023878 1.02430678 1.04865006
1.11212066 1.16594591 1.18890681 1.53356039 1.66344150
1.75923002 2.13871330 2.30126434 2.35875018 2.42932077
2 B1 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829
0.74715845 1.05784171 1.17712359 1.30127435 1.48095510
2.12766321 2.29238130 2.43277563 3.34362872 3.55568426
3.86353447 3.97631431 4.04302076 4.61883033 4.86988866
5.15705249
3 B2 -0.56787447 0.01362468 0.19095415 0.40620721 0.63247829
0.74715845 1.05784171 1.17712359 1.30127435 1.48095510
2.12766321 2.29238130 2.43277563 3.34362872 3.55568426
3.86353447 3.97631431 4.04302076 4.61883033 4.86988866
5.15705249
4 A2 0.35395111 1.04865006 1.16594591 1.75923002 2.35875018
3.33146807 3.35163255 3.89339070 4.74525541 4.97588618
5.45712739 12.04617647 12.05209321 15.07064571 15.35089514
31.47559203
E(LUMO) : 0.01362468 au (symmetry 3)
- E(HOMO) : -0.47123513 au (symmetry 1)
------------------------------------------
gap : 0.48485980 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.550 0.903
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.043563163377
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.900706020520
@ Final gradient norm: 0.000000317221
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9979 -0.0026 -0.0012 0.0055 0.0632 -0.1401
2 B :s -0.0000 -0.0123 0.0608 -0.7041 0.7685 0.6398 -0.8158
3 B :s -0.0000 -0.0104 -0.0061 -0.0731 -0.0158 1.8086 -4.2889
4 B :s 0.0000 0.0226 -0.0004 0.1106 0.0584 -2.1330 4.9428
5 B :s 0.0001 0.0034 -0.0006 0.1622 0.0399 -3.0521 7.6832
6 B :pz 0.0001 0.0298 0.0514 -0.1095 -0.4163 0.4793 0.3906
7 B :pz -0.0001 -0.0165 0.0012 -0.0137 0.0119 0.3937 0.1056
8 B :pz 0.0001 -0.0194 -0.0185 0.0571 0.0046 -1.8661 -0.5393
9 B :pz -0.0000 -0.0073 -0.0065 0.0397 0.0688 1.0707 0.2216
10 B :dxx -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871
11 B :dyy -0.0000 0.0012 -0.0003 0.0031 0.0022 -0.0725 0.1871
12 B :dzz 0.0000 0.0012 0.0021 0.0010 -0.0012 -0.0891 0.1691
13 B :dxx 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728
14 B :dyy 0.0000 -0.0037 -0.0040 -0.0124 -0.0028 0.5954 -1.4728
15 B :dzz -0.0001 -0.0040 0.0006 -0.0384 -0.0344 0.6592 -1.3793
16 B :dxx -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397
17 B :dyy -0.0000 -0.0006 -0.0037 -0.0148 -0.0073 0.6286 -1.4397
18 B :dzz 0.0000 -0.0005 0.0021 -0.0113 -0.0175 0.5431 -1.6095
19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019
20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 0.0002 0.0103 0.0019
22 B :fxxz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578
23 B :fyyz -0.0000 0.0009 0.0004 -0.0028 0.0024 0.1908 0.0578
24 B :fzzz -0.0000 0.0009 0.0026 -0.0061 -0.0004 0.1846 0.0410
25 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620
26 B :g500 -0.0000 0.0004 0.0002 0.0009 0.0004 -0.0472 0.1240
27 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161
28 B :g500 -0.0000 0.0002 0.0001 0.0005 0.0002 -0.0236 0.0620
29 B :g500 0.0000 0.0005 0.0002 0.0021 0.0013 -0.0533 0.1161
30 B :g500 0.0000 0.0003 0.0005 0.0012 0.0008 -0.0301 0.0535
31 F :s 1.0017 -0.0000 -0.0076 0.0006 0.0004 -0.0079 -0.0082
32 F :s 0.0065 0.0002 0.9429 0.1366 -0.0139 -0.1665 -0.1500
33 F :s -0.0001 0.0002 0.0073 0.0012 -0.0008 0.0723 0.0658
34 F :s -0.0023 -0.0005 -0.0109 0.0009 0.0013 0.0221 -0.0414
35 F :s -0.0028 0.0000 0.0075 0.0478 -0.0010 -0.5043 -0.2363
36 F :pz -0.0035 -0.0004 -0.0212 0.6617 0.5498 0.2657 0.0924
37 F :pz 0.0018 0.0002 0.0058 -0.0069 -0.0022 0.0009 -0.0427
38 F :pz 0.0019 -0.0006 -0.0261 -0.0052 -0.0136 0.0040 0.1860
39 F :pz 0.0008 -0.0000 0.0045 0.0203 0.0465 0.0576 -0.1592
46 F :dxx 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415
47 F :dyy 0.0002 0.0000 0.0042 0.0007 0.0007 0.0583 0.0415
48 F :dzz 0.0002 0.0002 0.0077 -0.0114 -0.0064 0.0527 0.0434
52 F :fxxz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177
53 F :fyyz -0.0001 0.0001 0.0025 0.0004 0.0017 0.0005 -0.0177
54 F :fzzz -0.0001 0.0000 0.0018 0.0023 0.0028 0.0008 -0.0187
Orbital 8 9 10 11 12 13 14
1 B :s 0.0138 -0.0000 0.1578 -0.2948 0.0259 0.0287 0.1744
2 B :s 0.3075 -0.0000 0.3775 -0.8231 0.0892 0.2709 0.9752
3 B :s 0.4080 -0.0000 5.4825 -9.9022 1.1741 1.2182 5.4413
4 B :s 0.0415 0.0000 -9.1579 15.0122 -1.5758 -3.8293 -11.7441
5 B :s -1.5889 -0.0000 -4.8609 9.8033 -1.2498 1.7934 -1.5350
6 B :pz 0.7330 -0.0000 -0.2333 -0.3846 -1.1487 0.4613 0.1414
7 B :pz -0.9428 -0.0000 0.3265 0.1108 -2.9510 0.8143 1.4915
8 B :pz 4.5897 0.0000 -1.7231 -0.7522 12.8679 -4.3349 -7.9189
9 B :pz -1.9528 0.0000 -0.1743 -0.1623 -1.0730 0.9548 -0.1777
10 B :dxx -0.0114 -0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327
11 B :dyy -0.0114 0.1286 -0.1757 0.4478 -0.0813 -0.1055 -0.2327
12 B :dzz -0.0153 0.0000 -0.3340 0.3502 0.0631 0.0978 -0.2145
13 B :dxx 0.1159 0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462
14 B :dyy 0.1159 -0.7323 1.5327 -3.5064 0.6255 0.7568 1.8462
15 B :dzz 0.1190 -0.0000 2.4455 -2.9360 -0.2942 -0.4388 1.7309
16 B :dxx 0.2662 -0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566
17 B :dyy 0.2662 0.6592 1.7783 -2.6335 0.2123 -0.3521 0.7566
18 B :dzz 0.2143 0.0000 0.2816 -3.6191 1.0539 0.0144 -0.8569
19 B :fxxz -0.0212 -0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219
20 B :fyyz -0.0212 0.0006 -0.0015 -0.0041 -0.0586 0.0115 0.0219
21 B :fzzz -0.0236 0.0000 0.0113 0.0063 -0.0578 0.0270 0.0332
22 B :fxxz -0.4377 0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185
23 B :fyyz -0.4377 -0.0004 0.1618 0.0515 -1.3124 0.4039 0.6185
24 B :fzzz -0.4452 -0.0000 0.0658 -0.0116 -1.3365 0.2574 0.5078
25 B :g500 -0.0036 -0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760
26 B :g500 -0.0073 0.0000 -0.0997 0.3023 -0.0683 -0.0886 -0.1520
27 B :g500 -0.0079 -0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496
28 B :g500 -0.0036 0.0616 -0.0499 0.1511 -0.0342 -0.0443 -0.0760
29 B :g500 -0.0079 0.0611 -0.1739 0.2550 0.0057 0.0086 -0.1496
30 B :g500 -0.0053 0.0000 -0.1280 0.1029 0.0356 0.0460 -0.0701
31 F :s 0.0143 -0.0000 0.0039 0.0059 -0.0085 -0.0580 0.1307
32 F :s -0.0023 -0.0000 0.1832 0.1573 -0.0936 -0.0573 0.1714
33 F :s -0.1429 -0.0000 -0.0481 -0.0826 0.0964 0.5844 -1.6271
34 F :s -0.0065 0.0000 -0.4138 -0.3790 0.2206 -0.2385 -1.7911
35 F :s 0.5550 -0.0000 2.2578 2.1986 -1.8945 -1.3970 12.7074
36 F :pz 0.3446 -0.0000 -0.0167 -0.0347 0.0402 0.3992 0.1163
37 F :pz 0.0584 0.0000 -0.0963 -0.1394 -0.0125 -0.5591 -0.4482
38 F :pz -0.2774 -0.0000 0.5444 0.6358 0.0657 2.6510 1.9917
39 F :pz 0.3541 0.0000 -1.0713 -0.9559 0.3452 -2.2476 -3.3528
40 F :dxx -0.0055 -0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478
41 F :dyy -0.0055 0.0004 0.0004 -0.0014 0.0037 0.0223 -0.0478
42 F :dzz -0.0044 0.0000 -0.0032 -0.0019 0.0010 0.0189 -0.0541
43 F :dxx -0.0111 -0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193
44 F :dyy -0.0111 0.0008 -0.0063 -0.0081 0.0082 0.0382 -0.1193
45 F :dzz -0.0081 0.0000 0.0015 -0.0037 0.0045 0.0450 -0.1152
46 F :dxx -0.1056 -0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772
47 F :dyy -0.1056 0.0014 -0.1332 -0.1436 0.1006 0.3207 -1.4772
48 F :dzz -0.0831 -0.0000 -0.0791 -0.1008 0.1473 0.4483 -1.4111
49 F :fxxz 0.0014 0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073
50 F :fyyz 0.0014 -0.0001 -0.0042 -0.0030 -0.0015 -0.0140 -0.0073
51 F :fzzz 0.0013 0.0000 -0.0031 -0.0022 -0.0014 -0.0124 -0.0054
52 F :fxxz 0.0277 0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845
53 F :fyyz 0.0277 -0.0004 -0.0518 -0.0593 -0.0158 -0.2675 -0.1845
54 F :fzzz 0.0278 0.0000 -0.0555 -0.0652 -0.0138 -0.2770 -0.1949
55 F :g500 -0.0017 -0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159
56 F :g500 -0.0035 -0.0000 0.0015 -0.0006 0.0026 0.0166 -0.0319
57 F :g500 -0.0031 -0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368
58 F :g500 -0.0017 0.0001 0.0008 -0.0003 0.0013 0.0083 -0.0159
59 F :g500 -0.0031 0.0002 -0.0028 -0.0016 0.0027 0.0127 -0.0368
60 F :g500 -0.0017 0.0000 -0.0025 -0.0014 -0.0000 0.0044 -0.0200
Orbital 15
10 B :dxx -0.3507
11 B :dyy 0.3507
13 B :dxx 2.4620
14 B :dyy -2.4620
16 B :dxx -0.5856
17 B :dyy 0.5856
22 B :fxxz 0.0223
23 B :fyyz -0.0223
25 B :g500 -0.1858
27 B :g500 -0.1872
28 B :g500 0.1858
29 B :g500 0.1872
46 F :dxx 0.0117
47 F :dyy -0.0117
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395
2 B :px -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153
3 B :px 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059
4 B :px -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734
5 B :dxz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721
6 B :dxz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359
7 B :dxz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875
8 B :fxxx -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
9 B :fxyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
10 B :fxzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087
11 B :fxxx -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
12 B :fxyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
13 B :fxzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941
14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582
17 F :px -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125
18 F :px 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994
19 F :px 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038
20 F :px -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835
22 F :dxz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104
23 F :dxz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829
24 F :fxxx -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
25 F :fxyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
26 F :fxzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033
27 F :fxxx -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
28 F :fxyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
29 F :fxzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256
Orbital 8 9 10 11
1 B :px 0.0000 -0.0836 -1.1298 0.1304
2 B :px -0.0000 -0.0581 2.1299 0.0018
3 B :px 0.0000 0.1835 -10.0697 -0.0144
4 B :px -0.0000 0.1435 1.2648 -0.1267
5 B :dxz 0.0000 0.2141 -0.0115 -0.0421
6 B :dxz 0.0000 -1.4862 0.0309 -0.2191
7 B :dxz 0.0000 0.6582 -0.0831 -0.4239
8 B :fxxx -0.0256 0.0181 0.0731 -0.0140
9 B :fxyy 0.0768 0.0181 0.0731 -0.0140
10 B :fxzz -0.0000 -0.0703 0.0840 0.0530
11 B :fxxx 0.2173 -0.1713 1.4931 0.0451
12 B :fxyy -0.6518 -0.1713 1.4931 0.0451
13 B :fxzz -0.0000 0.6826 1.4057 -0.5563
14 B :g500 0.0005 0.1114 -0.0017 -0.0324
15 B :g500 -0.0015 0.1114 -0.0017 -0.0324
16 B :g500 -0.0000 0.1114 -0.0011 0.0295
17 F :px -0.0000 -0.0858 -0.0297 0.0128
18 F :px -0.0000 -0.0503 -0.0059 0.1934
19 F :px -0.0000 0.2197 0.0236 -0.9008
20 F :px -0.0000 -0.5591 0.1280 0.8496
22 F :dxz 0.0000 -0.0101 -0.0072 -0.1268
23 F :dxz 0.0000 -0.1261 -0.0545 -1.2090
27 F :fxxx 0.0009 -0.0158 -0.0025 0.0933
28 F :fxyy -0.0026 -0.0158 -0.0025 0.0933
29 F :fxzz 0.0000 -0.0374 -0.0054 0.0857
30 F :g500 -0.0000 -0.0004 0.0010 0.0254
31 F :g500 0.0001 -0.0004 0.0010 0.0254
32 F :g500 -0.0000 0.0005 0.0011 0.0245
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0912 -0.7650 0.5493 -0.1288 1.3736 -0.0870 -0.0395
2 B :py -0.0033 -0.1044 -0.8961 -0.1473 2.4772 -0.0417 0.0153
3 B :py 0.0307 0.5674 4.3958 0.7086 -10.9390 0.1660 -0.0059
4 B :py -0.0067 -0.4819 -1.9501 -0.2042 1.1099 -0.4109 -0.0734
5 B :dyz -0.0034 0.0090 0.0087 -0.2757 -0.0233 0.0173 -0.6721
6 B :dyz -0.0050 -0.0558 -0.0381 1.5733 0.1582 -0.1847 4.7359
7 B :dyz -0.0235 0.0473 0.0108 -1.4578 -0.1938 -0.6027 -1.2875
8 B :fxxy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
9 B :fyyy -0.0002 -0.0042 -0.0228 -0.0038 0.0550 -0.0026 0.0017
10 B :fyzz -0.0015 -0.0032 -0.0230 -0.0050 0.0514 0.0023 -0.0087
11 B :fxxy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
12 B :fyyy -0.0021 -0.0593 -0.4274 -0.0758 1.1361 -0.0162 -0.0272
13 B :fyzz -0.0097 -0.0540 -0.4324 -0.0678 1.1479 -0.0663 0.0941
14 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
15 B :g500 -0.0001 0.0046 0.0035 -0.1315 -0.0125 0.0153 -0.3542
16 B :g500 -0.0016 0.0050 0.0036 -0.1310 -0.0126 0.0136 -0.3582
17 F :py -0.9414 0.1827 -0.0060 0.2233 0.0262 -0.4422 -0.2125
18 F :py 0.0051 0.0250 0.0354 -0.0233 0.0417 0.8640 0.0994
19 F :py 0.0158 -0.1232 -0.1689 0.1439 -0.1838 -3.9900 -0.4038
20 F :py -0.0530 0.0957 0.0753 0.1960 0.2315 2.2720 0.4835
22 F :dyz 0.0024 0.0010 -0.0013 0.0024 0.0010 0.0033 -0.0104
23 F :dyz 0.0121 0.0043 -0.0052 -0.0032 -0.0028 0.0104 -0.0829
24 F :fxxy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
25 F :fyyy -0.0007 0.0008 0.0010 -0.0014 0.0006 0.0187 -0.0001
26 F :fyzz -0.0008 0.0007 0.0007 -0.0004 0.0014 0.0175 0.0033
27 F :fxxy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
28 F :fyyy -0.0018 0.0131 0.0172 -0.0147 0.0196 0.4103 0.0402
29 F :fyzz -0.0038 0.0131 0.0199 -0.0211 0.0160 0.4137 0.0256
Orbital 8 9 10 11
1 B :py 0.0000 -0.0836 -1.1298 0.1304
2 B :py -0.0000 -0.0581 2.1299 0.0018
3 B :py -0.0000 0.1835 -10.0697 -0.0144
4 B :py -0.0000 0.1435 1.2648 -0.1267
5 B :dyz -0.0000 0.2141 -0.0115 -0.0421
6 B :dyz 0.0000 -1.4862 0.0309 -0.2191
7 B :dyz 0.0000 0.6582 -0.0831 -0.4239
8 B :fxxy 0.0768 0.0181 0.0731 -0.0140
9 B :fyyy -0.0256 0.0181 0.0731 -0.0140
10 B :fyzz -0.0000 -0.0703 0.0840 0.0530
11 B :fxxy -0.6518 -0.1713 1.4931 0.0451
12 B :fyyy 0.2173 -0.1713 1.4931 0.0451
13 B :fyzz 0.0000 0.6826 1.4057 -0.5563
14 B :g500 -0.0015 0.1114 -0.0017 -0.0324
15 B :g500 0.0005 0.1114 -0.0017 -0.0324
16 B :g500 -0.0000 0.1114 -0.0011 0.0295
17 F :py -0.0000 -0.0858 -0.0297 0.0128
18 F :py -0.0000 -0.0503 -0.0059 0.1934
19 F :py -0.0000 0.2197 0.0236 -0.9008
20 F :py -0.0000 -0.5591 0.1280 0.8496
22 F :dyz -0.0000 -0.0101 -0.0072 -0.1268
23 F :dyz 0.0000 -0.1261 -0.0545 -1.2090
27 F :fxxy -0.0026 -0.0158 -0.0025 0.0933
28 F :fyyy 0.0009 -0.0158 -0.0025 0.0933
29 F :fyzz 0.0000 -0.0374 -0.0054 0.0857
30 F :g500 0.0001 -0.0004 0.0010 0.0254
31 F :g500 -0.0000 -0.0004 0.0010 0.0254
32 F :g500 0.0000 0.0005 0.0011 0.0245
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2573 0.7014 0.0349 -0.0385 1.6147 0.0000 0.0141
2 B :dxy 1.4645 -4.9241 -0.2476 0.1792 -7.0187 0.0000 -0.0617
3 B :dxy -1.3183 1.1713 0.0322 -0.1503 0.8583 0.0000 0.0238
4 B :fxyz -0.0012 0.0022 -0.1189 0.0271 0.0106 0.0000 0.0717
5 B :fxyz 0.0008 -0.0447 1.0041 -0.3962 -0.0161 0.0000 -0.0220
6 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 -0.2887 -0.0999
7 B :g500 -0.1231 0.3715 0.0186 -0.0233 0.7288 0.2887 -0.0999
8 B :g500 -0.1222 0.3744 0.0243 0.0233 0.7287 -0.0000 0.6384
10 F :dxy -0.0016 -0.0017 0.0136 0.0949 0.0025 0.0000 -0.0188
11 F :dxy -0.0027 -0.0234 0.2045 1.0511 0.0359 -0.0000 -0.1425
12 F :fxyz 0.0001 0.0000 -0.0008 -0.0000 -0.0002 -0.0000 0.0224
13 F :fxyz 0.0008 0.0020 -0.0026 0.0001 0.0046 -0.0000 -0.1854
14 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 -0.0001 -0.0015
15 F :g500 -0.0002 0.0005 -0.0040 -0.0230 -0.0011 0.0001 -0.0015
16 F :g500 -0.0005 0.0007 -0.0043 -0.0225 -0.0003 -0.0000 0.0045
Orbital 8 9 10
1 B :dxy 0.0125 -0.1008 0.3304
2 B :dxy -0.1174 0.0772 5.5568
3 B :dxy 0.0219 -0.0077 -0.5129
4 B :fxyz -1.1950 -0.0981 -0.0189
5 B :fxyz 0.5732 0.1600 0.0205
6 B :g500 0.0084 -0.0247 -0.7040
7 B :g500 0.0084 -0.0247 -0.7040
8 B :g500 0.0422 0.1764 -0.6900
9 F :dxy -0.0021 -0.0225 0.0003
10 F :dxy -0.0188 -0.0179 -0.0013
11 F :dxy -0.0740 0.0205 -0.0137
12 F :fxyz 0.0054 -0.0900 -0.0066
13 F :fxyz -0.0579 1.0276 0.0752
14 F :g500 -0.0006 -0.0158 0.0005
15 F :g500 -0.0006 -0.0158 0.0005
16 F :g500 -0.0017 -0.0148 -0.0010
Total CPU time used in SIRIUS : 2.64 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2289
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8305
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 : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4120371170206596
Iter. 1: Coupled cluster CC2 energy : -124.4112484933200591
Iter. 2: Coupled cluster CC2 energy : -124.4190088338818754
Iter. 3: Coupled cluster CC2 energy : -124.4234231514329849
Iter. 4: Coupled cluster CC2 energy : -124.4249464066141968
Iter. 5: Coupled cluster CC2 energy : -124.4253730264959614
Iter. 6: Coupled cluster CC2 energy : -124.4256279546869450
Iter. 7: Coupled cluster CC2 energy : -124.4257125998846618
Iter. 8: Coupled cluster CC2 energy : -124.4257049754550479
Iter. 9: Coupled cluster CC2 energy : -124.4257032315605898
Iter. 10: Coupled cluster CC2 energy : -124.4257019405474409
Iter. 11: Coupled cluster CC2 energy : -124.4257014783409545
Iter. 12: Coupled cluster CC2 energy : -124.4257004369433588
Iter. 13: Coupled cluster CC2 energy : -124.4257000442422765
Iter. 14: Coupled cluster CC2 energy : -124.4256994455229233
Iter. 15: Coupled cluster CC2 energy : -124.4256992619738469
Iter. 16: Coupled cluster CC2 energy : -124.4256991592032762
Iter. 17: Coupled cluster CC2 energy : -124.4256991708155482
Iter. 18: Coupled cluster CC2 energy : -124.4256991771729872
CC2 energy converged to within 0.10D-07 is -124.425699177173
Final 2-norm of the CC vector function: 1.03543928D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total MP2 energy: -124.4120371170
Total CC2 energy: -124.4256991772
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1840567032 5.0084376667
2 0.1858083525 5.0561024695
3 0.3134932696 8.5305858057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.241642473992812
@@ 1 2 -124.239890824664315
@@ 1 3 -124.112205907597229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1572 %
Double Excitation Contribution : 13.8428 %
||T1||/||T2|| : 2.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.624198 |
| 3 3 | 1 1 | 197 | | 0.624198 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.107314 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.181882 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.185642
Printed all double excitations greater than 0.074412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8881 %
Double Excitation Contribution : 11.1119 %
||T1||/||T2|| : 2.8283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.643300 |
| 3 3 | 1 1 | 197 | | 0.643300 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.071768 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.071768 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.109750 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.109750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.188561
Printed all double excitations greater than 0.066669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1408 %
Double Excitation Contribution : 6.8592 %
||T1||/||T2|| : 3.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.868501 |
| 1 1 | 2 3 | 112 | | 0.218109 |
| 1 1 | 3 3 | 113 | | 0.255790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.067932 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.074263 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.072395 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.072395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193019
Printed all double excitations greater than 0.052380
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1821375516 4.9562148966
2 0.1857388177 5.0542103311
3 0.2185411572 5.9468073954
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.243561625538163
@@ 1 2 -124.239960359475873
@@ 1 3 -124.207158019929835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6524 %
Double Excitation Contribution (+/-): 2.2593 % / 2.0882 %
||T1||/||T2|| : 4.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.665996 |
| 3 3 | 1 1 | 197 | | 0.665996 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.086665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3896 %
Double Excitation Contribution (+/-): 1.4314 % / 3.1790 %
||T1||/||T2|| : 4.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.666566 |
| 3 3 | 1 1 | 197 | | 0.666566 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.096003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9556 %
Double Excitation Contribution (+/-): 0.3147 % / 0.7297 %
||T1||/||T2|| : 9.7337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.743344 |
| 1 1 | 2 3 | 112 | | 0.436948 |
| 1 1 | 3 3 | 113 | | 0.480728 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.023149 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.023149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020439
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1835554134 4.9947968785
2 0.2842189094 7.7339899437
3 0.3498374648 9.5195616657
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.242143763750704
@@ 2 2 -124.141480267761892
@@ 2 3 -124.075861712371619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1256 %
Double Excitation Contribution : 7.8744 %
||T1||/||T2|| : 3.4204
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 | | 0.256867 |
| 2 1 | 1 3 | 63 | | 0.883902 |
| 2 1 | 2 3 | 64 | | -0.233084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.074125 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073186 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.077631 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058524 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.083545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0719 %
Double Excitation Contribution : 9.9281 %
||T1||/||T2|| : 3.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.763151 |
| 1 2 | 2 1 | 95 | | 0.421221 |
| 1 2 | 3 1 | 96 | | 0.344011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.079563 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.074064 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.111016 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.094228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189812
Printed all double excitations greater than 0.063018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7857 %
Double Excitation Contribution : 7.2143 %
||T1||/||T2|| : 3.5863
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 | | 0.875654 |
| 2 1 | 2 2 | 33 | | -0.205410 |
| 2 1 | 1 3 | 63 | | -0.302170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.068794 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057988 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077033 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.072013 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.087143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1081939296 2.9441065872
2 0.2671055578 7.2683119590
3 0.2765199444 7.5244904474
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.317505247586212
@@ 2 2 -124.158593619333516
@@ 2 3 -124.149179232822846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1644 %
Double Excitation Contribution (+/-): 0.2020 % / 0.6336 %
||T1||/||T2|| : 10.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.918136 |
| 2 1 | 2 3 | 64 | | -0.321422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.021991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9822 %
Double Excitation Contribution (+/-): 0.7761 % / 2.2417 %
||T1||/||T2|| : 5.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.573032 |
| 1 2 | 2 1 | 95 | | -0.307976 |
| 1 2 | 3 1 | 96 | | -0.278830 |
| 2 1 | 1 2 | 32 | | 0.627152 |
| 2 1 | 2 2 | 33 | | -0.200891 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.037241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6814 %
Double Excitation Contribution (+/-): 0.8144 % / 2.5043 %
||T1||/||T2|| : 5.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.572804 |
| 1 2 | 2 1 | 95 | | 0.329458 |
| 1 2 | 3 1 | 96 | | 0.263375 |
| 2 1 | 1 2 | 32 | | 0.625039 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036434
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1835554134 4.9947968785
2 0.2842189094 7.7339899437
3 0.3498374648 9.5195616657
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.242143763750704
@@ 3 2 -124.141480267761892
@@ 3 3 -124.075861712371633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1256 %
Double Excitation Contribution : 7.8744 %
||T1||/||T2|| : 3.4204
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 | | 0.256867 |
| 3 1 | 1 3 | 63 | | 0.883902 |
| 3 1 | 2 3 | 64 | | -0.233084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.083545 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058524 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073186 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.077631 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.074125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0719 %
Double Excitation Contribution : 9.9281 %
||T1||/||T2|| : 3.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.763151 |
| 1 3 | 2 1 | 111 | | 0.421221 |
| 1 3 | 3 1 | 112 | | 0.344011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.079563 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.074064 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.111016 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.094228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.189812
Printed all double excitations greater than 0.063018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7857 %
Double Excitation Contribution : 7.2143 %
||T1||/||T2|| : 3.5863
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 | | 0.875654 |
| 3 1 | 2 2 | 33 | | -0.205410 |
| 3 1 | 1 3 | 63 | | -0.302170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.068794 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057988 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077033 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.087143 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.072013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1081939296 2.9441065872
2 0.2671055578 7.2683119590
3 0.2765199444 7.5244904474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.317505247586212
@@ 3 2 -124.158593619333516
@@ 3 3 -124.149179232822846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1644 %
Double Excitation Contribution (+/-): 0.2020 % / 0.6336 %
||T1||/||T2|| : 10.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.918136 |
| 3 1 | 2 3 | 64 | | -0.321422 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.021991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9822 %
Double Excitation Contribution (+/-): 0.7761 % / 2.2417 %
||T1||/||T2|| : 5.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.573032 |
| 1 3 | 2 1 | 111 | | -0.307976 |
| 1 3 | 3 1 | 112 | | -0.278830 |
| 3 1 | 1 2 | 32 | | 0.627152 |
| 3 1 | 2 2 | 33 | | -0.200891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.037241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6814 %
Double Excitation Contribution (+/-): 0.8144 % / 2.5043 %
||T1||/||T2|| : 5.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.572804 |
| 1 3 | 2 1 | 111 | | 0.329458 |
| 1 3 | 3 1 | 112 | | 0.263375 |
| 3 1 | 1 2 | 32 | | 0.625039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.041171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036434
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858071116 5.0560687028
2 0.1877591576 5.1091865763
3 0.4304636847 11.7135127132
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.239892065570203
@@ 4 2 -124.237940019577906
@@ 4 3 -123.995235492459230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7466 %
Double Excitation Contribution : 13.2534 %
||T1||/||T2|| : 2.5584
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 | 80 | | 0.635521 |
| 3 2 | 1 1 | 49 | | 0.635490 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.112298 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.104537 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104533 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.112302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.186276
Printed all double excitations greater than 0.072810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4589 %
Double Excitation Contribution : 12.5411 %
||T1||/||T2|| : 2.6408
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 | 80 | | 0.638301 |
| 3 2 | 1 1 | 49 | | -0.638280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.071275 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.071277 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.100675 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100679 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.100675 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.187039
Printed all double excitations greater than 0.070827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6166 %
Double Excitation Contribution : 12.3834 %
||T1||/||T2|| : 2.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.633821 |
| 3 2 | 2 1 | 50 | | 0.633514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.075132 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.106401 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.095939 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.075168 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.095982 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.106451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.187207
Printed all double excitations greater than 0.070380
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857369871 5.0541605169
2 0.1875539409 5.1036023472
3 0.4310377274 11.7291332082
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.239962190114454
@@ 4 2 -124.238145236225762
@@ 4 3 -123.994661449811048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3894 %
Double Excitation Contribution (+/-): 1.4315 % / 3.1792 %
||T1||/||T2|| : 4.5485
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 | 80 | | 0.666596 |
| 3 2 | 1 1 | 49 | | 0.666535 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050041 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045958 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045954 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.050046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1229 %
Double Excitation Contribution (+/-): 1.4530 % / 3.4241 %
||T1||/||T2|| : 4.4163
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 | 80 | | 0.665909 |
| 3 2 | 1 1 | 49 | | -0.665844 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.056565 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.048415 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.048410 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9902 %
Double Excitation Contribution (+/-): 1.7264 % / 3.2834 %
||T1||/||T2|| : 4.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.660681 |
| 3 2 | 2 1 | 50 | | 0.660842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.055019 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.049565 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.049552 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.055005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044765
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4256991771729872
Iter. 1: Coupled cluster CCSD energy : -124.4024716574137415
Iter. 2: Coupled cluster CCSD energy : -124.4122617159179640
Iter. 3: Coupled cluster CCSD energy : -124.4206210976245757
Iter. 4: Coupled cluster CCSD energy : -124.4198147888823200
Iter. 5: Coupled cluster CCSD energy : -124.4200271549066485
Iter. 6: Coupled cluster CCSD energy : -124.4198214155418185
Iter. 7: Coupled cluster CCSD energy : -124.4197172939843483
Iter. 8: Coupled cluster CCSD energy : -124.4197123722751002
Iter. 9: Coupled cluster CCSD energy : -124.4197214948744374
Iter. 10: Coupled cluster CCSD energy : -124.4197174592513164
Iter. 11: Coupled cluster CCSD energy : -124.4197187764866044
Iter. 12: Coupled cluster CCSD energy : -124.4197186472450909
Iter. 13: Coupled cluster CCSD energy : -124.4197188611531288
Iter. 14: Coupled cluster CCSD energy : -124.4197183697335447
Iter. 15: Coupled cluster CCSD energy : -124.4197183185895028
Iter. 16: Coupled cluster CCSD energy : -124.4197184103547329
Iter. 17: Coupled cluster CCSD energy : -124.4197184008128545
CCSD energy converged to within 0.10D-07 is -124.419718400813
Final 2-norm of the CC vector function: 2.24297634D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4256991772
Total CCSD energy: -124.4197184008
+--------------------------------------------+
! 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: 59270
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 0.2322101767 6.3187603356
2 0.2449456967 6.6653114645
3 0.3318505669 9.0301132763
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.187508224116016
@@ 1 2 -124.174772704076275
@@ 1 3 -124.087867833907765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9958 %
Double Excitation Contribution : 8.0042 %
||T1||/||T2|| : 3.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.656244 |
| 3 3 | 1 1 | 197 | | 0.656244 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.061020 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.066488 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.061020 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.066488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.191829
Printed all double excitations greater than 0.056584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9896 %
Double Excitation Contribution : 8.0104 %
||T1||/||T2|| : 3.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.301944 |
| 2 2 | 1 1 | 166 | | 0.594615 |
| 3 3 | 1 1 | 197 | | 0.594615 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8967
Printed all single excitations greater than 0.191822
Printed all double excitations greater than 0.056605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7948 %
Double Excitation Contribution : 8.2052 %
||T1||/||T2|| : 3.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.801190 |
| 1 1 | 3 3 | 113 | | 0.214848 |
| 2 2 | 1 1 | 166 | | -0.278246 |
| 3 3 | 1 1 | 197 | | -0.278246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.060689 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.074777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057289
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.2169774225 5.9042560074
2 0.2236908616 6.0869379798
3 0.2288559792 6.2274879778
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.202740978353532
@@ 1 2 -124.196027539191547
@@ 1 3 -124.190862421647623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution (+/-): 0.4769 % / 0.9594 %
||T1||/||T2|| : 8.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.668024 |
| 1 1 | 2 3 | 112 | | 0.383802 |
| 1 1 | 3 3 | 113 | | 0.447824 |
| 2 2 | 1 1 | 166 | | -0.276695 |
| 3 3 | 1 1 | 197 | | -0.276695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | -0.006078 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006907 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.011524 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.013361 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.010510 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.013216 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | 0.005463 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.005774 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | 0.005204 |
| 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | 0.006223 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.006618 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007440 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.008961 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.013971 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007222 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | 0.007549 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | -0.005988 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.004936 |
| 1 1 1 1 | 11 3 3 2 | 121 58 | (-) 7318 | -0.005115 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005084 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | 0.005962 |
| 1 1 1 1 | 1 8 3 2 | 111 63 | (-) 6168 | -0.004987 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | -0.005151 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.007426 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.009623 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.007410 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007410 |
| 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.007933 |
| 1 1 1 1 | 15 1 3 3 | 125 111 | (-) 7861 | 0.004929 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.004856 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | -0.005165 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.006149 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.005988 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.009670 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | -0.017217 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.010342 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | -0.008206 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | -0.005618 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | 0.006799 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | 0.008553 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.005507 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.010225 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.013818 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | -0.006306 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005963 |
| 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.006164 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.016369 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.009042 |
| 2 1 2 1 | 3 1 1 3 | 168 111 | (-) 14139 | -0.005963 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.010862 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008947 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.004948 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.016794 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.010604 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | 0.005914 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.005823 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | 0.005852 |
| 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | -0.006091 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.005303 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | -0.017217 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.010342 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | -0.008206 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | -0.005618 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | 0.006799 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | 0.008553 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.005507 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.010225 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.013818 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | -0.006306 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005963 |
| 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.006164 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.016369 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.009042 |
| 3 1 3 1 | 3 1 1 3 | 199 111 | (-) 19812 | -0.005963 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.010862 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008947 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.004948 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.016794 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.010604 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | 0.005914 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.005823 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | 0.005852 |
| 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | -0.006091 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.005303 |
| 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | 0.006026 |
| 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | -0.008591 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.015921 |
| 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | 0.005855 |
| 3 2 3 2 | 5 1 1 1 | 201 166 | (+) 20266 | -0.005796 |
| 3 2 3 2 | 5 1 1 1 | 201 166 | (-) 20266 | -0.006277 |
| 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | 0.005855 |
| 3 2 3 2 | 1 5 1 1 | 197 170 | (+) 19476 | -0.005796 |
| 3 2 3 2 | 1 5 1 1 | 197 170 | (-) 19476 | 0.006277 |
| 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | 0.006026 |
| 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | -0.008591 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.009686 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005448 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.012035 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008846 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.006386 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006298 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005323 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.006576 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006042 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.009648 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.005938 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | 0.006088 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.008120 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005145 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.005708 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005708 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.009686 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005448 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.012035 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008846 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.006386 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006298 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005323 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.006576 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006042 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.009648 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.005938 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005708 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | 0.006088 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.008120 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005145 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.005708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6801 %
Double Excitation Contribution (+/-): 0.7528 % / 1.5671 %
||T1||/||T2|| : 6.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.395134 |
| 1 1 | 2 3 | 112 | | 0.226528 |
| 1 1 | 3 3 | 113 | | 0.257945 |
| 2 2 | 1 1 | 166 | | 0.570398 |
| 3 3 | 1 1 | 197 | | 0.570398 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.031658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution (+/-): 0.8624 % / 2.0271 %
||T1||/||T2|| : 5.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.673504 |
| 3 3 | 1 1 | 197 | | 0.673504 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.034764 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.034764 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.044248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033997
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.1941900879 5.2841810923
2 0.2915876417 7.9345033503
3 0.3537828205 9.6269202562
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.225528312885913
@@ 2 2 -124.128130759070416
@@ 2 3 -124.065935580286009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4107 %
Double Excitation Contribution : 7.5893 %
||T1||/||T2|| : 3.4895
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 | | 0.214616 |
| 2 1 | 1 3 | 63 | | 0.894271 |
| 2 1 | 2 3 | 64 | | -0.238944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 1 2 | 26 87 | 14130 | 0.058869 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.060501 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.090804 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058761 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.094300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0342 %
Double Excitation Contribution : 8.9658 %
||T1||/||T2|| : 3.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.744473 |
| 1 2 | 2 1 | 95 | | 0.403745 |
| 1 2 | 3 1 | 96 | | 0.402852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.090062 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.081935 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.062438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9755 %
Double Excitation Contribution : 13.0245 %
||T1||/||T2|| : 2.5842
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 | | 0.867118 |
| 2 1 | 2 2 | 33 | | -0.199473 |
| 2 1 | 1 3 | 63 | | -0.222756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.169785 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.121574 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.157425 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.080439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.186521
Printed all double excitations greater than 0.072179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1174175551 3.1950942039
2 0.2740402005 7.4570131850
3 0.2864185450 7.7938450726
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.302300845745449
@@ 2 2 -124.145678200303976
@@ 2 3 -124.133299855823694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1893 %
Double Excitation Contribution (+/-): 0.1208 % / 0.6899 %
||T1||/||T2|| : 11.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.915328 |
| 2 1 | 2 3 | 64 | | -0.321116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.021618 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.023381 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.019073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5373 %
Double Excitation Contribution (+/-): 0.3837 % / 2.0789 %
||T1||/||T2|| : 6.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.671893 |
| 1 2 | 2 1 | 95 | | -0.363444 |
| 1 2 | 3 1 | 96 | | -0.378571 |
| 2 1 | 1 2 | 32 | | 0.437126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032946 |
| 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | 0.031828 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8939 %
Double Excitation Contribution (+/-): 0.4226 % / 2.6835 %
||T1||/||T2|| : 5.5853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.401109 |
| 1 2 | 2 1 | 95 | | 0.227709 |
| 1 2 | 3 1 | 96 | | 0.214078 |
| 2 1 | 1 2 | 32 | | 0.776800 |
| 2 1 | 2 2 | 33 | | -0.240308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.047702 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.049038 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.042603 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.043536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035248
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.1941900879 5.2841810923
2 0.2915876417 7.9345033503
3 0.3537828205 9.6269202562
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.225528312885928
@@ 3 2 -124.128130759070416
@@ 3 3 -124.065935580286009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4107 %
Double Excitation Contribution : 7.5893 %
||T1||/||T2|| : 3.4895
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 | | 0.214616 |
| 3 1 | 1 3 | 63 | | 0.894271 |
| 3 1 | 2 3 | 64 | | -0.238944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | 14130 | 0.058869 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.060501 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.090804 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058761 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.094300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0342 %
Double Excitation Contribution : 8.9658 %
||T1||/||T2|| : 3.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.744473 |
| 1 3 | 2 1 | 111 | | 0.403745 |
| 1 3 | 3 1 | 112 | | 0.402852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.090062 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.081935 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.062438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9755 %
Double Excitation Contribution : 13.0245 %
||T1||/||T2|| : 2.5842
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 | | 0.867118 |
| 3 1 | 2 2 | 33 | | -0.199473 |
| 3 1 | 1 3 | 63 | | -0.222756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.169785 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.121574 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.157425 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.186521
Printed all double excitations greater than 0.072179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1174175551 3.1950942039
2 0.2740402005 7.4570131850
3 0.2864185450 7.7938450726
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.302300845745464
@@ 3 2 -124.145678200303990
@@ 3 3 -124.133299855823708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1893 %
Double Excitation Contribution (+/-): 0.1208 % / 0.6899 %
||T1||/||T2|| : 11.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.915328 |
| 3 1 | 2 3 | 64 | | -0.321116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.021618 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.023381 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.019073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5373 %
Double Excitation Contribution (+/-): 0.3837 % / 2.0789 %
||T1||/||T2|| : 6.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.671893 |
| 1 3 | 2 1 | 111 | | -0.363444 |
| 1 3 | 3 1 | 112 | | -0.378571 |
| 3 1 | 1 2 | 32 | | 0.437126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032946 |
| 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | 0.031828 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8939 %
Double Excitation Contribution (+/-): 0.4226 % / 2.6835 %
||T1||/||T2|| : 5.5853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.401109 |
| 1 3 | 2 1 | 111 | | 0.227709 |
| 1 3 | 3 1 | 112 | | 0.214078 |
| 3 1 | 1 2 | 32 | | 0.776800 |
| 3 1 | 2 2 | 33 | | -0.240308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.047702 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.049038 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.042603 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.043536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035248
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.2322108704 6.3187792131
2 0.2339290461 6.3655331508
3 0.4155109505 11.3066281164
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.187507530377729
@@ 4 2 -124.185789354731725
@@ 4 3 -124.004207450354158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3651 %
Double Excitation Contribution : 8.6349 %
||T1||/||T2|| : 3.2528
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 | 80 | | 0.653981 |
| 3 2 | 1 1 | 49 | | 0.653981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.060810 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.066245 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.060810 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.066245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.191170
Printed all double excitations greater than 0.058770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0832 %
Double Excitation Contribution : 7.9168 %
||T1||/||T2|| : 3.4105
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 | 80 | | 0.656637 |
| 3 2 | 1 1 | 49 | | -0.656638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.061363 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.066800 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.061363 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.066800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2518 %
Double Excitation Contribution : 87.7482 %
||T1||/||T2|| : 0.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | -0.317827 |
| 4 1 | 2 3 | 34 | | -0.107710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.247904 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.247904 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.753333 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.236965 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.236965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.070005
Printed all double excitations greater than 0.187348
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.2288542269 6.2274402952
2 0.2322797669 6.3206539800
3 0.3928594921 10.6902505791
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.190864173950018
@@ 4 2 -124.187438633962060
@@ 4 3 -124.026858908749958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1104 %
Double Excitation Contribution (+/-): 0.8623 % / 2.0273 %
||T1||/||T2|| : 5.7971
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 | 80 | | 0.673505 |
| 3 2 | 1 1 | 49 | | 0.673505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.034767 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8686 %
Double Excitation Contribution (+/-): 0.8644 % / 2.2669 %
||T1||/||T2|| : 5.5619
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 | 80 | | 0.673415 |
| 3 2 | 1 1 | 49 | | -0.673415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.009432 |
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.018932 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.018932 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.018950 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.007612 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007612 |
| 4 2 2 1 | 4 1 1 2 | 97 32 | (-) 5181 | -0.007404 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | 0.009453 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.010454 |
| 4 2 2 1 | 10 1 1 3 | 103 63 | (-) 10271 | -0.007342 |
| 1 2 3 1 | 40 1 1 2 | 149 32 | (-) 5233 | -0.007404 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.010454 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007342 |
| 3 1 1 2 | 1 1 2 1 | 32 94 | (-) 15284 | -0.007404 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010454 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007342 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.009453 |
| 3 1 1 2 | 1 20 2 1 | 32 113 | (-) 18400 | 0.007404 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.010454 |
| 3 1 1 2 | 1 26 3 1 | 63 119 | (-) 19415 | 0.007342 |
| 4 1 1 1 | 7 45 1 2 | 7 100 | (-) 37793 | -0.007356 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.030884 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.032103 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.023023 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.026100 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.031620 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.034754 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008984 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.012660 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010894 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014431 |
| 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | -0.010836 |
| 4 1 1 1 | 5 46 2 2 | 21 101 | (-) 37917 | 0.007712 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | 0.009211 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.011408 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007980 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007985 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007965 |
| 4 1 1 1 | 4 54 1 3 | 4 164 | (-) 44830 | 0.007356 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.030884 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.032103 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.023023 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.026100 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.031620 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034754 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008984 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.012660 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.010894 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.014431 |
| 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | 0.010836 |
| 4 1 1 1 | 2 55 2 3 | 18 165 | (-) 44954 | -0.007712 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.008428 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.014206 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.010271 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015229 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.009745 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.012281 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028673 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018089 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.021928 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009267 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.010353 |
| 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | -0.007343 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008428 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.014206 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.010271 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.015229 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009745 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012281 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.021185 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014495 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.015993 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007410 |
| 3 1 2 1 | 21 55 1 3 | 69 165 | (-) 45005 | -0.007623 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.021185 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010627 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014495 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.012972 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.015993 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007410 |
| 2 1 3 1 | 24 46 1 2 | 103 101 | (-) 37999 | 0.007623 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028673 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.018089 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.021928 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.009267 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | -0.010353 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | -0.009211 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.011408 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007980 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007985 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.007965 |
| 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | 0.007343 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010627 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.012972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.007078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9339 %
Double Excitation Contribution (+/-): 5.2828 % / 91.7833 %
||T1||/||T2|| : 0.1739
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 | 80 | | 0.118453 |
| 3 2 | 1 1 | 49 | | -0.118453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.211672 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.211672 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.785660 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.264426 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.264426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.034257
Printed all double excitations greater than 0.197044
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4197184008128545
Iter. 1: Coupled cluster CC3 energy : -124.4396723780004521
Iter. 2: Coupled cluster CC3 energy : -124.4383705388691652
Iter. 3: Coupled cluster CC3 energy : -124.4398213989969690
Iter. 4: Coupled cluster CC3 energy : -124.4407079232600353
Iter. 5: Coupled cluster CC3 energy : -124.4407687996292395
Iter. 6: Coupled cluster CC3 energy : -124.4406707117499025
Iter. 7: Coupled cluster CC3 energy : -124.4407042172278608
Iter. 8: Coupled cluster CC3 energy : -124.4407039099069294
Iter. 9: Coupled cluster CC3 energy : -124.4407036091129442
Iter. 10: Coupled cluster CC3 energy : -124.4407051386261571
Iter. 11: Coupled cluster CC3 energy : -124.4407054916780737
Iter. 12: Coupled cluster CC3 energy : -124.4407054712294354
Iter. 13: Coupled cluster CC3 energy : -124.4407054799233947
CC3 energy converged to within 0.10D-07 is -124.440705479923
Final 2-norm of the CC vector function: 1.31479501D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4197184008
Total CC3 energy: -124.4407054799
+--------------------------------------------+
! 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: 59270
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= 0.331851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1981235787 5.3912168206
2 0.1993152874 5.4236448637
3 0.3195698445 8.6959378219
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.242581901240982
@@ 1 2 -124.241390192548550
@@ 1 3 -124.121135635377073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5896 %
Double Excitation Contribution : 24.4104 %
||T1||/||T2|| : 1.7597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.190076 |
| 2 2 | 1 1 | 166 | | 0.555591 |
| 3 3 | 1 1 | 197 | | 0.555591 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.098854 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.098854 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.130771 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.251882 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.130771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8779
Printed all single excitations greater than 0.173885
Printed all double excitations greater than 0.098814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3945 %
Double Excitation Contribution : 18.6055 %
||T1||/||T2|| : 2.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.612704 |
| 3 3 | 1 1 | 197 | | 0.612704 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.108891 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.107443 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.108891 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.107443 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.129096 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.129096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.180438
Printed all double excitations greater than 0.086268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7704 %
Double Excitation Contribution : 13.2296 %
||T1||/||T2|| : 2.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.844533 |
| 1 1 | 3 3 | 113 | | 0.248869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.096123 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.106003 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.076152 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.076152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.186301
Printed all double excitations greater than 0.072745
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= 0.319570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198835 5.410565
2 0.199702 5.434175
3 0.319702 8.699532
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= 0.319702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198828 5.410372
2 0.199700 5.434110
3 0.319702 8.699523
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.121003882111950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8960 %
Double Excitation Contribution : 24.1040 %
||T1||/||T2|| : 1.7745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.190914 |
| 2 2 | 1 1 | 166 | | 0.556734 |
| 3 3 | 1 1 | 197 | | 0.556734 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.129654 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.249178 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.129654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8672
Printed all single excitations greater than 0.174237
Printed all double excitations greater than 0.098192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5369 %
Double Excitation Contribution : 18.4631 %
||T1||/||T2|| : 2.1015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.613288 |
| 3 3 | 1 1 | 197 | | 0.613288 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.108383 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.107070 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.108383 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.107070 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.128142 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.128142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.180596
Printed all double excitations greater than 0.085937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8320 %
Double Excitation Contribution : 13.1680 %
||T1||/||T2|| : 2.5679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.844448 |
| 1 1 | 3 3 | 113 | | 0.248595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.095758 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.105725 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | -0.075775 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | -0.075775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8982
Printed all single excitations greater than 0.186367
Printed all double excitations greater than 0.072576
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= 0.199700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203079 5.526068
2 0.204829 5.573686
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= 0.204829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202951 5.522565
2 0.204601 5.567481
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= 0.204601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202954 5.522647
2 0.204610 5.567713
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.236095794680168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7183 %
Double Excitation Contribution : 17.2817 %
||T1||/||T2|| : 2.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.618108 |
| 3 3 | 1 1 | 197 | | 0.618108 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.103920 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103764 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.103920 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103764 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.120296 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.181899
Printed all double excitations greater than 0.083143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3318 %
Double Excitation Contribution : 21.6682 %
||T1||/||T2|| : 1.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.198185 |
| 2 2 | 1 1 | 166 | | 0.565598 |
| 3 3 | 1 1 | 197 | | 0.565598 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120411 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.227144 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8716
Printed all single excitations greater than 0.177011
Printed all double excitations greater than 0.093098
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202994 5.523753
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.237711276617617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7343 %
Double Excitation Contribution : 17.2657 %
||T1||/||T2|| : 2.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.618167 |
| 3 3 | 1 1 | 197 | | 0.618167 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.103875 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103721 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.103875 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103721 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.120177 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.181917
Printed all double excitations greater than 0.083104
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.228856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1982490673 5.3946315386
2 0.2022293182 5.5029396772
3 0.2185760190 5.9477560331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.242456412660374
@@ 1 2 -124.238476161680310
@@ 1 3 -124.222129460887587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6631 %
Double Excitation Contribution (+/-): 3.8942 % / 3.4426 %
||T1||/||T2|| : 3.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.650298 |
| 3 3 | 1 1 | 197 | | 0.650298 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056843 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056843 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.112282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3349 %
Double Excitation Contribution (+/-): 2.2938 % / 5.3712 %
||T1||/||T2|| : 3.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.652735 |
| 3 3 | 1 1 | 197 | | 0.652735 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055632 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055847 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055516 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055632 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055847 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055516 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.119395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1655 %
Double Excitation Contribution (+/-): 0.3942 % / 1.4404 %
||T1||/||T2|| : 7.3150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.739593 |
| 1 1 | 2 3 | 112 | | 0.422468 |
| 1 1 | 3 3 | 113 | | 0.483953 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.031296 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.031296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027089
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= 0.218576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198443 5.399913
2 0.202455 5.509086
3 0.218618 5.948909
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.222087078178816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7171 %
Double Excitation Contribution (+/-): 3.8567 % / 3.4262 %
||T1||/||T2|| : 3.5680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.650454 |
| 3 3 | 1 1 | 197 | | 0.650454 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056642 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056642 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.111376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3891 %
Double Excitation Contribution (+/-): 2.2783 % / 5.3327 %
||T1||/||T2|| : 3.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.652959 |
| 3 3 | 1 1 | 197 | | 0.652959 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055398 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055678 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055383 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055398 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055678 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055383 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.118550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1685 %
Double Excitation Contribution (+/-): 0.3929 % / 1.4386 %
||T1||/||T2|| : 7.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.739562 |
| 1 1 | 2 3 | 112 | | 0.422452 |
| 1 1 | 3 3 | 113 | | 0.483915 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.031249 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.031249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027067
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= 0.202455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198776 5.408959
2 0.202812 5.518795
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= 0.202812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198780 5.409074
2 0.202816 5.518912
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.237889182980453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8000 %
Double Excitation Contribution (+/-): 3.7997 % / 3.4003 %
||T1||/||T2|| : 3.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.650774 |
| 3 3 | 1 1 | 197 | | 0.650774 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056304 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056304 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.110054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4713 %
Double Excitation Contribution (+/-): 2.2552 % / 5.2735 %
||T1||/||T2|| : 3.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.653299 |
| 3 3 | 1 1 | 197 | | 0.653299 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.055055 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.055381 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055152 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.055055 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | -0.055381 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055152 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.117321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198834 5.410552
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.241871344421213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8182 %
Double Excitation Contribution (+/-): 3.7872 % / 3.3946 %
||T1||/||T2|| : 3.5950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.650833 |
| 3 3 | 1 1 | 197 | | 0.650833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.056238 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.056238 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.109749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.192684
Printed all double excitations greater than 0.053598
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.353783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1874099466 5.0996840628
2 0.2798586940 7.6153424460
3 0.3301677330 8.9843210365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.253295533283037
@@ 2 2 -124.160846785957546
@@ 2 3 -124.110537746918268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3309 %
Double Excitation Contribution : 12.6691 %
||T1||/||T2|| : 2.6255
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 | | 0.231675 |
| 2 1 | 1 3 | 63 | | 0.863340 |
| 2 1 | 2 3 | 64 | | -0.232480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.078010 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.075793 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115493 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.073247 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.116364 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083136 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.186902
Printed all double excitations greater than 0.071187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4998 %
Double Excitation Contribution : 18.5002 %
||T1||/||T2|| : 2.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.704324 |
| 1 2 | 2 1 | 95 | | 0.365242 |
| 1 2 | 3 1 | 96 | | 0.389847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.136727 |
| 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.086693 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.117928 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.119729 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.107767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.180555
Printed all double excitations greater than 0.086024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2469 %
Double Excitation Contribution : 28.7531 %
||T1||/||T2|| : 1.5741
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 | | 0.755702 |
| 2 1 | 2 2 | 33 | | -0.171507 |
| 2 1 | 1 3 | 63 | | -0.272261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224525 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164457 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193251 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.169209 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.213680 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.110054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.168816
Printed all double excitations greater than 0.107244
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= 0.330168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187613 5.105210
2 0.280151 7.623288
3 0.330772 9.000767
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= 0.330772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187607 5.105043
2 0.280142 7.623051
3 0.330757 9.000351
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.109948657952998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4626 %
Double Excitation Contribution : 12.5374 %
||T1||/||T2|| : 2.6412
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 | | 0.231236 |
| 2 1 | 1 3 | 63 | | 0.864171 |
| 2 1 | 2 3 | 64 | | -0.232648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.077018 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074448 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115023 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072966 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115986 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.081905 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7232 %
Double Excitation Contribution : 18.2768 %
||T1||/||T2|| : 2.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.705351 |
| 1 2 | 2 1 | 95 | | 0.366089 |
| 1 2 | 3 1 | 96 | | 0.390300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.135952 |
| 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.086269 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.117374 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.118523 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.106360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.180802
Printed all double excitations greater than 0.085503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6308 %
Double Excitation Contribution : 28.3692 %
||T1||/||T2|| : 1.5890
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 | | 0.758405 |
| 2 1 | 2 2 | 33 | | -0.172174 |
| 2 1 | 1 3 | 63 | | -0.271940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224660 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164399 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193522 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.165804 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.210237 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.108365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.169270
Printed all double excitations greater than 0.106525
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= 0.280142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188019 5.116244
2 0.280732 7.639101
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= 0.280732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188013 5.116094
2 0.280724 7.638893
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.159981310442092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7205 %
Double Excitation Contribution : 12.2795 %
||T1||/||T2|| : 2.6728
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 | | 0.230266 |
| 2 1 | 1 3 | 63 | | 0.865838 |
| 2 1 | 2 3 | 64 | | -0.232938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075087 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.071784 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.114084 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072406 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115223 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.079486 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.079488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.187318
Printed all double excitations greater than 0.070084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1656 %
Double Excitation Contribution : 17.8344 %
||T1||/||T2|| : 2.1464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.707350 |
| 1 2 | 2 1 | 95 | | 0.367930 |
| 1 2 | 3 1 | 96 | | 0.391114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.134363 |
| 2 1 1 1 | 5 20 3 3 | 67 130 | 21223 | 0.085428 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.116235 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.116107 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.103596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.181291
Printed all double excitations greater than 0.084462
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188700 5.134793
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188695 5.134647
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.252010655330864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1284 %
Double Excitation Contribution : 11.8716 %
||T1||/||T2|| : 2.7246
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 | | 0.228831 |
| 2 1 | 1 3 | 63 | | 0.868438 |
| 2 1 | 2 3 | 64 | | -0.233422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071940 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.069118 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.112537 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071482 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113959 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.075663 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.076815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.187753
Printed all double excitations greater than 0.068910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.286419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1189539214 3.2369008586
2 0.2626213480 7.1462904025
3 0.2732481901 7.4354614864
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.321751558518770
@@ 2 2 -124.178084131912726
@@ 2 3 -124.167457289789098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5947 %
Double Excitation Contribution (+/-): 0.2587 % / 1.1466 %
||T1||/||T2|| : 8.3762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916498 |
| 2 1 | 2 3 | 64 | | -0.316125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024769 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027637 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027961 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7294 %
Double Excitation Contribution (+/-): 1.2544 % / 6.0162 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.391652 |
| 1 2 | 2 1 | 95 | | -0.200804 |
| 1 2 | 3 1 | 96 | | -0.228513 |
| 2 1 | 1 2 | 32 | | 0.761520 |
| 2 1 | 2 2 | 33 | | -0.243294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.084353 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.074132 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.068042 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.082150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8260 %
Double Excitation Contribution (+/-): 1.0698 % / 5.1041 %
||T1||/||T2|| : 3.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.664737 |
| 1 2 | 2 1 | 95 | | 0.351400 |
| 1 2 | 3 1 | 96 | | 0.373551 |
| 2 1 | 1 2 | 32 | | 0.434707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052341 |
| 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | -0.051183 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193728
Printed all double excitations greater than 0.049695
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= 0.273248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118978 3.237558
2 0.262841 7.152274
3 0.273411 7.439905
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= 0.273411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118978 3.237565
2 0.262842 7.152290
3 0.273412 7.439930
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.167293066676649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6024 %
Double Excitation Contribution (+/-): 0.2567 % / 1.1409 %
||T1||/||T2|| : 8.3995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916491 |
| 2 1 | 2 3 | 64 | | -0.316149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024622 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027575 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027916 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8320 %
Double Excitation Contribution (+/-): 1.2300 % / 5.9380 %
||T1||/||T2|| : 3.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.396614 |
| 1 2 | 2 1 | 95 | | -0.203459 |
| 1 2 | 3 1 | 96 | | -0.231318 |
| 2 1 | 1 2 | 32 | | 0.758436 |
| 2 1 | 2 2 | 33 | | -0.242361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083744 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073660 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.066612 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.080697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192699
Printed all double excitations greater than 0.053546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8616 %
Double Excitation Contribution (+/-): 1.0587 % / 5.0797 %
||T1||/||T2|| : 3.9104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.662205 |
| 1 2 | 2 1 | 95 | | 0.350264 |
| 1 2 | 3 1 | 96 | | 0.371958 |
| 2 1 | 1 2 | 32 | | 0.440458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052190 |
| 2 1 1 1 | 4 20 3 3 | 66 130 | (-) 21222 | -0.050781 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049551
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= 0.262842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118995 3.238018
2 0.263005 7.156742
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= 0.263005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118995 3.238024
2 0.263006 7.156759
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.177699431616858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6083 %
Double Excitation Contribution (+/-): 0.2551 % / 1.1366 %
||T1||/||T2|| : 8.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916482 |
| 2 1 | 2 3 | 64 | | -0.316184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024515 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027527 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027881 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.030948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9068 %
Double Excitation Contribution (+/-): 1.2102 % / 5.8829 %
||T1||/||T2|| : 3.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.400063 |
| 1 2 | 2 1 | 95 | | -0.205361 |
| 1 2 | 3 1 | 96 | | -0.233237 |
| 2 1 | 1 2 | 32 | | 0.756271 |
| 2 1 | 2 2 | 33 | | -0.241723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083480 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073427 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.065474 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.079488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053266
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119227 3.244336
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119227 3.244343
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.321478055855138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6804 %
Double Excitation Contribution (+/-): 0.2371 % / 1.0825 %
||T1||/||T2|| : 8.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916375 |
| 2 1 | 2 3 | 64 | | -0.316597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023235 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.026935 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027453 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.028901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022975
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.353783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1874099466 5.0996840628
2 0.2798586940 7.6153424460
3 0.3301677330 8.9843210365
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.253295533283051
@@ 3 2 -124.160846785957531
@@ 3 3 -124.110537746918283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3309 %
Double Excitation Contribution : 12.6691 %
||T1||/||T2|| : 2.6255
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 | | 0.231675 |
| 3 1 | 1 3 | 63 | | 0.863340 |
| 3 1 | 2 3 | 64 | | -0.232480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081941 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083136 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115493 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.073247 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.116364 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.078010 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.075793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.186902
Printed all double excitations greater than 0.071187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4998 %
Double Excitation Contribution : 18.5002 %
||T1||/||T2|| : 2.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.704324 |
| 1 3 | 2 1 | 111 | | 0.365242 |
| 1 3 | 3 1 | 112 | | 0.389847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.136727 |
| 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.086693 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.117928 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.119729 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.107767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.180555
Printed all double excitations greater than 0.086024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2469 %
Double Excitation Contribution : 28.7531 %
||T1||/||T2|| : 1.5741
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 | | 0.755702 |
| 3 1 | 2 2 | 33 | | -0.171507 |
| 3 1 | 1 3 | 63 | | -0.272261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224525 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164457 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193251 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.213680 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.169209 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.110054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.168816
Printed all double excitations greater than 0.107244
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= 0.330168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187613 5.105210
2 0.280151 7.623288
3 0.330772 9.000767
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= 0.330772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187607 5.105043
2 0.280142 7.623051
3 0.330757 9.000351
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.109948657952998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4626 %
Double Excitation Contribution : 12.5374 %
||T1||/||T2|| : 2.6412
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 | | 0.231236 |
| 3 1 | 1 3 | 63 | | 0.864171 |
| 3 1 | 2 3 | 64 | | -0.232648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081120 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.081905 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.115023 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072966 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115986 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.077018 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7232 %
Double Excitation Contribution : 18.2768 %
||T1||/||T2|| : 2.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.705351 |
| 1 3 | 2 1 | 111 | | 0.366089 |
| 1 3 | 3 1 | 112 | | 0.390300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.135952 |
| 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.086269 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.117374 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.118523 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.106360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.180802
Printed all double excitations greater than 0.085503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6308 %
Double Excitation Contribution : 28.3692 %
||T1||/||T2|| : 1.5890
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 | | 0.758405 |
| 3 1 | 2 2 | 33 | | -0.172174 |
| 3 1 | 1 3 | 63 | | -0.271940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.224660 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.164399 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.193522 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.210237 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.165804 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.108365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.169270
Printed all double excitations greater than 0.106525
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= 0.280142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188019 5.116244
2 0.280732 7.639101
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= 0.280732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188013 5.116094
2 0.280724 7.638893
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.159981310442063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7205 %
Double Excitation Contribution : 12.2795 %
||T1||/||T2|| : 2.6728
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 | | 0.230266 |
| 3 1 | 1 3 | 63 | | 0.865838 |
| 3 1 | 2 3 | 64 | | -0.232938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079488 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.079486 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.114084 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.072406 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.115223 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.075087 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.071784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.187318
Printed all double excitations greater than 0.070084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1656 %
Double Excitation Contribution : 17.8344 %
||T1||/||T2|| : 2.1464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.707350 |
| 1 3 | 2 1 | 111 | | 0.367930 |
| 1 3 | 3 1 | 112 | | 0.391114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.134363 |
| 3 1 1 1 | 29 42 3 3 | 91 152 | 24855 | 0.085428 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.116235 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.116107 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.103596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.181291
Printed all double excitations greater than 0.084462
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188700 5.134793
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188695 5.134647
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.252010655330878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1284 %
Double Excitation Contribution : 11.8716 %
||T1||/||T2|| : 2.7246
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 | | 0.228831 |
| 3 1 | 1 3 | 63 | | 0.868438 |
| 3 1 | 2 3 | 64 | | -0.233422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.076815 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.069118 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.075663 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.112537 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071482 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113959 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.071940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.187753
Printed all double excitations greater than 0.068910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.286419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1189539214 3.2369008586
2 0.2626213480 7.1462904025
3 0.2732481901 7.4354614864
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.321751558518784
@@ 3 2 -124.178084131912740
@@ 3 3 -124.167457289789084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5947 %
Double Excitation Contribution (+/-): 0.2587 % / 1.1466 %
||T1||/||T2|| : 8.3762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916498 |
| 3 1 | 2 3 | 64 | | -0.316125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027637 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027961 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031294 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7294 %
Double Excitation Contribution (+/-): 1.2544 % / 6.0162 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.391652 |
| 1 3 | 2 1 | 111 | | -0.200804 |
| 1 3 | 3 1 | 112 | | -0.228513 |
| 3 1 | 1 2 | 32 | | 0.761520 |
| 3 1 | 2 2 | 33 | | -0.243294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.084353 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.074132 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.082150 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.068042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8260 %
Double Excitation Contribution (+/-): 1.0698 % / 5.1041 %
||T1||/||T2|| : 3.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.664737 |
| 1 3 | 2 1 | 111 | | 0.351400 |
| 1 3 | 3 1 | 112 | | 0.373551 |
| 3 1 | 1 2 | 32 | | 0.434707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | -0.051183 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053515 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.052341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193728
Printed all double excitations greater than 0.049695
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= 0.273248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118978 3.237558
2 0.262841 7.152274
3 0.273411 7.439905
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= 0.273411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118978 3.237565
2 0.262842 7.152290
3 0.273412 7.439930
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.167293066676649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6024 %
Double Excitation Contribution (+/-): 0.2567 % / 1.1409 %
||T1||/||T2|| : 8.3995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916491 |
| 3 1 | 2 3 | 64 | | -0.316149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027575 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027916 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031102 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8320 %
Double Excitation Contribution (+/-): 1.2300 % / 5.9380 %
||T1||/||T2|| : 3.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.396614 |
| 1 3 | 2 1 | 111 | | -0.203459 |
| 1 3 | 3 1 | 112 | | -0.231318 |
| 3 1 | 1 2 | 32 | | 0.758436 |
| 3 1 | 2 2 | 33 | | -0.242361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083744 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073660 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.080697 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.066612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192699
Printed all double excitations greater than 0.053546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8616 %
Double Excitation Contribution (+/-): 1.0587 % / 5.0797 %
||T1||/||T2|| : 3.9104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.662205 |
| 1 3 | 2 1 | 111 | | 0.350264 |
| 1 3 | 3 1 | 112 | | 0.371958 |
| 3 1 | 1 2 | 32 | | 0.440458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | (-) 24854 | -0.050781 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053017 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.052190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049551
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= 0.262842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118995 3.238018
2 0.263005 7.156742
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= 0.263005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118995 3.238024
2 0.263006 7.156759
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.177699431616873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6083 %
Double Excitation Contribution (+/-): 0.2551 % / 1.1366 %
||T1||/||T2|| : 8.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916482 |
| 3 1 | 2 3 | 64 | | -0.316184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.027527 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027881 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.030948 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9068 %
Double Excitation Contribution (+/-): 1.2102 % / 5.8829 %
||T1||/||T2|| : 3.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.400063 |
| 1 3 | 2 1 | 111 | | -0.205361 |
| 1 3 | 3 1 | 112 | | -0.233237 |
| 3 1 | 1 2 | 32 | | 0.756271 |
| 3 1 | 2 2 | 33 | | -0.241723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.083480 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.073427 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.079488 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.065474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192776
Printed all double excitations greater than 0.053266
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119227 3.244336
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119227 3.244343
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.321478055855138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6804 %
Double Excitation Contribution (+/-): 0.2371 % / 1.0825 %
||T1||/||T2|| : 8.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916375 |
| 3 1 | 2 3 | 64 | | -0.316597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 1 2 | 26 87 | (-) 14130 | -0.026935 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.027453 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.028901 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.415511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1964249741 5.3449954394
2 0.1991014345 5.4178256308
3 0.3582846977 9.7494225652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.244280505796951
@@ 4 2 -124.241604045429185
@@ 4 3 -124.082420782239453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3305 %
Double Excitation Contribution : 22.6695 %
||T1||/||T2|| : 1.8469
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 | 80 | | 0.596892 |
| 3 2 | 1 1 | 49 | | 0.596892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.110711 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.108226 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.110711 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.108226 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.134893 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132492 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.132492 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.175875
Printed all double excitations greater than 0.095225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9112 %
Double Excitation Contribution : 22.0888 %
||T1||/||T2|| : 1.8781
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 | 80 | | 0.599287 |
| 3 2 | 1 1 | 49 | | -0.599287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.110916 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.108399 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.110916 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.108399 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.131972 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.131972 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.131972 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.131972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.176535
Printed all double excitations greater than 0.093997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3169 %
Double Excitation Contribution : 93.6831 %
||T1||/||T2|| : 0.2597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | -0.224850 |
| 4 1 | 2 3 | 34 | | -0.090819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.852104 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.247887 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.247887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.050267
Printed all double excitations greater than 0.193580
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= 0.358285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198452 5.400141
2 0.201039 5.470540
3 0.360589 9.812114
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= 0.360589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198375 5.398061
2 0.200966 5.468549
3 0.360500 9.809697
Converged root to diff. 0.000089 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.080205743663129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2407 %
Double Excitation Contribution : 21.7593 %
||T1||/||T2|| : 1.8962
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 | 80 | | 0.600619 |
| 3 2 | 1 1 | 49 | | 0.600619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.108250 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.106495 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.108250 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.106495 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.130488 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127750 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127750 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.130488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.176908
Printed all double excitations greater than 0.093294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8456 %
Double Excitation Contribution : 21.1544 %
||T1||/||T2|| : 1.9306
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 | 80 | | 0.603097 |
| 3 2 | 1 1 | 49 | | -0.603097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.108538 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.106731 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.108538 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.106731 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.127018 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127018 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.127018 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.177590
Printed all double excitations greater than 0.091988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4719 %
Double Excitation Contribution : 93.5281 %
||T1||/||T2|| : 0.2631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | -0.227773 |
| 4 1 | 2 3 | 34 | | -0.091472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.850488 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.248004 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.248004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.050880
Printed all double excitations greater than 0.193420
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= 0.200966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203046 5.525174
2 0.205433 5.590120
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= 0.205433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202934 5.522121
2 0.205324 5.587161
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= 0.205324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202937 5.522195
2 0.205327 5.587233
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.235378443613115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2942 %
Double Excitation Contribution : 19.7058 %
||T1||/||T2|| : 2.0186
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 | 80 | | 0.608982 |
| 3 2 | 1 1 | 49 | | 0.608982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.102409 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102252 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102409 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102252 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120288 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116830 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116830 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.179214
Printed all double excitations greater than 0.088782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9424 %
Double Excitation Contribution : 19.0576 %
||T1||/||T2|| : 2.0609
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 | 80 | | 0.611589 |
| 3 2 | 1 1 | 49 | | -0.611589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.102832 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.102593 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102832 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102593 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.115655 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115655 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.115655 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.179936
Printed all double excitations greater than 0.087310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202994 5.523760
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.237711030565492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3210 %
Double Excitation Contribution : 19.6790 %
||T1||/||T2|| : 2.0203
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 | 80 | | 0.609084 |
| 3 2 | 1 1 | 49 | | 0.609084 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.102350 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102198 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.102350 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.102198 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120142 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116678 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116678 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.179244
Printed all double excitations greater than 0.088722
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.392859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978355531 5.3833792444
2 0.1989551366 5.4138446621
3 0.3110743038 8.4647623987
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.242869926872885
@@ 4 2 -124.241750343338921
@@ 4 3 -124.129631176117130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2533 %
Double Excitation Contribution (+/-): 2.5834 % / 6.1633 %
||T1||/||T2|| : 3.2300
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 | 80 | | 0.648326 |
| 3 2 | 1 1 | 49 | | 0.648326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.059785 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.059627 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.059785 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.059627 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.069189 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066147 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.066147 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.069189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191053
Printed all double excitations greater than 0.059150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8461 %
Double Excitation Contribution (+/-): 2.6479 % / 6.5059 %
||T1||/||T2|| : 3.1503
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 | 80 | | 0.647208 |
| 3 2 | 1 1 | 49 | | -0.647208 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.071466 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067151 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.067151 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.071466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.190626
Printed all double excitations greater than 0.060511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8629 %
Double Excitation Contribution (+/-): 13.3066 % / 84.8305 %
||T1||/||T2|| : 0.1378
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 | 80 | | 0.093255 |
| 3 2 | 1 1 | 49 | | -0.093255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.204111 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.320748 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.793468 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.256752 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.256752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.027298
Printed all double excitations greater than 0.198128
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= 0.311074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200189 5.447417
2 0.201511 5.483391
3 0.315297 8.579666
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= 0.315297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200079 5.444418
2 0.201389 5.480064
3 0.315090 8.574022
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= 0.315090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200076 5.444352
2 0.201386 5.480002
3 0.315100 8.574301
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.125605691881404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8185 %
Double Excitation Contribution (+/-): 2.4323 % / 5.7492 %
||T1||/||T2|| : 3.3500
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 | 80 | | 0.650640 |
| 3 2 | 1 1 | 49 | | 0.650640 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.057629 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.057735 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.057629 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.057735 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065244 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061825 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061825 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191644
Printed all double excitations greater than 0.057207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4218 %
Double Excitation Contribution (+/-): 2.4900 % / 6.0883 %
||T1||/||T2|| : 3.2646
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 | 80 | | 0.649579 |
| 3 2 | 1 1 | 49 | | -0.649579 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.067888 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.062950 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.062950 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.067888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.191229
Printed all double excitations greater than 0.058577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9273 %
Double Excitation Contribution (+/-): 13.0083 % / 85.0643 %
||T1||/||T2|| : 0.1402
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 | 80 | | 0.094949 |
| 3 2 | 1 1 | 49 | | -0.094949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.198854 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.316934 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.794854 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.257504 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.257504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.027766
Printed all double excitations greater than 0.198063
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= 0.201386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202850 5.519831
2 0.204406 5.562169
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= 0.204406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202783 5.518016
2 0.204333 5.560184
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.236372487952565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4633 %
Double Excitation Contribution (+/-): 2.2571 % / 5.2796 %
||T1||/||T2|| : 3.5026
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 | 80 | | 0.653273 |
| 3 2 | 1 1 | 49 | | 0.653273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.055077 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.055407 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055176 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.055077 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.055407 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055176 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060637 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056823 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056823 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0815 %
Double Excitation Contribution (+/-): 2.3063 % / 5.6122 %
||T1||/||T2|| : 3.4101
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 | 80 | | 0.652301 |
| 3 2 | 1 1 | 49 | | -0.652301 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.063664 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058078 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.058078 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.063664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056280
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202825 5.519144
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.237880656183748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4708 %
Double Excitation Contribution (+/-): 2.2551 % / 5.2741 %
||T1||/||T2|| : 3.5045
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 | 80 | | 0.653302 |
| 3 2 | 1 1 | 49 | | 0.653302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.055054 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.055382 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055153 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.055054 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.055382 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.055153 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060580 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056771 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056771 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054879
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0435631634
Total MP2 energy: -124.4120371170
Total CC2 energy: -124.4256991772
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1840567 | 5.00844 | 40395.777 | 86.16 |
| ^1A1 | 2 | 0.1858084 | 5.05610 | 40780.219 | 88.89 |
| ^1A1 | 3 | 0.3134933 | 8.53059 | 68803.819 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1821376 | 4.95621 | 39974.572 | 95.65 |
| ^3A1 | 2 | 0.1857388 | 5.05421 | 40764.958 | 95.39 |
| ^3A1 | 3 | 0.2185412 | 5.94681 | 47964.239 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1835554 | 4.99480 | 40285.756 | 92.13 |
| ^1B1 | 2 | 0.2842189 | 7.73399 | 62378.840 | 90.07 |
| ^1B1 | 3 | 0.3498375 | 9.51956 | 76780.448 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1081939 | 2.94411 | 23745.823 | 99.16 |
| ^3B1 | 2 | 0.2671056 | 7.26831 | 58622.893 | 96.98 |
| ^3B1 | 3 | 0.2765199 | 7.52449 | 60689.112 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1835554 | 4.99480 | 40285.756 | 92.13 |
| ^1B2 | 2 | 0.2842189 | 7.73399 | 62378.840 | 90.07 |
| ^1B2 | 3 | 0.3498375 | 9.51956 | 76780.448 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1081939 | 2.94411 | 23745.823 | 99.16 |
| ^3B2 | 2 | 0.2671056 | 7.26831 | 58622.893 | 96.98 |
| ^3B2 | 3 | 0.2765199 | 7.52449 | 60689.112 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1858071 | 5.05607 | 40779.947 | 86.75 |
| ^1A2 | 2 | 0.1877592 | 5.10919 | 41208.372 | 87.46 |
| ^1A2 | 3 | 0.4304637 | 11.71351 | 94475.858 | 87.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1857370 | 5.05416 | 40764.556 | 95.39 |
| ^3A2 | 2 | 0.1875539 | 5.10360 | 41163.332 | 95.12 |
| ^3A2 | 3 | 0.4310377 | 11.72913 | 94601.845 | 94.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2416424740
2 ^1A1 -124.2398908247
3 ^1A1 -124.1122059076
1 ^3A1 -124.2435616255
2 ^3A1 -124.2399603595
3 ^3A1 -124.2071580199
1 ^1B1 -124.2421437638
2 ^1B1 -124.1414802678
3 ^1B1 -124.0758617124
1 ^3B1 -124.3175052476
2 ^3B1 -124.1585936193
3 ^3B1 -124.1491792328
1 ^1B2 -124.2421437638
2 ^1B2 -124.1414802678
3 ^1B2 -124.0758617124
1 ^3B2 -124.3175052476
2 ^3B2 -124.1585936193
3 ^3B2 -124.1491792328
1 ^1A2 -124.2398920656
2 ^1A2 -124.2379400196
3 ^1A2 -123.9952354925
1 ^3A2 -124.2399621901
2 ^3A2 -124.2381452362
3 ^3A2 -123.9946614498
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4256991772
Total CCSD energy: -124.4197184008
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2322102 | 6.31876 | 50964.242 | 92.00 |
| ^1A1 | 2 | 0.2449457 | 6.66531 | 53759.366 | 91.99 |
| ^1A1 | 3 | 0.3318506 | 9.03011 | 72832.780 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2169774 | 5.90426 | 47621.039 | 98.56 |
| ^3A1 | 2 | 0.2236909 | 6.08694 | 49094.469 | 97.68 |
| ^3A1 | 3 | 0.2288560 | 6.22749 | 50228.081 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1941901 | 5.28418 | 42619.798 | 92.41 |
| ^1B1 | 2 | 0.2915876 | 7.93450 | 63996.090 | 91.03 |
| ^1B1 | 3 | 0.3537828 | 9.62692 | 77646.353 | 86.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1174176 | 3.19509 | 25770.174 | 99.19 |
| ^3B1 | 2 | 0.2740402 | 7.45701 | 60144.871 | 97.54 |
| ^3B1 | 3 | 0.2864185 | 7.79385 | 62861.604 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1941901 | 5.28418 | 42619.798 | 92.41 |
| ^1B2 | 2 | 0.2915876 | 7.93450 | 63996.090 | 91.03 |
| ^1B2 | 3 | 0.3537828 | 9.62692 | 77646.353 | 86.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1174176 | 3.19509 | 25770.174 | 99.19 |
| ^3B2 | 2 | 0.2740402 | 7.45701 | 60144.871 | 97.54 |
| ^3B2 | 3 | 0.2864185 | 7.79385 | 62861.604 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2322109 | 6.31878 | 50964.395 | 91.37 |
| ^1A2 | 2 | 0.2339290 | 6.36553 | 51341.491 | 92.08 |
| ^1A2 | 3 | 0.4155110 | 11.30663 | 91194.112 | 12.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2288542 | 6.22744 | 50227.697 | 97.11 |
| ^3A2 | 2 | 0.2322798 | 6.32065 | 50979.516 | 96.87 |
| ^3A2 | 3 | 0.3928595 | 10.69025 | 86222.691 | 2.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1875082241
2 ^1A1 -124.1747727041
3 ^1A1 -124.0878678339
1 ^3A1 -124.2027409784
2 ^3A1 -124.1960275392
3 ^3A1 -124.1908624216
1 ^1B1 -124.2255283129
2 ^1B1 -124.1281307591
3 ^1B1 -124.0659355803
1 ^3B1 -124.3023008457
2 ^3B1 -124.1456782003
3 ^3B1 -124.1332998558
1 ^1B2 -124.2255283129
2 ^1B2 -124.1281307591
3 ^1B2 -124.0659355803
1 ^3B2 -124.3023008457
2 ^3B2 -124.1456782003
3 ^3B2 -124.1332998558
1 ^1A2 -124.1875075304
2 ^1A2 -124.1857893547
3 ^1A2 -124.0042074504
1 ^3A2 -124.1908641740
2 ^3A2 -124.1874386340
3 ^3A2 -124.0268589087
Total SCF energy: -124.0435631634
Total RSTAR energy: -124.4197184008
Total CC3 energy: -124.4407054799
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2029942 | 5.52375 | 44552.078 | 82.73 |
| ^1A1 | 2 | 0.2046097 | 5.56771 | 44906.635 | 78.33 |
| ^1A1 | 3 | 0.3197016 | 8.69952 | 70166.390 | 86.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1988341 | 5.41055 | 43639.048 | 92.82 |
| ^3A1 | 2 | 0.2028163 | 5.51891 | 44513.032 | 92.47 |
| ^3A1 | 3 | 0.2186184 | 5.94891 | 47981.193 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1886948 | 5.13465 | 41413.727 | 88.13 |
| ^1B1 | 2 | 0.2807242 | 7.63889 | 61611.833 | 82.17 |
| ^1B1 | 3 | 0.3307568 | 9.00035 | 72592.731 | 71.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1192274 | 3.24434 | 26167.395 | 98.68 |
| ^3B1 | 2 | 0.2630060 | 7.15676 | 57723.155 | 92.91 |
| ^3B1 | 3 | 0.2734124 | 7.43993 | 60007.088 | 93.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1886948 | 5.13465 | 41413.727 | 88.13 |
| ^1B2 | 2 | 0.2807242 | 7.63889 | 61611.833 | 82.17 |
| ^1B2 | 3 | 0.3307568 | 9.00035 | 72592.731 | 71.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1192274 | 3.24434 | 26167.395 | 98.68 |
| ^3B2 | 2 | 0.2630060 | 7.15676 | 57723.155 | 92.91 |
| ^3B2 | 3 | 0.2734124 | 7.43993 | 60007.088 | 93.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2029944 | 5.52376 | 44552.132 | 80.32 |
| ^1A2 | 2 | 0.2053270 | 5.58723 | 45064.075 | 80.94 |
| ^1A2 | 3 | 0.3604997 | 9.80970 | 79120.546 | 6.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2028248 | 5.51914 | 44514.903 | 92.47 |
| ^3A2 | 2 | 0.2043330 | 5.56018 | 44845.908 | 92.08 |
| ^3A2 | 3 | 0.3150998 | 8.57430 | 69156.409 | 1.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2377112766
2 ^1A1 -124.2360957947
3 ^1A1 -124.1210038821
1 ^3A1 -124.2418713444
2 ^3A1 -124.2378891830
3 ^3A1 -124.2220870782
1 ^1B1 -124.2520106553
2 ^1B1 -124.1599813104
3 ^1B1 -124.1099486580
1 ^3B1 -124.3214780559
2 ^3B1 -124.1776994316
3 ^3B1 -124.1672930667
1 ^1B2 -124.2520106553
2 ^1B2 -124.1599813104
3 ^1B2 -124.1099486580
1 ^3B2 -124.3214780559
2 ^3B2 -124.1776994316
3 ^3B2 -124.1672930667
1 ^1A2 -124.2377110306
2 ^1A2 -124.2353784436
3 ^1A2 -124.0802057437
1 ^3A2 -124.2378806562
2 ^3A2 -124.2363724880
3 ^3A2 -124.1256056919
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57152.233 14335.639
Date and time (Linux) : Wed Jan 22 23:58:31 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 52 minutes 40 seconds
Total wall time used in DALTON: 3 hours 58 minutes 58 seconds
Date and time (Linux) : Wed Jan 22 23:58:31 2020
Host name : nazare034.cluster
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