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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 11:42:55 2020
Host name : nazare053.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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.55032385 Isotope 1
5 : 0.00000000 0.00000000 -0.94967615 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 -0.9496761465
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.391663 0.000000 1.000000 0.000000
IC 4.391663 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 115076.92 MHz ( 3.838553 cm-1)
@ Nuclear repulsion energy : 30.000000000000 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 0.20453395 0.51987341 1.73411103
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 4.31 seconds
Total CPU time used in HERMIT: 4.63 seconds
Total wall time used in HERMIT: 1.17 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
-26.390174 -7.796950 -1.794735 -0.756209 -0.336197
-0.110835
Huckel EWMO eigenvalues for symmetry : 2
-0.829526 -0.210374
Huckel EWMO eigenvalues for symmetry : 3
-0.829526 -0.210374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:42:57 2020
Host name : nazare053.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 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -122.813956616 4.47D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.979495
@ MULPOP B -0.49; F 0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.389608646 1.28D+00 -5.76D-01 5 1 1 0
Virial theorem: -V/T = 1.951830
@ MULPOP B -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.434390116 2.88D-01 -4.48D-02 5 1 1 0
Virial theorem: -V/T = 1.968233
@ MULPOP B -0.22; F 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.439158627 8.31D-02 -4.77D-03 5 1 1 0
Virial theorem: -V/T = 1.965309
@ MULPOP B -0.13; F 0.13;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.439712017 1.77D-02 -5.53D-04 5 1 1 0
Virial theorem: -V/T = 1.965947
@ MULPOP B -0.11; F 0.11;
-----------------------------------------------------------------------------
@ 6 -123.439768156 3.59D-03 -5.61D-05 5 1 1 0
Virial theorem: -V/T = 1.965890
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 7 -123.439770627 5.74D-04 -2.47D-06 5 1 1 0
Virial theorem: -V/T = 1.965909
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 8 -123.439770679 7.67D-05 -5.13D-08 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 9 -123.439770679 9.32D-06 -7.47D-10 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 10 -123.439770679 1.09D-06 -8.38D-12 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 11 -123.439770679 3.33D-07 -9.66D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.439770679340 3.33D-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 -26.46097120 -7.65108581 -1.94654937 -1.00335949 -0.35541338
0.10178412 0.16905156 0.35114580 0.37771496 0.46221448
0.57229056 0.64381479 0.94643192 1.04263795 1.20178477
1.22278195 1.31785153 1.40366032 1.61480617 2.03976836
2.10112027 2.41479708 2.44509052 2.74487240 2.84925486
2 B1 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669
0.82845313 1.22979728 1.25527690 1.46231714 1.61975653
2.12638174 2.62086542 3.32311005 3.35079033 3.86820828
3.94581362 4.04680823 4.66550884 5.12815234 5.20775377
5.88041369
3 B2 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669
0.82845313 1.22979728 1.25527690 1.46231714 1.61975653
2.12638174 2.62086542 3.32311005 3.35079033 3.86820828
3.94581362 4.04680823 4.66550884 5.12815234 5.20775377
5.88041369
4 A2 0.37771496 1.04263795 1.20178477 2.10112027 2.41479708
3.42150261 3.71707506 4.04032790 5.05041295 5.59410167
6.86421805 11.79176923 12.56883555 15.03819053 16.16632199
31.53465149
E(LUMO) : 0.10178412 au (symmetry 1)
- E(HOMO) : -0.35541338 au (symmetry 1)
------------------------------------------
gap : 0.45719750 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.487 0.930
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.439770679340
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -153.439770679340
@ Final gradient norm: 0.000000332931
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.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 0.0002 0.9936 -0.0589 0.0266 0.0005 -0.1133 0.0977
2 B :s 0.0009 0.0155 0.5886 -0.5393 -0.6567 -0.6390 0.6877
3 B :s -0.0044 -0.0485 -0.1747 -0.0356 0.1198 -3.5952 3.5683
4 B :s 0.0004 -0.0005 -0.3517 0.3699 -0.1065 3.2526 -6.3185
5 B :s -0.0003 -0.0050 -0.1713 0.1851 -0.3753 6.1510 -6.0872
6 B :pz 0.0009 0.1089 0.7321 -0.8039 0.6822 0.2156 -0.1821
7 B :pz -0.0032 -0.0913 -0.2557 0.1088 -0.0595 0.2392 0.2246
8 B :pz -0.0004 -0.0497 -0.3606 0.3862 -0.1488 -2.1440 -3.0894
9 B :pz -0.0002 -0.0278 -0.1849 0.2091 -0.1003 1.0327 1.5063
10 B :dxx 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499
11 B :dyy 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499
12 B :dzz -0.0001 0.0053 0.0238 -0.0320 0.0046 0.1336 -0.1572
13 B :dxx 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021
14 B :dyy 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021
15 B :dzz 0.0002 -0.0181 0.0058 -0.0215 0.0550 -1.1101 1.2606
16 B :dxx -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230
17 B :dyy -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230
18 B :dzz 0.0000 0.0000 0.0050 -0.0115 0.0497 -1.1945 1.3224
19 B :fxxz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304
20 B :fyyz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304
21 B :fzzz 0.0001 0.0047 0.0145 -0.0121 0.0050 0.0136 0.0305
22 B :fxxz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557
23 B :fyyz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557
24 B :fzzz 0.0001 -0.0016 0.0064 -0.0082 0.0083 0.1944 0.2683
25 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563
26 B :g500 0.0000 0.0001 -0.0004 0.0015 -0.0034 0.0957 -0.1126
27 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048
28 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563
29 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048
30 B :g500 -0.0000 0.0010 0.0015 -0.0027 -0.0012 0.0447 -0.0467
31 F :s 1.0019 -0.0029 -0.0098 -0.0024 0.0006 0.0068 0.0032
32 F :s 0.0109 0.0362 0.9462 0.2018 0.1554 -0.0742 -0.0755
33 F :s 0.0007 0.0049 0.0031 0.0001 0.0151 -0.1052 -0.1228
34 F :s 0.0004 0.0023 -0.0407 0.1921 -0.0063 -0.0043 -0.0035
35 F :s -0.0056 -0.0012 -0.1221 0.1678 -0.1389 1.0057 1.8512
36 F :pz -0.0066 -0.0344 -0.2573 1.0166 -0.0565 -0.1186 -0.0184
37 F :pz 0.0031 0.0149 0.0314 -0.0035 0.0070 0.0341 0.0336
38 F :pz -0.0015 -0.0453 -0.0898 -0.1431 -0.0068 -0.2037 -0.2346
39 F :pz 0.0017 0.0045 0.0421 -0.0996 0.0601 -0.2530 -0.5547
45 F :dzz -0.0001 0.0060 0.0061 -0.0104 0.0068 -0.0121 -0.0111
46 F :dxx 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088
47 F :dyy 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088
48 F :dzz 0.0009 0.0115 0.0393 0.0037 0.0185 -0.0408 -0.0211
52 F :fxxz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092
53 F :fyyz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092
Orbital 8 9 10 11 12 13 14
1 B :s 0.0927 -0.0000 -0.2124 0.2101 -0.1577 0.3138 -0.0000
2 B :s 0.1916 -0.0000 -0.7333 0.5240 -0.7691 1.8296 -0.0000
3 B :s 1.3221 0.0000 -7.7768 8.4895 -6.3386 8.2655 -0.0000
4 B :s -17.6787 0.0000 0.4520 -23.2940 -10.3281 -33.9319 0.0000
5 B :s -2.9540 0.0000 7.3094 -7.3757 0.4559 -4.8693 -0.0000
6 B :pz 0.0254 -0.0000 -0.1222 0.6304 -0.2098 -0.2413 0.0000
7 B :pz -4.3690 0.0000 -0.8459 -0.1939 -6.6783 -6.2009 -0.0000
8 B :pz 1.8550 0.0000 -7.9508 -8.5476 8.2290 7.2930 -0.0000
9 B :pz -0.3093 -0.0000 1.1537 1.1294 0.4127 -0.6400 0.0000
10 B :dxx -0.1250 -0.1342 0.2900 -0.3747 0.1058 -0.4491 0.3086
11 B :dyy -0.1250 0.1342 0.2900 -0.3747 0.1058 -0.4491 -0.3086
12 B :dzz -0.1878 0.0000 0.2118 -0.3417 0.3133 -0.2717 -0.0000
13 B :dxx 1.4408 0.7582 -1.9802 3.4504 -0.1968 3.6089 -2.1779
14 B :dyy 1.4408 -0.7582 -1.9802 3.4504 -0.1968 3.6089 2.1779
15 B :dzz -0.0159 -0.0000 -2.5366 2.8125 -2.9227 1.2719 0.0000
16 B :dxx 1.5548 -0.6622 -1.5657 2.5706 -0.0479 2.2742 0.5313
17 B :dyy 1.5548 0.6622 -1.5657 2.5706 -0.0479 2.2742 -0.5313
18 B :dzz 0.1815 0.0000 -2.7608 2.2467 1.7617 1.2909 0.0000
19 B :fxxz 0.0310 -0.0014 0.0598 0.0776 0.0293 -0.0370 0.0102
20 B :fyyz 0.0310 0.0014 0.0598 0.0776 0.0293 -0.0370 -0.0102
21 B :fzzz -0.0308 -0.0000 0.0238 0.0751 0.0201 -0.0930 0.0000
22 B :fxxz -0.8110 -0.0246 0.3257 0.4977 -1.5142 -1.8471 -0.2292
23 B :fyyz -0.8110 0.0246 0.3257 0.4977 -1.5142 -1.8471 0.2292
24 B :fzzz -1.0223 -0.0000 0.2241 0.5025 -1.4019 -2.1281 0.0000
25 B :g500 -0.0557 -0.0634 0.0854 -0.1392 0.0019 -0.1549 0.1661
26 B :g500 -0.1114 -0.0000 0.1707 -0.2784 0.0037 -0.3098 0.0000
27 B :g500 -0.0530 -0.0668 0.1835 -0.2390 0.1635 -0.1746 0.1499
28 B :g500 -0.0557 0.0634 0.0854 -0.1392 0.0019 -0.1549 -0.1661
29 B :g500 -0.0530 0.0668 0.1835 -0.2390 0.1635 -0.1746 -0.1499
30 B :g500 -0.0131 0.0000 0.0890 -0.0978 0.1853 -0.0425 -0.0000
31 F :s 0.0281 0.0000 0.0478 0.0249 -0.0105 0.0299 -0.0000
32 F :s 0.0725 -0.0000 0.4170 0.2654 0.0085 0.2080 0.0000
33 F :s -0.4679 0.0000 -0.6618 -0.4627 -0.1140 -0.3929 0.0000
34 F :s 0.7178 -0.0000 0.0949 -0.2821 1.0250 -0.3594 0.0000
35 F :s 16.7798 -0.0000 14.2809 10.3977 14.1127 22.7108 -0.0000
36 F :pz 0.1820 -0.0000 0.1877 -0.0554 0.1125 -0.2251 0.0000
37 F :pz 0.0191 -0.0000 0.1338 0.0941 -0.0185 -0.0861 0.0000
38 F :pz -1.4510 0.0000 -1.3998 -0.8458 -1.3566 -0.9105 -0.0000
39 F :pz -3.5498 0.0000 -1.9287 -2.0878 -8.6373 -4.0168 -0.0000
40 F :dxx -0.0127 -0.0012 -0.0181 -0.0108 -0.0006 -0.0130 -0.0068
41 F :dyy -0.0127 0.0012 -0.0181 -0.0108 -0.0006 -0.0130 0.0068
42 F :dzz -0.0061 0.0000 -0.0112 -0.0031 0.0126 -0.0038 0.0000
43 F :dxx -0.0289 -0.0039 -0.0433 -0.0351 0.0078 -0.0296 -0.0062
44 F :dyy -0.0289 0.0039 -0.0433 -0.0351 0.0078 -0.0296 0.0062
45 F :dzz -0.0421 0.0000 -0.0643 -0.0320 -0.0583 -0.0189 -0.0000
46 F :dxx -0.4547 -0.0018 -0.6379 -0.4803 -0.0907 -0.5395 0.0067
47 F :dyy -0.4547 0.0018 -0.6379 -0.4803 -0.0907 -0.5395 -0.0067
48 F :dzz -0.2334 -0.0000 -0.4376 -0.2150 0.5841 -0.4740 0.0000
52 F :fxxz 0.0548 -0.0034 0.0784 0.0453 0.0081 0.0371 -0.0022
53 F :fyyz 0.0548 0.0034 0.0784 0.0453 0.0081 0.0371 0.0022
54 F :fzzz 0.0334 -0.0000 0.0595 0.0038 -0.0469 0.0299 0.0000
56 F :g500 -0.0127 0.0000 -0.0151 -0.0090 -0.0066 -0.0124 -0.0000
57 F :g500 -0.0041 -0.0003 -0.0106 -0.0073 0.0066 -0.0023 -0.0022
59 F :g500 -0.0041 0.0003 -0.0106 -0.0073 0.0066 -0.0023 0.0022
Orbital 15
10 B :dxx -0.1773
11 B :dyy 0.1773
13 B :dxx 1.0648
14 B :dyy -1.0648
16 B :dxx -0.2378
17 B :dyy 0.2378
19 B :fxxz 0.0179
20 B :fyyz -0.0179
22 B :fxxz -0.5460
23 B :fyyz 0.5460
25 B :g500 -0.0828
27 B :g500 -0.1336
28 B :g500 0.0828
29 B :g500 0.1336
46 F :dxx 0.1689
47 F :dyy -0.1689
52 F :fxxz -0.0344
53 F :fyyz 0.0344
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000
2 B :px 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000
3 B :px 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000
4 B :px 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000
5 B :dxz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000
6 B :dxz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000
7 B :dxz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000
8 B :fxxx -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263
9 B :fxyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788
10 B :fxzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000
11 B :fxxx -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178
12 B :fxyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535
13 B :fxzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000
14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051
15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152
16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000
17 F :px -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000
18 F :px -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000
19 F :px 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000
20 F :px 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000
21 F :dxz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000
22 F :dxz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000
23 F :dxz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 -0.0000
27 F :fxxx -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017
28 F :fxyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050
29 F :fxzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000
32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000
Orbital 8 9 10 11
1 B :px 0.2166 0.8988 0.4974 0.3086
2 B :px -1.3316 -3.8049 1.6860 1.7615
3 B :px -4.0395 7.8183 4.4128 5.8878
4 B :px 0.0907 -1.1861 -0.3912 -0.2610
5 B :dxz -1.0516 0.1625 -0.4059 0.0987
6 B :dxz 3.2926 -3.5212 6.0504 2.9742
7 B :dxz -1.9308 -0.6919 0.6574 0.8025
8 B :fxxx 0.0583 -0.0495 -0.0362 -0.1278
9 B :fxyy 0.0583 -0.0495 -0.0362 -0.1278
10 B :fxzz -0.1836 -0.2109 0.1273 0.1937
11 B :fxxx 0.4033 -1.2704 -0.5801 -0.6012
12 B :fxyy 0.4033 -1.2704 -0.5801 -0.6012
13 B :fxzz -0.5876 -2.3782 1.2631 -0.3026
14 B :g500 -0.3591 0.1657 -0.3269 -0.1948
15 B :g500 -0.3591 0.1657 -0.3269 -0.1948
16 B :g500 -0.4744 0.0670 -0.1964 -0.1286
17 F :px -0.3162 0.2260 -0.4890 -0.4792
18 F :px -0.1910 -0.9653 1.6590 -1.2623
19 F :px 2.1669 5.1795 -8.4639 3.8069
20 F :px 3.2497 2.6891 -2.9398 -3.9821
21 F :dxz -0.0197 -0.0222 0.0055 0.0443
22 F :dxz 0.0480 -0.0024 -0.0572 -0.0208
23 F :dxz -1.1131 -0.8972 0.6400 2.0416
24 F :fxxx 0.0017 -0.0078 0.0118 -0.0221
25 F :fxyy 0.0017 -0.0078 0.0118 -0.0221
26 F :fxzz -0.0021 -0.0045 0.0139 -0.0133
27 F :fxxx -0.0602 -0.3788 0.6451 -0.5344
28 F :fxyy -0.0602 -0.3788 0.6451 -0.5344
29 F :fxzz 0.0336 -0.3139 0.5721 -0.7546
30 F :g500 -0.0103 -0.0076 0.0145 0.0076
31 F :g500 -0.0103 -0.0076 0.0145 0.0076
32 F :g500 -0.0194 -0.0105 0.0153 0.0290
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000
2 B :py 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000
3 B :py 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000
4 B :py 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000
5 B :dyz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000
6 B :dyz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000
7 B :dyz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000
8 B :fxxy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788
9 B :fyyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263
10 B :fyzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000
11 B :fxxy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535
12 B :fyyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178
13 B :fyzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000
14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152
15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051
16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000
17 F :py -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000
18 F :py -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000
19 F :py 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000
20 F :py 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000
21 F :dyz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000
22 F :dyz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000
23 F :dyz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 0.0000
27 F :fxxy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050
28 F :fyyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017
29 F :fyzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000
32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000
Orbital 8 9 10 11
1 B :py 0.2166 0.8988 0.4974 0.3086
2 B :py -1.3316 -3.8049 1.6860 1.7615
3 B :py -4.0395 7.8183 4.4128 5.8878
4 B :py 0.0907 -1.1861 -0.3912 -0.2610
5 B :dyz -1.0516 0.1625 -0.4059 0.0987
6 B :dyz 3.2926 -3.5212 6.0504 2.9742
7 B :dyz -1.9308 -0.6919 0.6574 0.8025
8 B :fxxy 0.0583 -0.0495 -0.0362 -0.1278
9 B :fyyy 0.0583 -0.0495 -0.0362 -0.1278
10 B :fyzz -0.1836 -0.2109 0.1273 0.1937
11 B :fxxy 0.4033 -1.2704 -0.5801 -0.6012
12 B :fyyy 0.4033 -1.2704 -0.5801 -0.6012
13 B :fyzz -0.5876 -2.3782 1.2631 -0.3026
14 B :g500 -0.3591 0.1657 -0.3269 -0.1948
15 B :g500 -0.3591 0.1657 -0.3269 -0.1948
16 B :g500 -0.4744 0.0670 -0.1964 -0.1286
17 F :py -0.3162 0.2260 -0.4890 -0.4792
18 F :py -0.1910 -0.9653 1.6590 -1.2623
19 F :py 2.1669 5.1795 -8.4639 3.8069
20 F :py 3.2497 2.6891 -2.9398 -3.9821
21 F :dyz -0.0197 -0.0222 0.0055 0.0443
22 F :dyz 0.0480 -0.0024 -0.0572 -0.0208
23 F :dyz -1.1131 -0.8972 0.6400 2.0416
24 F :fxxy 0.0017 -0.0078 0.0118 -0.0221
25 F :fyyy 0.0017 -0.0078 0.0118 -0.0221
26 F :fyzz -0.0021 -0.0045 0.0139 -0.0133
27 F :fxxy -0.0602 -0.3788 0.6451 -0.5344
28 F :fyyy -0.0602 -0.3788 0.6451 -0.5344
29 F :fyzz 0.0336 -0.3139 0.5721 -0.7546
30 F :g500 -0.0103 -0.0076 0.0145 0.0076
31 F :g500 -0.0103 -0.0076 0.0145 0.0076
32 F :g500 -0.0194 -0.0105 0.0153 0.0290
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2685 -0.6172 -0.3545 -0.3310 1.5805 0.0000 -0.2471
2 B :dxy -1.5165 4.3558 2.1296 3.0056 -6.4638 -0.0000 0.0479
3 B :dxy 1.3244 -1.0625 -0.4755 -0.2739 0.8220 0.0000 -0.0479
4 B :fxyz 0.0029 -0.0204 0.0358 0.2114 0.1623 -0.0000 0.2485
5 B :fxyz 0.0491 0.4583 -1.0919 1.0658 0.2391 0.0000 -0.7922
6 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 -0.2888 0.0479
7 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 0.2888 0.0479
8 B :g500 0.1336 -0.2999 -0.2672 0.0017 0.7806 0.0000 -0.9058
9 F :dxy 0.0024 0.0136 -0.0085 -0.0057 0.0070 0.0000 0.0248
10 F :dxy 0.0077 0.0124 0.0078 -0.1268 0.0073 0.0000 -0.0514
11 F :dxy 0.0036 -0.0134 0.3379 -2.1515 -0.6400 -0.0000 1.2364
12 F :fxyz -0.0019 -0.0025 0.0099 -0.0169 -0.0149 -0.0000 0.0280
13 F :fxyz 0.0067 0.0044 -0.0687 0.1889 0.0681 0.0000 -0.3804
14 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 0.0010 0.0232
15 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 -0.0010 0.0232
16 F :g500 0.0006 0.0043 -0.0065 0.0075 0.0029 0.0000 0.0285
Orbital 8 9 10
1 B :dxy 0.0191 0.1871 0.2737
2 B :dxy 1.6939 5.3583 1.1585
3 B :dxy -0.0832 -0.5089 -0.0444
4 B :fxyz 1.3159 -0.3526 0.2515
5 B :fxyz 0.3784 -0.0815 0.5076
6 B :g500 -0.1995 -0.6901 -0.0629
7 B :g500 -0.1995 -0.6901 -0.0629
8 B :g500 0.6700 -0.8172 -0.0045
9 F :dxy 0.0235 0.0054 0.2106
10 F :dxy 0.1419 -0.0318 -0.0171
11 F :dxy -1.9631 0.4631 -1.6240
12 F :fxyz -0.0174 0.0146 -0.0641
13 F :fxyz 0.2478 -0.3112 0.8956
14 F :g500 0.0109 0.0027 0.1321
15 F :g500 0.0109 0.0027 0.1321
16 F :g500 -0.0435 0.0127 0.1266
Total CPU time used in SIRIUS : 2.59 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4610
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6511
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 : -123.7736443514356779
Iter. 1: Coupled cluster CC2 energy : -123.7736062226862259
Iter. 2: Coupled cluster CC2 energy : -123.7753062940113153
Iter. 3: Coupled cluster CC2 energy : -123.7755022763837616
Iter. 4: Coupled cluster CC2 energy : -123.7754484331330218
Iter. 5: Coupled cluster CC2 energy : -123.7754457776302672
Iter. 6: Coupled cluster CC2 energy : -123.7754483056281742
Iter. 7: Coupled cluster CC2 energy : -123.7754481580669221
Iter. 8: Coupled cluster CC2 energy : -123.7754481084897407
Iter. 9: Coupled cluster CC2 energy : -123.7754481230430486
Iter. 10: Coupled cluster CC2 energy : -123.7754481273832994
CC2 energy converged to within 0.10D-07 is -123.775448127383
Final 2-norm of the CC vector function: 1.77582844D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total MP2 energy: -123.7736443514
Total CC2 energy: -123.7754481274
+--------------------------------------------+
! 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.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2773418118 7.5468545980
2 0.3391125186 9.2277210342
3 0.4841356036 13.1739999201
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.498106315596516
@@ 1 2 -123.436335608778293
@@ 1 3 -123.291312523753518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3487 %
Double Excitation Contribution : 2.6513 %
||T1||/||T2|| : 6.0595
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 | | 0.968913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.080894 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.050339 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.046781 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6580 %
Double Excitation Contribution : 2.3420 %
||T1||/||T2|| : 6.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062032 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.082466 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037984 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3336 %
Double Excitation Contribution : 2.6664 %
||T1||/||T2|| : 6.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.976558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.044488 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.069203 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034078 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.038459 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.045317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032658
--------------------------
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.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2535900163 6.9005353645
2 0.3042206246 8.2782643006
3 0.4469553548 12.1622738847
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.521858111115463
@@ 1 2 -123.471227502782384
@@ 1 3 -123.328492772563393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.0882 % / 0.4287 %
||T1||/||T2|| : 13.8728
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 | | 0.953697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026868 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.023683 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019075 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014837 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5808 %
Double Excitation Contribution (+/-): 0.0501 % / 0.3692 %
||T1||/||T2|| : 15.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031390 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016829 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015518 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022976 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.012957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199580
Printed all double excitations greater than 0.012950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4345 %
Double Excitation Contribution (+/-): 0.0835 % / 0.4820 %
||T1||/||T2|| : 13.2604
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 | | -0.207559 |
| 1 1 | 3 3 | 113 | | 0.954060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015117 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.037817 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.021572 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015040
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716339493 7.3915357597
2 0.4167698203 11.3408837068
3 0.5456966713 14.8491617840
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.503814178051030
@@ 2 2 -123.358678307099865
@@ 2 3 -123.229751456115153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6708 %
Double Excitation Contribution : 3.3292 %
||T1||/||T2|| : 5.3886
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 | | 0.968782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084846 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074639 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.060509 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041908 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.041792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6182 %
Double Excitation Contribution : 2.3818 %
||T1||/||T2|| : 6.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.960091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.057042 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.039541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3593 %
Double Excitation Contribution : 3.6407 %
||T1||/||T2|| : 5.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.968967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069453 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.069254 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.056160 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.049490 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051984 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.043267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038161
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2080038042 5.6600714338
2 0.3555221101 9.6742487331
3 0.5420390358 14.7496324600
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.567444323162263
@@ 2 2 -123.419926017282705
@@ 2 3 -123.233409091581564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6612 %
Double Excitation Contribution (+/-): 0.0528 % / 0.2860 %
||T1||/||T2|| : 17.1522
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 | | 0.831288 |
| 2 1 | 2 3 | 64 | | -0.531389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018927 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019261 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.012020 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0740 % / 0.4751 %
||T1||/||T2|| : 13.4581
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 | | 0.535497 |
| 2 1 | 2 3 | 64 | | 0.810508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017066 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019995 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025818 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019670 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4203 %
Double Excitation Contribution (+/-): 0.0789 % / 0.5008 %
||T1||/||T2|| : 13.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.977817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.026890 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.028690 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018842 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016284 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016743 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015228
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716339493 7.3915357597
2 0.4167698203 11.3408837068
3 0.5456966713 14.8491617840
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.503814178051030
@@ 3 2 -123.358678307099950
@@ 3 3 -123.229751456115267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6708 %
Double Excitation Contribution : 3.3292 %
||T1||/||T2|| : 5.3886
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 | | 0.968782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084846 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074639 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.060509 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041908 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.041792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6182 %
Double Excitation Contribution : 2.3818 %
||T1||/||T2|| : 6.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.960091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.057042 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.039541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3593 %
Double Excitation Contribution : 3.6407 %
||T1||/||T2|| : 5.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.968967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069453 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.069254 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.056160 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.049490 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051984 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.043267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038161
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2080038042 5.6600714338
2 0.3555221101 9.6742487331
3 0.5420390358 14.7496324600
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.567444323162263
@@ 3 2 -123.419926017282776
@@ 3 3 -123.233409091581649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6612 %
Double Excitation Contribution (+/-): 0.0528 % / 0.2860 %
||T1||/||T2|| : 17.1522
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 | | 0.831288 |
| 3 1 | 2 3 | 64 | | -0.531389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018927 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019261 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.012020 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0740 % / 0.4751 %
||T1||/||T2|| : 13.4581
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 | | 0.535497 |
| 3 1 | 2 3 | 64 | | 0.810508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017066 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019995 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025818 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019670 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4203 %
Double Excitation Contribution (+/-): 0.0789 % / 0.5008 %
||T1||/||T2|| : 13.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.977817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.026890 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.028690 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018842 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016284 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016743 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015228
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4763533613 12.9622343350
2 0.7866955597 21.4070751313
3 0.7871016063 21.4181242218
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.299094766049734
@@ 4 2 -122.988752567683392
@@ 4 3 -122.988346521063974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1509 %
Double Excitation Contribution : 3.8491 %
||T1||/||T2|| : 4.9980
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 | | 0.977611 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078604 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.047802 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.047803 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.047165 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.070588 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.052444 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.063183 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9148 %
Double Excitation Contribution : 5.0852 %
||T1||/||T2|| : 4.3203
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 | | 0.609920 |
| 2 3 | 2 1 | 81 | | -0.276363 |
| 3 2 | 1 1 | 49 | | 0.609833 |
| 3 2 | 2 1 | 50 | | -0.276318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.076177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8785 %
Double Excitation Contribution : 4.1215 %
||T1||/||T2|| : 4.8232
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 | | 0.606964 |
| 2 3 | 2 1 | 81 | | -0.286701 |
| 3 2 | 1 1 | 49 | | -0.606968 |
| 3 2 | 2 1 | 50 | | 0.286700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.024252 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.024251 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.009071 |
| 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009213 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016222 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015465 |
| 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008302 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009071 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009213 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016221 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.015464 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008302 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016222 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.015465 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009071 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008302 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009213 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016221 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015464 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.009071 |
| 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008302 |
| 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009213 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010354 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009228 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.029268 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009468 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.029979 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.014983 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.011339 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.009406 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008490 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010354 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009228 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.029269 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009468 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.029979 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.014983 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.009468 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.017895 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014454 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.018825 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.010130 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.017063 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.013203 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.013527 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.029591 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.025607 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.033667 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026032 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.014098 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.014289 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.009804 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.014384 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.011351 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.011713 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.017894 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014454 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.018825 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.010130 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.017063 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.013204 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.013526 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.029590 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.023964 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030534 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022706 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013426 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.011985 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.009468 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.029591 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.023964 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030534 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022705 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.013426 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.011986 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.011447 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.014384 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010306 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.010535 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.029590 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.025607 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033666 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026032 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014098 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.014289 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.011339 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.009406 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008490 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.011447 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.014384 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010306 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.010535 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.009804 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.014384 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.011351 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.011713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.008121
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4631686221 12.6034593307
2 0.7729089090 21.0319212826
3 0.7857150929 21.3803952723
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.312279505257209
@@ 4 2 -123.002539218363836
@@ 4 3 -122.989733034488523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.0609 % / 0.4027 %
||T1||/||T2|| : 14.6532
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 | | 0.991155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.025914 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.023572 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018796 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017280 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.3826 % / 0.9481 %
||T1||/||T2|| : 8.6110
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 | | -0.591670 |
| 2 3 | 2 1 | 81 | | 0.318573 |
| 3 2 | 1 1 | 49 | | -0.591699 |
| 3 2 | 2 1 | 50 | | 0.318571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.011970 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.011935 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005555 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006745 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008298 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.004686 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.008028 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008301 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.004687 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.008030 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005552 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006743 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004965 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.011340 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013594 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005827 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.011898 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.014145 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005761 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.007173 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.006363 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005752 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007500 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.004845 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (+) 38133 | -0.004708 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.004803 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004962 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.011346 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013602 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005824 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.011891 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.014136 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005761 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.007173 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007795 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008507 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006153 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006892 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.008324 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.008969 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.004818 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.007476 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008171 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.006180 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.006319 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.005845 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006490 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013775 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012070 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016004 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012719 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006866 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006944 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.005138 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006909 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006256 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006323 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007794 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008506 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006154 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006894 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.008326 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.008971 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.004818 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007474 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008169 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.006177 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.006316 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.005844 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006490 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012053 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010621 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014173 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010728 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006393 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005733 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012054 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005303 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010619 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012001 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014170 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010205 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010730 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.006839 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006396 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005459 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005733 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006872 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005296 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.005593 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013774 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012073 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016008 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012716 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.006863 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006945 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.006359 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005750 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007498 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.004843 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (+) 45170 | 0.004706 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.004803 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005459 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005305 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006872 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005296 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.005594 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012005 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.005139 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006909 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006257 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006323 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010204 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.006836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.004614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3106 %
Double Excitation Contribution (+/-): 0.4246 % / 1.2649 %
||T1||/||T2|| : 7.6283
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 | | 0.614112 |
| 2 3 | 2 1 | 81 | | -0.290933 |
| 3 2 | 1 1 | 49 | | -0.614154 |
| 3 2 | 2 1 | 50 | | 0.290949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.038759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025996
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 : -123.7754481273832994
Iter. 1: Coupled cluster CCSD energy : -123.7781814658405750
Iter. 2: Coupled cluster CCSD energy : -123.7836347028963786
Iter. 3: Coupled cluster CCSD energy : -123.7832804569908802
Iter. 4: Coupled cluster CCSD energy : -123.7831406535627963
Iter. 5: Coupled cluster CCSD energy : -123.7831556632513070
Iter. 6: Coupled cluster CCSD energy : -123.7831531680293864
Iter. 7: Coupled cluster CCSD energy : -123.7831531702771741
CCSD energy converged to within 0.10D-07 is -123.783153170277
Final 2-norm of the CC vector function: 2.41379842D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.7754481274
Total CCSD energy: -123.7831531703
+--------------------------------------------+
! 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 0.2765774475 7.5260551876
2 0.3363169243 9.1516490438
3 0.4818936783 13.1129940295
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.506575722781591
@@ 1 2 -123.446836245965429
@@ 1 3 -123.301259491943696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7935 %
Double Excitation Contribution : 4.2065 %
||T1||/||T2|| : 4.7721
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 | | 0.961838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.089496 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068143 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072981 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.067637 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043787 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6319 %
Double Excitation Contribution : 4.3681 %
||T1||/||T2|| : 4.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.961889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085458 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104375 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057721 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.072057 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1934 %
Double Excitation Contribution : 4.8066 %
||T1||/||T2|| : 4.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.965226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.053248 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.098383 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048104 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050539 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063870 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.046376 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.046376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
--------------------------
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 0.2546781839 6.9301459133
2 0.3051267628 8.3029215765
3 0.4469365011 12.1617608501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.528474986327609
@@ 1 2 -123.478026407432083
@@ 1 3 -123.336216669131431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2003 %
Double Excitation Contribution (+/-): 0.0926 % / 0.7071 %
||T1||/||T2|| : 11.1376
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 | | 0.955397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.034525 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028945 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023858 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020517 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2691 %
Double Excitation Contribution (+/-): 0.0480 % / 0.6829 %
||T1||/||T2|| : 11.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041442 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026243 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022831 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029598 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0631 %
Double Excitation Contribution (+/-): 0.0846 % / 0.8523 %
||T1||/||T2|| : 10.2826
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 | | -0.201431 |
| 1 1 | 3 3 | 113 | | 0.953712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.049283 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.031178 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021667 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020722 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019359
*******************************************************************************
--------------------------
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 0.2693720777 7.3299871014
2 0.4161871312 11.3250279292
3 0.5393036728 14.6751994472
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.513781092587564
@@ 2 2 -123.366966039117017
@@ 2 3 -123.243849497449716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5636 %
Double Excitation Contribution : 5.4364 %
||T1||/||T2|| : 4.1707
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 | | 0.957106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101403 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096156 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079015 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060673 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058286 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0443 %
Double Excitation Contribution : 3.9557 %
||T1||/||T2|| : 4.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.951289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061237 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055608 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.042024 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.043315 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.040676 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2756 %
Double Excitation Contribution : 8.7244 %
||T1||/||T2|| : 3.2345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.939351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125047 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.067666 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.086568 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059675 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.069567 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060401 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.132780 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.065852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059074
*******************************************************************************
--------------------------
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 0.2093692172 5.6972262103
2 0.3549386420 9.6583717573
3 0.5396348703 14.6842117893
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.573783953101383
@@ 2 2 -123.428214528318222
@@ 2 3 -123.243518299961593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.0539 % / 0.5383 %
||T1||/||T2|| : 12.9556
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 | | 0.833522 |
| 2 1 | 2 3 | 64 | | -0.525725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.027157 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027358 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019166 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020750 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016325 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.017834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0289 %
Double Excitation Contribution (+/-): 0.0761 % / 0.8950 %
||T1||/||T2|| : 10.0981
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 | | 0.526178 |
| 2 1 | 2 3 | 64 | | 0.813937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025688 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020050 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020843 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.040074 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028921 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026615 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8192 %
Double Excitation Contribution (+/-): 0.0793 % / 1.1015 %
||T1||/||T2|| : 9.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.975679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.036986 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.042802 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028145 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.025799 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025483 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025539 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021733
*******************************************************************************
--------------------------
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 0.2693720777 7.3299871014
2 0.4161871312 11.3250279292
3 0.5393036728 14.6751994471
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.513781092587564
@@ 3 2 -123.366966039117031
@@ 3 3 -123.243849497449816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5636 %
Double Excitation Contribution : 5.4364 %
||T1||/||T2|| : 4.1707
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 | | 0.957106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101403 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096156 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079015 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060673 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058286 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0443 %
Double Excitation Contribution : 3.9557 %
||T1||/||T2|| : 4.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.951289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061237 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055608 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.042024 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.043315 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.040676 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2756 %
Double Excitation Contribution : 8.7244 %
||T1||/||T2|| : 3.2345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.939351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125047 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.067666 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.086568 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059675 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.069567 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060401 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.132780 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.065852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191077
Printed all double excitations greater than 0.059074
*******************************************************************************
--------------------------
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 0.2093692172 5.6972262103
2 0.3549386420 9.6583717573
3 0.5396348703 14.6842117892
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.573783953101369
@@ 3 2 -123.428214528318236
@@ 3 3 -123.243518299961693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.0539 % / 0.5383 %
||T1||/||T2|| : 12.9556
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 | | 0.833522 |
| 3 1 | 2 3 | 64 | | -0.525725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.027157 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027358 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019166 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020750 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016325 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.017834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0289 %
Double Excitation Contribution (+/-): 0.0761 % / 0.8950 %
||T1||/||T2|| : 10.0981
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 | | 0.526178 |
| 3 1 | 2 3 | 64 | | 0.813937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025688 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020050 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020843 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.040074 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028921 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026615 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8192 %
Double Excitation Contribution (+/-): 0.0793 % / 1.1015 %
||T1||/||T2|| : 9.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.975679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.036986 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.042802 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028145 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.025799 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025483 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025539 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021733
*******************************************************************************
--------------------------
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 0.4641019297 12.6288559224
2 0.6290198542 17.1165009287
3 0.7149580086 19.4549970652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.319051240550166
@@ 4 2 -123.154133316062271
@@ 4 3 -123.068195161707649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0681 %
Double Excitation Contribution : 12.9319 %
||T1||/||T2|| : 2.5948
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 | | 0.928924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.159274 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.152036 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.152036 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.134011 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.086102 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.073009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.186621
Printed all double excitations greater than 0.071922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6276 %
Double Excitation Contribution : 88.3724 %
||T1||/||T2|| : 0.3627
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 | | -0.108500 |
| 3 2 | 1 1 | 49 | | -0.108500 |
| 4 1 | 1 3 | 33 | | 0.282183 |
| 4 1 | 3 3 | 35 | | -0.075514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.564007 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.465205 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.465205 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.229866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.068198
Printed all double excitations greater than 0.188013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0520 %
Double Excitation Contribution : 94.9480 %
||T1||/||T2|| : 0.2307
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 | | -0.156545 |
| 3 2 | 1 1 | 49 | | 0.156545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.638530 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.638530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.044953
Printed all double excitations greater than 0.194883
*******************************************************************************
--------------------------
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 0.4611041029 12.5472809040
2 0.5966093951 16.2345674739
3 0.7198823022 19.5889939116
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.322049067408045
@@ 4 2 -123.186543775155485
@@ 4 3 -123.063270868059533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0079 %
Double Excitation Contribution (+/-): 0.0659 % / 0.9262 %
||T1||/||T2|| : 9.9899
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 | | 0.988735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.039791 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.037139 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030996 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027206 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020836 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7672 %
Double Excitation Contribution (+/-): 0.2934 % / 90.9395 %
||T1||/||T2|| : 0.3100
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 | | -0.176771 |
| 2 3 | 2 1 | 81 | | 0.104469 |
| 3 2 | 1 1 | 49 | | 0.176771 |
| 3 2 | 2 1 | 50 | | -0.104469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.554971 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477700 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477700 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.297022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.059219
Printed all double excitations greater than 0.191032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4123 %
Double Excitation Contribution (+/-): 0.2829 % / 71.3048 %
||T1||/||T2|| : 0.6300
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 | | -0.351095 |
| 3 2 | 1 1 | 49 | | -0.351095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.550882 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.550882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.106606
Printed all double excitations greater than 0.169219
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 : -123.7831531702771741
Iter. 1: Coupled cluster CC3 energy : -123.7922284764575807
Iter. 2: Coupled cluster CC3 energy : -123.7922769873423192
Iter. 3: Coupled cluster CC3 energy : -123.7925232375441453
Iter. 4: Coupled cluster CC3 energy : -123.7925583844004223
Iter. 5: Coupled cluster CC3 energy : -123.7925495343894084
Iter. 6: Coupled cluster CC3 energy : -123.7925502880697479
Iter. 7: Coupled cluster CC3 energy : -123.7925503947756170
Iter. 8: Coupled cluster CC3 energy : -123.7925503133299259
Iter. 9: Coupled cluster CC3 energy : -123.7925503192987691
CC3 energy converged to within 0.10D-07 is -123.792550319299
Final 2-norm of the CC vector function: 4.18084725D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.7831531703
Total CC3 energy: -123.7925503193
+--------------------------------------------+
! 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= 0.481894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747122412 7.4753003434
2 0.3351334381 9.1194447470
3 0.4799567998 13.0602888824
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.517838078064273
@@ 1 2 -123.457416881151673
@@ 1 3 -123.312593519539931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0925 %
Double Excitation Contribution : 4.9075 %
||T1||/||T2|| : 4.4019
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099883 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070648 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076669 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075057 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution : 4.7877 %
||T1||/||T2|| : 4.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.960223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090575 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.108109 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059701 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073799 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1686 %
Double Excitation Contribution : 5.8314 %
||T1||/||T2|| : 4.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.055112 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.102844 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049611 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051762 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064894 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048585 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.061236 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048585 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.061236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048297
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= 0.479957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274714 7.475335
2 0.335134 9.119465
3 0.479958 13.060330
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.312591991039753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0925 %
Double Excitation Contribution : 4.9075 %
||T1||/||T2|| : 4.4019
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099883 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070648 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076669 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075057 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution : 4.7877 %
||T1||/||T2|| : 4.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.960223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090575 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.108109 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059701 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073799 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1686 %
Double Excitation Contribution : 5.8314 %
||T1||/||T2|| : 4.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.055112 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.102844 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049611 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051762 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064894 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048585 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.061236 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048585 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.061236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048297
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= 0.335134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274871 7.479631
2 0.335222 9.121854
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.457328357139545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1313 %
Double Excitation Contribution : 4.8687 %
||T1||/||T2|| : 4.4203
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 | | 0.958039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099230 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070478 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076461 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074660 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2327 %
Double Excitation Contribution : 4.7673 %
||T1||/||T2|| : 4.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.960312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090263 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107885 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059605 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073737 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043668
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274934 7.481326
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.517616637469260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1457 %
Double Excitation Contribution : 4.8543 %
||T1||/||T2|| : 4.4272
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 | | 0.958119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.098985 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070408 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076390 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074512 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044065
--------------------------
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= 0.446937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2534741616 6.8973827997
2 0.3051063699 8.3023666568
3 0.4459274518 12.1343032197
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.539076157657050
@@ 1 2 -123.487443949377464
@@ 1 3 -123.346622867535828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.1131 % / 0.8161 %
||T1||/||T2|| : 10.3253
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 | | 0.955845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037160 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031085 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024962 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021044 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1760 %
Double Excitation Contribution (+/-): 0.0583 % / 0.7657 %
||T1||/||T2|| : 10.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044473 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027073 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024570 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030118 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9030 %
Double Excitation Contribution (+/-): 0.1017 % / 0.9953 %
||T1||/||T2|| : 9.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054214 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032513 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023630 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020948
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= 0.445927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253474 6.897391
2 0.305106 8.302366
3 0.445928 12.134307
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.346622713161679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.1131 % / 0.8161 %
||T1||/||T2|| : 10.3253
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 | | 0.955845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037160 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031085 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024962 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021044 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1760 %
Double Excitation Contribution (+/-): 0.0583 % / 0.7657 %
||T1||/||T2|| : 10.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044473 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027073 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024570 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030118 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9030 %
Double Excitation Contribution (+/-): 0.1017 % / 0.9953 %
||T1||/||T2|| : 9.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054214 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032513 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023630 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020948
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= 0.305106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253594 6.900635
2 0.305152 8.303607
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.487398362290449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.1123 % / 0.8116 %
||T1||/||T2|| : 10.3553
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 | | 0.955850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037015 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030977 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024908 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021018 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1797 %
Double Excitation Contribution (+/-): 0.0578 % / 0.7625 %
||T1||/||T2|| : 10.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044334 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027042 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024508 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030087 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018114
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253642 6.901962
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.538907886075236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.1120 % / 0.8092 %
||T1||/||T2|| : 10.3705
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 | | 0.955855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.036944 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030929 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024887 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021004 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019196
*******************************************************************************
--------------------------
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= 0.539304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679507477 7.2913107445
2 0.4149457148 11.2912472716
3 0.5362869489 14.5931102143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.524599571616378
@@ 2 2 -123.377604604502878
@@ 2 3 -123.256263370361026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8586 %
Double Excitation Contribution : 6.1414 %
||T1||/||T2|| : 3.9093
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 | | 0.953473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193761
Printed all double excitations greater than 0.049564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.948674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044343 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045878 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4860 %
Double Excitation Contribution : 11.5140 %
||T1||/||T2|| : 2.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.924335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074869 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.155637 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.071019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188134
Printed all double excitations greater than 0.067865
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= 0.536287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267953 7.291376
2 0.414949 11.291326
3 0.536291 14.593228
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.256259060014798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8586 %
Double Excitation Contribution : 6.1414 %
||T1||/||T2|| : 3.9093
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 | | 0.953473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193761
Printed all double excitations greater than 0.049564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.948675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044343 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045878 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4860 %
Double Excitation Contribution : 11.5140 %
||T1||/||T2|| : 2.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.924335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074870 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.155637 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.071019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188134
Printed all double excitations greater than 0.067865
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= 0.414949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268063 7.294363
2 0.415073 11.294723
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= 0.415073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268063 7.294360
2 0.415073 11.294720
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.377476970106869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8899 %
Double Excitation Contribution : 6.1101 %
||T1||/||T2|| : 3.9200
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 | | 0.953644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111474 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100132 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082792 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064736 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058809 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4893 %
Double Excitation Contribution : 4.5107 %
||T1||/||T2|| : 4.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.948812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071228 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061003 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044243 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045794 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042477
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268186 7.297723
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268186 7.297720
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.524364024068078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9237 %
Double Excitation Contribution : 6.0763 %
||T1||/||T2|| : 3.9316
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 | | 0.953837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110903 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099936 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082609 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064538 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058805 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049300
*******************************************************************************
--------------------------
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= 0.539635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2093411773 5.6964632071
2 0.3542956215 9.6408742819
3 0.5384810779 14.6528155003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.583209141974535
@@ 2 2 -123.438254697749500
@@ 2 3 -123.254069241406995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6104 %
||T1||/||T2|| : 12.1461
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 | | 0.835062 |
| 2 1 | 2 3 | 64 | | -0.522435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020245 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.0919 % / 1.0265 %
||T1||/||T2|| : 9.4027
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 | | 0.523206 |
| 2 1 | 2 3 | 64 | | 0.814906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044511 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030102 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028236 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5667 %
Double Excitation Contribution (+/-): 0.0955 % / 1.3378 %
||T1||/||T2|| : 8.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.974616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023944
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= 0.538481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209342 5.696473
2 0.354296 9.640879
3 0.538481 14.652823
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.254068966689744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6104 %
||T1||/||T2|| : 12.1461
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 | | 0.835063 |
| 2 1 | 2 3 | 64 | | -0.522435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020246 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.0919 % / 1.0265 %
||T1||/||T2|| : 9.4027
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 | | 0.523204 |
| 2 1 | 2 3 | 64 | | 0.814907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044511 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030102 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028236 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5667 %
Double Excitation Contribution (+/-): 0.0955 % / 1.3378 %
||T1||/||T2|| : 8.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.974616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023944
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= 0.354296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209452 5.699475
2 0.354423 9.644332
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= 0.354423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209452 5.699474
2 0.354423 9.644331
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.438127657459162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3311 %
Double Excitation Contribution (+/-): 0.0624 % / 0.6064 %
||T1||/||T2|| : 12.1863
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 | | 0.835059 |
| 2 1 | 2 3 | 64 | | -0.522518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029860 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028446 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020194 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022197 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016462 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8905 %
Double Excitation Contribution (+/-): 0.0911 % / 1.0184 %
||T1||/||T2|| : 9.4408
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 | | 0.523203 |
| 2 1 | 2 3 | 64 | | 0.814980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026964 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021089 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044288 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030040 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028162 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021067
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209531 5.701640
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.583018896106211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3338 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6040 %
||T1||/||T2|| : 12.2110
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 | | 0.835104 |
| 2 1 | 2 3 | 64 | | -0.522493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029749 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028393 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020161 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022149 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016455 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016324
*******************************************************************************
--------------------------
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= 0.539304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679507477 7.2913107445
2 0.4149457148 11.2912472716
3 0.5362869489 14.5931102143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.524599571616335
@@ 3 2 -123.377604604502736
@@ 3 3 -123.256263370360742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8586 %
Double Excitation Contribution : 6.1414 %
||T1||/||T2|| : 3.9093
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 | | 0.953473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193761
Printed all double excitations greater than 0.049564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.948674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044343 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045878 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4860 %
Double Excitation Contribution : 11.5140 %
||T1||/||T2|| : 2.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.924335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074869 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.155637 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.071019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188134
Printed all double excitations greater than 0.067865
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= 0.536287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267953 7.291376
2 0.414949 11.291326
3 0.536291 14.593228
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.256259060014500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8586 %
Double Excitation Contribution : 6.1414 %
||T1||/||T2|| : 3.9093
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 | | 0.953473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193761
Printed all double excitations greater than 0.049564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.948675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044343 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045878 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4860 %
Double Excitation Contribution : 11.5140 %
||T1||/||T2|| : 2.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.924335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074870 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.155637 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.071019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188134
Printed all double excitations greater than 0.067865
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= 0.414949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268063 7.294363
2 0.415073 11.294723
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= 0.415073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268063 7.294360
2 0.415073 11.294720
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.377476970106727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8899 %
Double Excitation Contribution : 6.1101 %
||T1||/||T2|| : 3.9200
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 | | 0.953644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111474 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100132 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082792 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064736 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058809 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4893 %
Double Excitation Contribution : 4.5107 %
||T1||/||T2|| : 4.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.948812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071228 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061003 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044243 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045794 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042477
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268186 7.297723
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268186 7.297720
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.524364024068035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9237 %
Double Excitation Contribution : 6.0763 %
||T1||/||T2|| : 3.9316
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 | | 0.953837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110903 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099936 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082609 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064538 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058805 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049300
*******************************************************************************
--------------------------
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= 0.539635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2093411773 5.6964632071
2 0.3542956215 9.6408742819
3 0.5384810779 14.6528155003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.583209141974550
@@ 3 2 -123.438254697749315
@@ 3 3 -123.254069241406683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6104 %
||T1||/||T2|| : 12.1461
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 | | 0.835062 |
| 3 1 | 2 3 | 64 | | -0.522435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020245 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.0919 % / 1.0265 %
||T1||/||T2|| : 9.4027
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 | | 0.523206 |
| 3 1 | 2 3 | 64 | | 0.814906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044511 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030102 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028236 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5667 %
Double Excitation Contribution (+/-): 0.0955 % / 1.3378 %
||T1||/||T2|| : 8.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.974616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023944
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= 0.538481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209342 5.696473
2 0.354296 9.640879
3 0.538481 14.652823
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.254068966689431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6104 %
||T1||/||T2|| : 12.1461
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 | | 0.835063 |
| 3 1 | 2 3 | 64 | | -0.522435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020246 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.0919 % / 1.0265 %
||T1||/||T2|| : 9.4027
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 | | 0.523204 |
| 3 1 | 2 3 | 64 | | 0.814907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044511 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030102 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028236 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5667 %
Double Excitation Contribution (+/-): 0.0955 % / 1.3378 %
||T1||/||T2|| : 8.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.974616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023944
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= 0.354296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209452 5.699475
2 0.354423 9.644332
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= 0.354423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209452 5.699474
2 0.354423 9.644331
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.438127657458992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3311 %
Double Excitation Contribution (+/-): 0.0624 % / 0.6064 %
||T1||/||T2|| : 12.1863
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 | | 0.835059 |
| 3 1 | 2 3 | 64 | | -0.522518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029860 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028446 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020194 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022197 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016462 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8905 %
Double Excitation Contribution (+/-): 0.0911 % / 1.0184 %
||T1||/||T2|| : 9.4408
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 | | 0.523203 |
| 3 1 | 2 3 | 64 | | 0.814980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026964 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021089 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044288 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030040 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028162 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021067
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209531 5.701640
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.583018896106211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3338 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6040 %
||T1||/||T2|| : 12.2110
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 | | 0.835104 |
| 3 1 | 2 3 | 64 | | -0.522493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029749 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028393 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020161 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022149 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016455 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016324
*******************************************************************************
--------------------------
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= 0.714958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4586975247 12.4817945818
2 0.5927413937 16.1293138019
3 0.6777964552 18.4437797573
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.333852794561167
@@ 4 2 -123.199808925571844
@@ 4 3 -123.114753864147346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3152 %
Double Excitation Contribution : 18.6848 %
||T1||/||T2|| : 2.0861
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 | | 0.897026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.208985 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.191786 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.191786 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158637 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.180350
Printed all double excitations greater than 0.086452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8372 %
Double Excitation Contribution : 85.1628 %
||T1||/||T2|| : 0.4174
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 | | -0.086049 |
| 3 2 | 1 1 | 49 | | -0.086049 |
| 4 1 | 1 3 | 33 | | 0.353510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.564105 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.446201 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.446201 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.077038
Printed all double excitations greater than 0.184567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4111 %
Double Excitation Contribution : 97.5889 %
||T1||/||T2|| : 0.1572
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 | | -0.108234 |
| 3 2 | 1 1 | 49 | | 0.108234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.646209 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.646209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.031055
Printed all double excitations greater than 0.197574
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= 0.677796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458780 12.484033
2 0.593141 16.140179
3 0.678222 18.455354
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= 0.678222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458779 12.484009
2 0.593136 16.140057
3 0.678217 18.455225
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.114333253899986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3957 %
Double Excitation Contribution : 18.6043 %
||T1||/||T2|| : 2.0917
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 | | 0.897479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.208261 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.191300 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.191300 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158424 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.180439
Printed all double excitations greater than 0.086265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7886 %
Double Excitation Contribution : 85.2114 %
||T1||/||T2|| : 0.4166
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 | | -0.086210 |
| 3 2 | 1 1 | 49 | | -0.086210 |
| 4 1 | 1 3 | 33 | | 0.352689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.563830 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.446590 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.446590 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.076912
Printed all double excitations greater than 0.184620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4218 %
Double Excitation Contribution : 97.5782 %
||T1||/||T2|| : 0.1575
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 | | -0.108476 |
| 3 2 | 1 1 | 49 | | 0.108476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.646134 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.646134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.031124
Printed all double excitations greater than 0.197563
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= 0.593136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458959 12.488906
2 0.594009 16.163803
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= 0.594009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458957 12.488860
2 0.594000 16.163568
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.198550095976515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5698 %
Double Excitation Contribution : 18.4302 %
||T1||/||T2|| : 2.1038
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 | | 0.898459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.206678 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.190249 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.190249 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.157927 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.180632
Printed all double excitations greater than 0.085861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6884 %
Double Excitation Contribution : 85.3116 %
||T1||/||T2|| : 0.4149
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 | | -0.086591 |
| 3 2 | 1 1 | 49 | | -0.086591 |
| 4 1 | 1 3 | 33 | | 0.350932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.563133 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.447365 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.447365 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.211322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.076651
Printed all double excitations greater than 0.184729
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459221 12.496051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459221 12.496038
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.333329355175763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8246 %
Double Excitation Contribution : 18.1754 %
||T1||/||T2|| : 2.1218
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 | | 0.899890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.204390 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188689 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.188689 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.157191 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.087943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.180914
Printed all double excitations greater than 0.085265
*******************************************************************************
--------------------------
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= 0.719882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4603844213 12.5276973729
2 0.5556345857 15.1195861922
3 0.6838271121 18.6078822797
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.332165897975727
@@ 4 2 -123.236915733586557
@@ 4 3 -123.108723207229119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8508 %
Double Excitation Contribution (+/-): 0.0795 % / 1.0697 %
||T1||/||T2|| : 9.2745
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 | | 0.987981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043792 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038765 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032512 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029054 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8505 %
Double Excitation Contribution (+/-): 0.3470 % / 93.8025 %
||T1||/||T2|| : 0.2493
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 | | -0.143931 |
| 2 3 | 2 1 | 81 | | 0.085274 |
| 3 2 | 1 1 | 49 | | 0.143931 |
| 3 2 | 2 1 | 50 | | -0.085274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.571381 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477318 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477318 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.048376
Printed all double excitations greater than 0.194061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1783 %
Double Excitation Contribution (+/-): 0.3068 % / 85.5149 %
||T1||/||T2|| : 0.4065
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 | | -0.241521 |
| 3 2 | 1 1 | 49 | | -0.241521 |
| 4 1 | 1 3 | 33 | | 0.112702 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.603107 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.603107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.075308
Printed all double excitations greater than 0.185280
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= 0.683827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460405 12.528251
2 0.556071 15.131468
3 0.684231 18.618867
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= 0.684231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460405 12.528250
2 0.556067 15.131344
3 0.684227 18.618763
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.108323364969024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.0794 % / 1.0684 %
||T1||/||T2|| : 9.2805
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 | | 0.987987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043759 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038749 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032506 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029041 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8680 %
Double Excitation Contribution (+/-): 0.3462 % / 93.7858 %
||T1||/||T2|| : 0.2497
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 | | -0.144148 |
| 2 3 | 2 1 | 81 | | 0.085415 |
| 3 2 | 1 1 | 49 | | 0.144148 |
| 3 2 | 2 1 | 50 | | -0.085415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.570958 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477450 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477450 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.048448
Printed all double excitations greater than 0.194043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2589 %
Double Excitation Contribution (+/-): 0.3061 % / 85.4350 %
||T1||/||T2|| : 0.4078
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 | | -0.242322 |
| 3 2 | 1 1 | 49 | | -0.242322 |
| 4 1 | 1 3 | 33 | | 0.112519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.602781 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.602781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.075522
Printed all double excitations greater than 0.185193
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= 0.556067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460482 12.530364
2 0.557531 15.171177
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= 0.557531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460482 12.530360
2 0.557515 15.170767
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.235034866848608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.0788 % / 1.0625 %
||T1||/||T2|| : 9.3070
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 | | 0.988020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043558 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038665 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032441 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028962 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9349 %
Double Excitation Contribution (+/-): 0.3439 % / 93.7212 %
||T1||/||T2|| : 0.2512
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 | | -0.144903 |
| 2 3 | 2 1 | 81 | | 0.086044 |
| 3 2 | 1 1 | 49 | | 0.144903 |
| 3 2 | 2 1 | 50 | | -0.086044 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.569369 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477825 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477825 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.297277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.048723
Printed all double excitations greater than 0.193974
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460536 12.531819
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.332014426492137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.0785 % / 1.0591 %
||T1||/||T2|| : 9.3222
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 | | 0.988039 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043455 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038619 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032405 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028920 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.4397706793
Total MP2 energy: -123.7736443514
Total CC2 energy: -123.7754481274
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2773418 | 7.54685 | 60869.491 | 97.35 |
| ^1A1 | 2 | 0.3391125 | 9.22772 | 74426.594 | 97.66 |
| ^1A1 | 3 | 0.4841356 | 13.17400 | 106255.482 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2535900 | 6.90054 | 55656.575 | 99.48 |
| ^3A1 | 2 | 0.3042206 | 8.27826 | 66768.709 | 99.58 |
| ^3A1 | 3 | 0.4469554 | 12.16227 | 98095.361 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2716339 | 7.39154 | 59616.760 | 96.67 |
| ^1B1 | 2 | 0.4167698 | 11.34088 | 91470.402 | 97.62 |
| ^1B1 | 3 | 0.5456967 | 14.84916 | 119766.575 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2080038 | 5.66007 | 45651.558 | 99.66 |
| ^3B1 | 2 | 0.3555221 | 9.67425 | 78028.083 | 99.45 |
| ^3B1 | 3 | 0.5420390 | 14.74963 | 118963.816 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2716339 | 7.39154 | 59616.760 | 96.67 |
| ^1B2 | 2 | 0.4167698 | 11.34088 | 91470.402 | 97.62 |
| ^1B2 | 3 | 0.5456967 | 14.84916 | 119766.575 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2080038 | 5.66007 | 45651.558 | 99.66 |
| ^3B2 | 2 | 0.3555221 | 9.67425 | 78028.083 | 99.45 |
| ^3B2 | 3 | 0.5420390 | 14.74963 | 118963.816 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4763534 | 12.96223 | 104547.477 | 96.15 |
| ^1A2 | 2 | 0.7866956 | 21.40708 | 172659.716 | 94.91 |
| ^1A2 | 3 | 0.7871016 | 21.41812 | 172748.833 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4631686 | 12.60346 | 101653.762 | 99.54 |
| ^3A2 | 2 | 0.7729089 | 21.03192 | 169633.896 | 98.67 |
| ^3A2 | 3 | 0.7857151 | 21.38040 | 172444.529 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.4981063156
2 ^1A1 -123.4363356088
3 ^1A1 -123.2913125238
1 ^3A1 -123.5218581111
2 ^3A1 -123.4712275028
3 ^3A1 -123.3284927726
1 ^1B1 -123.5038141781
2 ^1B1 -123.3586783071
3 ^1B1 -123.2297514561
1 ^3B1 -123.5674443232
2 ^3B1 -123.4199260173
3 ^3B1 -123.2334090916
1 ^1B2 -123.5038141781
2 ^1B2 -123.3586783071
3 ^1B2 -123.2297514561
1 ^3B2 -123.5674443232
2 ^3B2 -123.4199260173
3 ^3B2 -123.2334090916
1 ^1A2 -123.2990947660
2 ^1A2 -122.9887525677
3 ^1A2 -122.9883465211
1 ^3A2 -123.3122795053
2 ^3A2 -123.0025392184
3 ^3A2 -122.9897330345
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.7754481274
Total CCSD energy: -123.7831531703
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2765774 | 7.52606 | 60701.733 | 95.79 |
| ^1A1 | 2 | 0.3363169 | 9.15165 | 73813.032 | 95.63 |
| ^1A1 | 3 | 0.4818937 | 13.11299 | 105763.436 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2546782 | 6.93015 | 55895.400 | 99.20 |
| ^3A1 | 2 | 0.3051268 | 8.30292 | 66967.583 | 99.27 |
| ^3A1 | 3 | 0.4469365 | 12.16176 | 98091.223 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2693721 | 7.32999 | 59120.337 | 94.56 |
| ^1B1 | 2 | 0.4161871 | 11.32503 | 91342.516 | 96.04 |
| ^1B1 | 3 | 0.5393037 | 14.67520 | 118363.474 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2093692 | 5.69723 | 45951.231 | 99.41 |
| ^3B1 | 2 | 0.3549386 | 9.65837 | 77900.027 | 99.03 |
| ^3B1 | 3 | 0.5396349 | 14.68421 | 118436.163 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2693721 | 7.32999 | 59120.337 | 94.56 |
| ^1B2 | 2 | 0.4161871 | 11.32503 | 91342.516 | 96.04 |
| ^1B2 | 3 | 0.5393037 | 14.67520 | 118363.474 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2093692 | 5.69723 | 45951.231 | 99.41 |
| ^3B2 | 2 | 0.3549386 | 9.65837 | 77900.027 | 99.03 |
| ^3B2 | 3 | 0.5396349 | 14.68421 | 118436.163 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4641019 | 12.62886 | 101858.599 | 87.07 |
| ^1A2 | 2 | 0.6290199 | 17.11650 | 138053.899 | 11.63 |
| ^1A2 | 3 | 0.7149580 | 19.45500 | 156915.144 | 5.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4611041 | 12.54728 | 101200.652 | 99.01 |
| ^3A2 | 2 | 0.5966094 | 16.23457 | 130940.626 | 8.77 |
| ^3A2 | 3 | 0.7198823 | 19.58899 | 157995.901 | 28.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5065757228
2 ^1A1 -123.4468362460
3 ^1A1 -123.3012594919
1 ^3A1 -123.5284749863
2 ^3A1 -123.4780264074
3 ^3A1 -123.3362166691
1 ^1B1 -123.5137810926
2 ^1B1 -123.3669660391
3 ^1B1 -123.2438494974
1 ^3B1 -123.5737839531
2 ^3B1 -123.4282145283
3 ^3B1 -123.2435183000
1 ^1B2 -123.5137810926
2 ^1B2 -123.3669660391
3 ^1B2 -123.2438494974
1 ^3B2 -123.5737839531
2 ^3B2 -123.4282145283
3 ^3B2 -123.2435183000
1 ^1A2 -123.3190512406
2 ^1A2 -123.1541333161
3 ^1A2 -123.0681951617
1 ^3A2 -123.3220490674
2 ^3A2 -123.1865437752
3 ^3A2 -123.0632708681
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.7831531703
Total CC3 energy: -123.7925503193
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2749337 | 7.48133 | 60340.968 | 95.15 |
| ^1A1 | 2 | 0.3352220 | 9.12185 | 73572.716 | 95.23 |
| ^1A1 | 3 | 0.4799583 | 13.06033 | 105338.676 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2536424 | 6.90196 | 55668.079 | 99.08 |
| ^3A1 | 2 | 0.3051520 | 8.30361 | 66973.113 | 99.18 |
| ^3A1 | 3 | 0.4459276 | 12.13431 | 97869.796 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2681863 | 7.29772 | 58860.088 | 93.92 |
| ^1B1 | 2 | 0.4150733 | 11.29472 | 91098.069 | 95.49 |
| ^1B1 | 3 | 0.5362913 | 14.59323 | 117702.325 | 88.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2095314 | 5.70164 | 45986.831 | 99.33 |
| ^3B1 | 2 | 0.3544227 | 9.64433 | 77786.782 | 98.89 |
| ^3B1 | 3 | 0.5384814 | 14.65282 | 118182.995 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2681863 | 7.29772 | 58860.088 | 93.92 |
| ^1B2 | 2 | 0.4150733 | 11.29472 | 91098.069 | 95.49 |
| ^1B2 | 3 | 0.5362913 | 14.59323 | 117702.325 | 88.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2095314 | 5.70164 | 45986.831 | 99.33 |
| ^3B2 | 2 | 0.3544227 | 9.64433 | 77786.782 | 98.89 |
| ^3B2 | 3 | 0.5384814 | 14.65282 | 118182.995 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4592210 | 12.49604 | 100787.351 | 81.82 |
| ^1A2 | 2 | 0.5940002 | 16.16357 | 130367.979 | 14.69 |
| ^1A2 | 3 | 0.6782171 | 18.45523 | 148851.439 | 2.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4605359 | 12.53182 | 101075.944 | 98.86 |
| ^3A2 | 2 | 0.5575155 | 15.17077 | 122360.497 | 5.93 |
| ^3A2 | 3 | 0.6842270 | 18.61876 | 150170.457 | 14.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5176166375
2 ^1A1 -123.4573283571
3 ^1A1 -123.3125919910
1 ^3A1 -123.5389078861
2 ^3A1 -123.4873983623
3 ^3A1 -123.3466227132
1 ^1B1 -123.5243640241
2 ^1B1 -123.3774769701
3 ^1B1 -123.2562590600
1 ^3B1 -123.5830188961
2 ^3B1 -123.4381276575
3 ^3B1 -123.2540689667
1 ^1B2 -123.5243640241
2 ^1B2 -123.3774769701
3 ^1B2 -123.2562590600
1 ^3B2 -123.5830188961
2 ^3B2 -123.4381276575
3 ^3B2 -123.2540689667
1 ^1A2 -123.3333293552
2 ^1A2 -123.1985500960
3 ^1A2 -123.1143332539
1 ^3A2 -123.3320144265
2 ^3A2 -123.2350348668
3 ^3A2 -123.1083233650
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30926.727 7785.272
Date and time (Linux) : Wed Jan 22 13:52:43 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 35 minutes 34 seconds
Total wall time used in DALTON: 2 hours 9 minutes 47 seconds
Date and time (Linux) : Wed Jan 22 13:52:43 2020
Host name : nazare053.cluster
Reference in New Issue Copy Permalink