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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 11:23:51 2020
Host name : nazare089.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 1.100
*******************************************************************
*********** 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 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 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 -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 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 0.14999156 0.38124050 1.27168142
Time used in DERHAM is 0.14 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 4.67 seconds
Total CPU time used in HERMIT: 5.01 seconds
Total wall time used in HERMIT: 1.27 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
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:23:53 2020
Host name : nazare089.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 1.21 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -119.559002265 7.98D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.924001
@ MULPOP B -1.15; F 1.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.825511916 2.33D+00 -1.27D+00 5 1 1 0
Virial theorem: -V/T = 1.880860
@ MULPOP B -0.90; F 0.90;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.951336246 5.03D-01 -1.26D-01 5 1 1 0
Virial theorem: -V/T = 1.911780
@ MULPOP B -1.07; F 1.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.961807582 9.67D-02 -1.05D-02 5 1 1 0
Virial theorem: -V/T = 1.907529
@ MULPOP B -1.01; F 1.01;
-----------------------------------------------------------------------------
@ 5 -120.962692498 2.03D-02 -8.85D-04 5 1 1 0
Virial theorem: -V/T = 1.907810
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 6 -120.962762983 5.76D-03 -7.05D-05 5 1 1 0
Virial theorem: -V/T = 1.907803
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 7 -120.962768287 1.19D-03 -5.30D-06 5 1 1 0
Virial theorem: -V/T = 1.907827
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 8 -120.962768641 1.67D-04 -3.54D-07 5 1 1 0
Virial theorem: -V/T = 1.907822
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 9 -120.962768645 1.87D-05 -4.03D-09 5 1 1 0
Virial theorem: -V/T = 1.907822
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 10 -120.962768645 2.00D-06 -3.28D-11 5 1 1 0
Virial theorem: -V/T = 1.907823
@ MULPOP B -0.96; F 0.96;
-----------------------------------------------------------------------------
@ 11 -120.962768645 3.55D-07 -5.68D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -120.962768645473 3.55D-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 -26.56915880 -7.98359642 -1.83061412 -0.86135914 -0.34351807
0.09128919 0.17222392 0.36012209 0.37956284 0.43978755
0.57916923 0.67119673 0.95728440 1.03369795 1.17585011
1.18457660 1.35858492 1.39627699 1.79752794 2.09386701
2.16594196 2.37395389 2.40659912 2.89794778 3.00994155
2 B1 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766
0.93108168 1.21474446 1.23281415 1.43573398 1.83696205
2.22345812 2.68878496 3.31907601 3.56187650 3.81961889
3.93616366 4.36275750 4.76880674 5.32716090 5.67789654
6.62414163
3 B2 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766
0.93108168 1.21474446 1.23281415 1.43573398 1.83696205
2.22345812 2.68878496 3.31907601 3.56187650 3.81961889
3.93616366 4.36275750 4.76880674 5.32716090 5.67789654
6.62414163
4 A2 0.37956284 1.03369795 1.17585011 2.16594196 2.40659912
3.42485131 3.64060151 4.27179411 4.98446108 5.67473109
7.75501793 11.84186480 12.64292535 15.40414443 16.26633872
31.52325835
E(LUMO) : 0.09128919 au (symmetry 1)
- E(HOMO) : -0.34351807 au (symmetry 1)
------------------------------------------
gap : 0.43480725 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.589 0.975
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.962768645473
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.871859554564
@ Final gradient norm: 0.000000355136
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.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 -0.0039 -0.9818 0.0518 -0.0272 0.0082 -0.0724 0.0884
2 B :s -0.0104 -0.0416 -0.9227 0.9727 0.6971 -0.4278 0.6418
3 B :s 0.0243 -0.4859 0.0381 0.8359 -0.4120 -1.2083 3.5677
4 B :s 0.0057 0.1136 0.5924 -0.8421 -0.0096 4.8857 -6.9730
5 B :s 0.0031 0.0112 0.2674 -0.3202 0.3377 6.0516 -6.1033
6 B :pz -0.0093 -0.3878 -0.9342 1.5860 -0.7506 0.2112 -0.2997
7 B :pz 0.0190 0.0285 0.2148 0.0601 0.0008 2.0067 1.0252
8 B :pz 0.0050 0.1901 0.4620 -0.7159 0.2188 -2.2088 -2.9999
9 B :pz 0.0023 0.0995 0.2385 -0.4135 0.1011 0.9754 1.5609
10 B :dxx -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218
11 B :dyy -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218
12 B :dzz 0.0004 -0.0223 -0.0240 0.0582 -0.0097 0.1637 -0.0516
13 B :dxx -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571
14 B :dyy -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571
15 B :dzz 0.0003 0.0571 0.0102 -0.0425 -0.0483 -0.6849 1.3412
16 B :dxx -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375
17 B :dyy -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375
18 B :dzz -0.0001 0.0017 -0.0010 0.0097 -0.0469 -1.1763 1.3944
19 B :fxxz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050
20 B :fyyz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050
21 B :fzzz -0.0006 -0.0140 -0.0125 0.0162 -0.0079 -0.0019 0.0265
22 B :fxxz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305
23 B :fyyz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305
24 B :fzzz -0.0001 0.0085 -0.0016 -0.0075 -0.0120 0.3290 0.2874
25 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487
26 B :g500 0.0000 0.0031 0.0011 -0.0034 0.0051 0.0898 -0.0973
27 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866
28 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487
29 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866
30 B :g500 0.0001 -0.0049 -0.0026 0.0091 0.0000 0.0340 -0.0348
31 F :s -1.0022 0.0147 0.0058 0.0060 -0.0008 0.0069 0.0111
32 F :s -0.0172 -0.1290 -1.0311 0.1051 -0.1990 -0.0437 -0.0548
33 F :s -0.0014 -0.0089 0.0131 -0.0263 -0.0229 -0.1506 -0.2798
34 F :s -0.0180 0.5356 0.2423 -1.1649 0.2336 -1.5722 -0.8753
35 F :s 0.0097 -0.2287 0.0125 0.3053 0.2225 -1.7040 3.4438
36 F :pz 0.0229 0.1406 0.1127 -1.1712 -0.0115 -0.1427 -0.0272
37 F :pz -0.0112 0.0408 0.0189 -0.1153 0.0273 -0.0351 0.0863
38 F :pz 0.0027 -0.4693 -0.1596 0.9811 -0.2438 0.7446 -0.4747
39 F :pz -0.0059 -0.0122 -0.0173 0.0301 -0.1208 0.2724 -0.8938
43 F :dxx 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143
44 F :dyy 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143
45 F :dzz 0.0033 -0.0250 -0.0227 0.0362 -0.0202 -0.0081 -0.0447
46 F :dxx -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789
47 F :dyy -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789
48 F :dzz -0.0025 0.0710 0.0151 -0.1672 0.0162 -0.2051 -0.1466
52 F :fxxz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413
53 F :fyyz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413
54 F :fzzz -0.0006 0.0232 0.0094 -0.0545 0.0116 -0.0325 0.0202
Orbital 8 9 10 11 12 13 14
1 B :s -0.0689 -0.0000 0.1752 0.1576 -0.3174 -0.0078 0.0000
2 B :s -0.6026 -0.0000 0.6082 0.3581 -1.5480 -0.6294 0.0000
3 B :s -4.9387 -0.0000 4.9610 8.5167 -9.0410 5.9857 0.0000
4 B :s -22.3566 -0.0000 -6.2027 -23.0171 -25.6518 47.3413 0.0000
5 B :s -3.2459 -0.0000 -7.9067 -6.8443 -1.1642 5.1054 0.0000
6 B :pz 0.0791 -0.0000 0.3587 0.5797 -0.3218 -0.4286 0.0000
7 B :pz -7.6500 -0.0000 -2.4225 1.8397 -2.7197 15.2508 0.0000
8 B :pz 3.4500 0.0000 7.3298 -9.6929 12.4522 -9.8596 -0.0000
9 B :pz -0.4056 -0.0000 -1.1075 1.1831 0.4046 0.7982 0.0000
10 B :dxx 0.0310 -0.1417 -0.2920 -0.2756 0.2852 0.1610 0.2457
11 B :dyy 0.0310 0.1417 -0.2920 -0.2756 0.2852 0.1610 -0.2457
12 B :dzz -0.1373 -0.0000 -0.2535 -0.1542 1.1625 0.2322 0.0000
13 B :dxx 0.5524 0.7593 2.5461 2.8759 -2.7310 -2.1946 -2.1101
14 B :dyy 0.5524 -0.7593 2.5461 2.8759 -2.7310 -2.1946 2.1101
15 B :dzz -1.1741 -0.0000 1.9828 2.9536 -3.8976 1.8645 0.0000
16 B :dxx 1.7995 -0.6634 1.8781 2.4564 0.6395 -2.7036 0.5142
17 B :dyy 1.7995 0.6634 1.8781 2.4564 0.6395 -2.7036 -0.5142
18 B :dzz 0.3965 0.0000 2.9356 1.9721 3.0109 -1.7878 -0.0000
19 B :fxxz 0.0657 -0.0074 0.0055 0.0498 -0.2430 -0.0816 -0.0385
20 B :fyyz 0.0657 0.0074 0.0055 0.0498 -0.2430 -0.0816 0.0385
21 B :fzzz -0.0058 0.0000 0.0120 0.0723 -0.0284 0.0314 -0.0000
22 B :fxxz -1.2667 -0.0341 -0.5183 0.6002 -2.6268 2.9391 -0.3040
23 B :fyyz -1.2667 0.0341 -0.5183 0.6002 -2.6268 2.9391 0.3040
24 B :fzzz -1.4773 -0.0000 -0.4799 0.6690 -2.0597 3.2801 0.0000
25 B :g500 -0.0133 -0.0644 -0.1046 -0.1116 0.0943 0.0886 0.1531
26 B :g500 -0.0267 0.0000 -0.2092 -0.2232 0.1886 0.1772 -0.0000
27 B :g500 0.0247 -0.0705 -0.1798 -0.1964 0.3891 0.0102 0.1119
28 B :g500 -0.0133 0.0644 -0.1046 -0.1116 0.0943 0.0886 -0.1531
29 B :g500 0.0247 0.0705 -0.1798 -0.1964 0.3891 0.0102 -0.1119
30 B :g500 0.0270 0.0000 -0.0660 -0.0860 0.3536 -0.0662 0.0000
31 F :s 0.0302 0.0000 -0.0423 0.0438 0.0277 -0.0316 0.0000
32 F :s 0.0485 0.0000 -0.3307 0.3746 0.1512 -0.2845 0.0000
33 F :s -0.2299 0.0000 0.5278 -0.6940 -1.3032 0.0373 -0.0000
34 F :s 2.1378 0.0000 2.3370 -2.4130 -9.9302 -3.6727 -0.0000
35 F :s 28.9475 0.0000 -8.1693 13.4255 48.8869 -51.2193 -0.0000
36 F :pz 0.1693 0.0000 -0.2531 0.0107 0.1354 0.1836 -0.0000
37 F :pz -0.0676 0.0000 0.0257 0.1411 -0.3077 0.1974 -0.0000
38 F :pz -1.5459 -0.0000 -0.6885 -0.8002 1.5156 2.3117 0.0000
39 F :pz -4.2055 -0.0000 -0.3609 -1.2661 -17.5885 7.3696 0.0000
40 F :dxx -0.0107 -0.0014 0.0133 -0.0192 -0.0120 0.0077 -0.0046
41 F :dyy -0.0107 0.0014 0.0133 -0.0192 -0.0120 0.0077 0.0046
42 F :dzz -0.0133 -0.0000 0.0175 -0.0053 -0.0115 0.0155 -0.0000
43 F :dxx -0.0201 -0.0038 0.0370 -0.0495 -0.0863 0.0136 -0.0170
44 F :dyy -0.0201 0.0038 0.0370 -0.0495 -0.0863 0.0136 0.0170
45 F :dzz -0.0033 0.0000 0.0362 -0.0595 -0.1700 -0.0457 -0.0000
46 F :dxx -0.4637 0.0201 0.6657 -0.8468 -1.9725 0.5285 0.1676
47 F :dyy -0.4637 -0.0201 0.6657 -0.8468 -1.9725 0.5285 -0.1676
48 F :dzz -0.3795 0.0000 0.7462 -0.6333 -1.1302 0.4169 -0.0000
52 F :fxxz 0.0127 -0.0047 0.0061 0.0938 -0.2515 0.0282 -0.0260
53 F :fyyz 0.0127 0.0047 0.0061 0.0938 -0.2515 0.0282 0.0260
54 F :fzzz 0.0407 0.0000 0.0118 0.0495 -0.2705 -0.0438 -0.0000
56 F :g500 -0.0073 0.0000 0.0095 -0.0162 -0.0105 0.0042 -0.0000
57 F :g500 -0.0065 0.0001 0.0127 -0.0094 -0.0148 0.0051 -0.0002
59 F :g500 -0.0065 -0.0001 0.0127 -0.0094 -0.0148 0.0051 0.0002
60 F :g500 -0.0066 -0.0000 0.0063 0.0004 -0.0040 0.0116 0.0000
Orbital 15
10 B :dxx 0.3170
11 B :dyy -0.3170
13 B :dxx -1.0956
14 B :dyy 1.0956
16 B :dxx 0.2562
17 B :dyy -0.2562
19 B :fxxz 0.1024
20 B :fyyz -0.1024
22 B :fxxz 0.6487
23 B :fyyz -0.6487
25 B :g500 0.1052
27 B :g500 0.2061
28 B :g500 -0.1052
29 B :g500 -0.2061
46 F :dxx -0.5573
47 F :dyy 0.5573
52 F :fxxz 0.0814
53 F :fyyz -0.0814
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152
2 B :px -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560
3 B :px -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002
4 B :px -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491
5 B :dxz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950
6 B :dxz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794
7 B :dxz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063
8 B :fxxx 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
9 B :fxyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
10 B :fxzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546
11 B :fxxx 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
12 B :fxyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
13 B :fxzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039
14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546
17 F :px 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906
18 F :px -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927
19 F :px -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022
20 F :px -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267
21 F :dxz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203
22 F :dxz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187
23 F :dxz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854
27 F :fxxx 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
28 F :fxyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
29 F :fxzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531
30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301
Orbital 8 9 10 11
1 B :px -0.0000 -0.9671 0.6618 -0.0774
2 B :px -0.0000 6.2633 5.7389 4.7409
3 B :px 0.0000 -2.6052 6.2116 9.1418
4 B :px 0.0000 0.9599 -0.4119 -0.4363
5 B :dxz -0.0000 0.1425 -0.2020 0.3291
6 B :dxz 0.0000 4.5200 9.1536 1.9770
7 B :dxz -0.0000 1.9148 1.1187 0.7544
8 B :fxxx 0.0271 -0.0025 -0.1601 -0.2791
9 B :fxyy -0.0814 -0.0025 -0.1601 -0.2791
10 B :fxzz 0.0000 0.2627 0.2641 -0.2939
11 B :fxxx -0.2180 1.0458 -0.4367 -0.9571
12 B :fxyy 0.6539 1.0458 -0.4367 -0.9571
13 B :fxzz 0.0000 2.6596 1.5511 -1.1183
14 B :g500 -0.0050 -0.1328 -0.4565 -0.0863
15 B :g500 0.0151 -0.1328 -0.4565 -0.0863
16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943
17 F :px 0.0000 -0.0478 -0.5168 -0.4673
18 F :px -0.0000 1.1662 1.4756 -0.6928
19 F :px 0.0000 -7.9956 -11.5082 1.0298
20 F :px -0.0000 -7.9311 -7.0212 -4.3612
21 F :dxz -0.0000 0.0329 0.0362 0.0497
22 F :dxz 0.0000 0.0355 -0.1046 0.0264
23 F :dxz -0.0000 0.9262 0.4489 3.0127
24 F :fxxx -0.0012 0.0125 0.0202 -0.0143
25 F :fxyy 0.0036 0.0125 0.0202 -0.0143
26 F :fxzz 0.0000 0.0033 0.0181 -0.0081
27 F :fxxx 0.0004 0.4871 0.6886 -0.2605
28 F :fxyy -0.0013 0.4871 0.6886 -0.2605
29 F :fxzz 0.0000 0.4672 0.6301 -0.6051
30 F :g500 0.0020 0.0134 0.0463 0.0089
31 F :g500 -0.0060 0.0134 0.0463 0.0089
32 F :g500 -0.0000 0.0149 0.0425 0.0377
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152
2 B :py -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560
3 B :py -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002
4 B :py -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491
5 B :dyz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950
6 B :dyz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794
7 B :dyz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063
8 B :fxxy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
9 B :fyyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201
10 B :fyzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546
11 B :fxxy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
12 B :fyyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775
13 B :fyzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039
14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495
16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546
17 F :py 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906
18 F :py -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927
19 F :py -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022
20 F :py -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267
21 F :dyz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203
22 F :dyz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187
23 F :dyz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854
27 F :fxxy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
28 F :fyyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706
29 F :fyzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531
30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168
32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301
Orbital 8 9 10 11
1 B :py -0.0000 -0.9671 0.6618 -0.0774
2 B :py -0.0000 6.2633 5.7389 4.7409
3 B :py 0.0000 -2.6052 6.2116 9.1418
4 B :py 0.0000 0.9599 -0.4119 -0.4363
5 B :dyz -0.0000 0.1425 -0.2020 0.3291
6 B :dyz 0.0000 4.5200 9.1536 1.9770
7 B :dyz 0.0000 1.9148 1.1187 0.7544
8 B :fxxy -0.0814 -0.0025 -0.1601 -0.2791
9 B :fyyy 0.0271 -0.0025 -0.1601 -0.2791
10 B :fyzz 0.0000 0.2627 0.2641 -0.2939
11 B :fxxy 0.6539 1.0458 -0.4367 -0.9571
12 B :fyyy -0.2180 1.0458 -0.4367 -0.9571
13 B :fyzz -0.0000 2.6596 1.5511 -1.1183
14 B :g500 0.0151 -0.1328 -0.4565 -0.0863
15 B :g500 -0.0050 -0.1328 -0.4565 -0.0863
16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943
17 F :py -0.0000 -0.0478 -0.5168 -0.4673
18 F :py 0.0000 1.1662 1.4756 -0.6928
19 F :py -0.0000 -7.9956 -11.5082 1.0298
20 F :py 0.0000 -7.9311 -7.0212 -4.3612
21 F :dyz 0.0000 0.0329 0.0362 0.0497
22 F :dyz 0.0000 0.0355 -0.1046 0.0264
23 F :dyz -0.0000 0.9262 0.4489 3.0127
24 F :fxxy 0.0036 0.0125 0.0202 -0.0143
25 F :fyyy -0.0012 0.0125 0.0202 -0.0143
26 F :fyzz -0.0000 0.0033 0.0181 -0.0081
27 F :fxxy -0.0013 0.4871 0.6886 -0.2605
28 F :fyyy 0.0004 0.4871 0.6886 -0.2605
29 F :fyzz 0.0000 0.4672 0.6301 -0.6051
30 F :g500 -0.0060 0.0134 0.0463 0.0089
31 F :g500 0.0020 0.0134 0.0463 0.0089
32 F :g500 -0.0000 0.0149 0.0425 0.0377
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2834 -0.4914 -0.6340 0.0681 1.9665 -0.0000 -0.5442
2 B :dxy 1.5187 4.2203 2.1912 4.2462 -5.5675 0.0000 0.2597
3 B :dxy -1.3268 -1.0284 -0.5125 -0.4741 0.7302 -0.0000 -0.0553
4 B :fxyz -0.0148 0.0770 -0.2047 0.7290 0.6175 -0.0000 -0.0399
5 B :fxyz -0.0683 0.6080 -1.2974 1.1724 0.6644 -0.0000 -0.7582
6 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 -0.2896 -0.0076
7 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 0.2896 -0.0076
8 B :g500 -0.1409 -0.2239 -0.4123 0.0993 0.9342 -0.0000 -1.0127
9 F :dxy -0.0028 0.0093 0.0057 -0.0480 -0.0093 0.0000 0.0465
10 F :dxy -0.0076 0.0340 -0.0104 -0.0371 0.0486 -0.0000 -0.0931
11 F :dxy 0.0403 -0.3352 1.1146 -3.3415 -2.1858 0.0000 1.6377
12 F :fxyz 0.0017 -0.0065 0.0104 -0.0200 -0.0251 0.0000 0.0037
13 F :fxyz -0.0093 0.0520 -0.1628 0.4542 0.3123 -0.0000 -0.2079
14 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 0.0050 0.0430
15 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 -0.0050 0.0430
16 F :g500 0.0001 0.0005 0.0119 -0.0465 -0.0302 0.0000 0.0361
Orbital 8 9 10
1 B :dxy -1.2424 -0.2471 -1.0992
2 B :dxy -2.4166 5.2194 -0.7378
3 B :dxy 0.1491 -0.5044 0.0236
4 B :fxyz -2.4127 -0.7717 -0.3731
5 B :fxyz -0.8552 -0.1651 -0.4429
6 B :g500 0.1327 -0.7029 -0.0443
7 B :g500 0.1327 -0.7029 -0.0443
8 B :g500 -0.9317 -0.9365 0.1226
9 F :dxy 0.0330 0.0507 -0.1205
10 F :dxy -0.3507 -0.0457 -0.0362
11 F :dxy 4.3556 1.1094 1.9509
12 F :fxyz 0.0331 0.0078 0.0948
13 F :fxyz -0.8590 -0.4370 -1.5670
14 F :g500 0.0514 0.0309 -0.0741
15 F :g500 0.0514 0.0309 -0.0741
16 F :g500 0.1218 0.0452 -0.0405
Total CPU time used in SIRIUS : 2.70 seconds
Total wall time used in SIRIUS : 1.00 seconds
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.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 -26.5692
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.9836
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 : -121.2932180682204404
Iter. 1: Coupled cluster CC2 energy : -121.2932046581275074
Iter. 2: Coupled cluster CC2 energy : -121.2945992166492175
Iter. 3: Coupled cluster CC2 energy : -121.2947252306034898
Iter. 4: Coupled cluster CC2 energy : -121.2946796562507075
Iter. 5: Coupled cluster CC2 energy : -121.2946749159070805
Iter. 6: Coupled cluster CC2 energy : -121.2946774284973657
Iter. 7: Coupled cluster CC2 energy : -121.2946775075548658
Iter. 8: Coupled cluster CC2 energy : -121.2946774229134803
Iter. 9: Coupled cluster CC2 energy : -121.2946774391941318
Iter. 10: Coupled cluster CC2 energy : -121.2946774414661917
CC2 energy converged to within 0.10D-07 is -121.294677441466
Final 2-norm of the CC vector function: 3.15058744D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total MP2 energy: -121.2932180682
Total CC2 energy: -121.2946774415
+--------------------------------------------+
! 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 0.2530896021 6.8869184027
2 0.3319346169 9.0324003928
3 0.4805329737 13.0759673741
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.041587839352843
@@ 1 2 -120.962742824573951
@@ 1 3 -120.814144467721647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5715 %
Double Excitation Contribution : 2.4285 %
||T1||/||T2|| : 6.3385
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 | | 0.974118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.069102 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.056589 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054055 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.038974 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7257 %
Double Excitation Contribution : 2.2743 %
||T1||/||T2|| : 6.5551
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 | | 0.977582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055616 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.086237 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.035482 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4783 %
Double Excitation Contribution : 2.5217 %
||T1||/||T2|| : 6.2173
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 | | 0.974766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.035533 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.075951 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.033653 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.032773 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.047698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031760
--------------------------
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 0.2351843005 6.3996903614
2 0.2970010760 8.0818103907
3 0.4459406248 12.1346616760
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.059493140952256
@@ 1 2 -120.997676365435211
@@ 1 3 -120.848736816676222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4953 %
Double Excitation Contribution (+/-): 0.0848 % / 0.4199 %
||T1||/||T2|| : 14.0405
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 | | 0.960221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028823 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025111 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.014979 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.015155 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5869 %
Double Excitation Contribution (+/-): 0.0560 % / 0.3570 %
||T1||/||T2|| : 15.5274
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 | | 0.964681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029389 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017399 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.013786 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.023042 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.012938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5174 %
Double Excitation Contribution (+/-): 0.0712 % / 0.4113 %
||T1||/||T2|| : 14.3607
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 | | 0.969115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032606 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023062 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.014056 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.014140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013893
*******************************************************************************
--------------------------
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 0.2632516284 7.1634412045
2 0.4545773093 12.3696778168
3 0.5319698387 14.4756356692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.031425813058817
@@ 2 2 -120.840100132153452
@@ 2 3 -120.762707602759377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution : 3.2423 %
||T1||/||T2|| : 5.4628
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 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083296 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081630 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.063669 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037994 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6397 %
Double Excitation Contribution : 2.3603 %
||T1||/||T2|| : 6.4317
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 | | 0.979065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.040421 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.053485 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.043421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8122 %
Double Excitation Contribution : 3.1878 %
||T1||/||T2|| : 5.5109
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 | | 0.967907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.072066 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.057941 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.042251 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.057878 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.041773 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.042021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035709
*******************************************************************************
--------------------------
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 0.2288432212 6.2271408146
2 0.3869506110 10.5294617471
3 0.5177420847 14.0884787895
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.065834220314230
@@ 2 2 -120.907726830434001
@@ 2 3 -120.776935356725687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6014 %
Double Excitation Contribution (+/-): 0.0578 % / 0.3408 %
||T1||/||T2|| : 15.8068
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 | | 0.926867 |
| 2 1 | 2 3 | 64 | | 0.296898 |
| 2 1 | 3 3 | 65 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019709 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025688 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015923 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014239 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.014092 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.014213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5349 %
Double Excitation Contribution (+/-): 0.0687 % / 0.3964 %
||T1||/||T2|| : 14.6286
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 | | -0.329416 |
| 2 1 | 2 3 | 64 | | 0.899307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.015924 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023212 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.020885 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0746 % / 0.4984 %
||T1||/||T2|| : 13.1722
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 | | 0.242423 |
| 2 1 | 3 3 | 65 | | 0.947089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.023431 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031963 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.017692 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
*******************************************************************************
--------------------------
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 0.2632516284 7.1634412045
2 0.4545773093 12.3696778168
3 0.5319698387 14.4756356691
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.031425813058846
@@ 3 2 -120.840100132153438
@@ 3 3 -120.762707602760457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7577 %
Double Excitation Contribution : 3.2423 %
||T1||/||T2|| : 5.4628
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 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083296 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081630 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.063669 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037994 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6397 %
Double Excitation Contribution : 2.3603 %
||T1||/||T2|| : 6.4317
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 | | 0.979065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.040421 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.053485 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.043421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8122 %
Double Excitation Contribution : 3.1878 %
||T1||/||T2|| : 5.5109
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 | | 0.967907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.072066 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.057941 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.042251 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.057878 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.041773 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.042021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035709
*******************************************************************************
--------------------------
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 0.2288432212 6.2271408146
2 0.3869506110 10.5294617471
3 0.5177420847 14.0884787895
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.065834220314230
@@ 3 2 -120.907726830434086
@@ 3 3 -120.776935356726582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6014 %
Double Excitation Contribution (+/-): 0.0578 % / 0.3408 %
||T1||/||T2|| : 15.8068
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 | | 0.926867 |
| 3 1 | 2 3 | 64 | | 0.296898 |
| 3 1 | 3 3 | 65 | | -0.208674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019709 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025688 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015923 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014239 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.014092 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.014213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5349 %
Double Excitation Contribution (+/-): 0.0687 % / 0.3964 %
||T1||/||T2|| : 14.6286
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 | | -0.329416 |
| 3 1 | 2 3 | 64 | | 0.899307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.015924 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023212 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.020885 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0746 % / 0.4984 %
||T1||/||T2|| : 13.1722
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 | | 0.242423 |
| 3 1 | 3 3 | 65 | | 0.947089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.023431 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031963 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.017692 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4670034776 12.7078110567
2 0.8463646773 23.0307544161
3 0.9144417951 24.8832270252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.827673963855347
@@ 4 2 -120.448312764155034
@@ 4 3 -120.380235646327691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4693 %
Double Excitation Contribution : 3.5307 %
||T1||/||T2|| : 5.2271
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 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.070089 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.064205 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.055197 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.063564 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.040013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8308 %
Double Excitation Contribution : 5.1692 %
||T1||/||T2|| : 4.2832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.964053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | -0.053808 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.055839 |
| 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | -0.050806 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | 0.051753 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | 0.051753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8377 %
Double Excitation Contribution : 98.1623 %
||T1||/||T2|| : 0.1368
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 | | -0.070145 |
| 3 2 | 1 1 | 49 | | -0.070156 |
| 4 1 | 1 3 | 33 | | -0.063641 |
| 4 1 | 2 3 | 34 | | 0.062951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.990300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.027112
Printed all double excitations greater than 0.198154
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4538947358 12.3511040455
2 0.8467540274 23.0413491705
3 0.9128328411 24.8394451594
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.840782705710581
@@ 4 2 -120.447923414081785
@@ 4 3 -120.381844600339903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5556 %
Double Excitation Contribution (+/-): 0.0634 % / 0.3809 %
||T1||/||T2|| : 14.9676
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 | | 0.991558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.022501 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.024869 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018883 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.013832 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.013332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1029 %
Double Excitation Contribution (+/-): 0.5838 % / 1.3134 %
||T1||/||T2|| : 7.1910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.980140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.028372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7085 %
Double Excitation Contribution (+/-): 0.0204 % / 96.2711 %
||T1||/||T2|| : 0.1962
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 | | -0.133168 |
| 3 2 | 1 1 | 49 | | 0.133199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.980948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.038515
Printed all double excitations greater than 0.196256
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 : -121.2946774414661917
Iter. 1: Coupled cluster CCSD energy : -121.2984766251557005
Iter. 2: Coupled cluster CCSD energy : -121.3025217701695340
Iter. 3: Coupled cluster CCSD energy : -121.3023381875943159
Iter. 4: Coupled cluster CCSD energy : -121.3022394210475738
Iter. 5: Coupled cluster CCSD energy : -121.3022444127987427
Iter. 6: Coupled cluster CCSD energy : -121.3022440103490283
Iter. 7: Coupled cluster CCSD energy : -121.3022435453068653
Iter. 8: Coupled cluster CCSD energy : -121.3022435131623951
Iter. 9: Coupled cluster CCSD energy : -121.3022435211179584
CCSD energy converged to within 0.10D-07 is -121.302243521118
Final 2-norm of the CC vector function: 8.33969492D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.2946774415
Total CCSD energy: -121.3022435211
+--------------------------------------------+
! 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 0.2524081811 6.8683759925
2 0.3289935205 8.9523690879
3 0.4776346508 12.9970999958
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.049835340058451
@@ 1 2 -120.973250000656165
@@ 1 3 -120.824608870286241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2840 %
Double Excitation Contribution : 3.7160 %
||T1||/||T2|| : 5.0902
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 | | 0.967793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078384 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076496 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.074516 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055317 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043514 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9697 %
Double Excitation Contribution : 4.0303 %
||T1||/||T2|| : 4.8798
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 | | 0.969141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.078636 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.109017 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.056321 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.073068 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6072 %
Double Excitation Contribution : 4.3928 %
||T1||/||T2|| : 4.6652
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 | | 0.964461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.047749 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.107501 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.044443 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.045451 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041918
--------------------------
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 0.2357169859 6.4141854680
2 0.2970963334 8.0844024745
3 0.4453774868 12.1193379131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.066526535223105
@@ 1 2 -121.005147187756720
@@ 1 3 -120.856866034269473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2754 %
Double Excitation Contribution (+/-): 0.0805 % / 0.6441 %
||T1||/||T2|| : 11.7050
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 | | 0.960940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036787 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.029408 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019229 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021677 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0508 % / 0.6195 %
||T1||/||T2|| : 12.1736
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 | | 0.965720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039526 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025595 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.020827 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030091 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2000 %
Double Excitation Contribution (+/-): 0.0675 % / 0.7325 %
||T1||/||T2|| : 11.1358
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 | | 0.967955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.043789 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.034303 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.019933 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022975 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017888
*******************************************************************************
--------------------------
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 0.2609639891 7.1011913713
2 0.4526006529 12.3158902599
3 0.5287147311 14.3870596848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.041279532056109
@@ 2 2 -120.849642868211617
@@ 2 3 -120.773528790042207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9368 %
Double Excitation Contribution : 5.0632 %
||T1||/||T2|| : 4.3302
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 | | 0.965165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.098079 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104724 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077351 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056619 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063068 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.194871
Printed all double excitations greater than 0.045003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution : 3.8943 %
||T1||/||T2|| : 4.9677
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 | | 0.971264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039785 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.082668 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.063291 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4337 %
Double Excitation Contribution : 5.5663 %
||T1||/||T2|| : 4.1189
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 | | 0.954856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.095771 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.075202 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.078292 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.053193 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.057823 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.062509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047186
*******************************************************************************
--------------------------
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 0.2286724572 6.2224940901
2 0.3862605205 10.5106834293
3 0.5152949933 14.0218900453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.073571063953082
@@ 2 2 -120.915983000586095
@@ 2 3 -120.786948527774769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.0546 % / 0.6174 %
||T1||/||T2|| : 12.1574
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 | | 0.927087 |
| 2 1 | 2 3 | 64 | | 0.292202 |
| 2 1 | 3 3 | 65 | | -0.208318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028279 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036075 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022725 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021313 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021882 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2041 %
Double Excitation Contribution (+/-): 0.0654 % / 0.7305 %
||T1||/||T2|| : 11.1646
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 | | -0.321248 |
| 2 1 | 2 3 | 64 | | 0.901054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019547 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.037319 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031197 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.025042 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9581 %
Double Excitation Contribution (+/-): 0.0688 % / 0.9731 %
||T1||/||T2|| : 9.7457
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 | | 0.235949 |
| 2 1 | 3 3 | 65 | | 0.946280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.030414 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046036 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.023849 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024391 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020415
*******************************************************************************
--------------------------
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 0.2609639891 7.1011913713
2 0.4526006529 12.3158902599
3 0.5287147311 14.3870596848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.041279532056123
@@ 3 2 -120.849642868211859
@@ 3 3 -120.773528790042775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9368 %
Double Excitation Contribution : 5.0632 %
||T1||/||T2|| : 4.3302
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 | | 0.965165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.098079 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104724 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077351 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056619 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063068 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.194871
Printed all double excitations greater than 0.045003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution : 3.8943 %
||T1||/||T2|| : 4.9677
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 | | 0.971264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039785 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.082668 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.063291 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4337 %
Double Excitation Contribution : 5.5663 %
||T1||/||T2|| : 4.1189
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 | | 0.954856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.095771 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.075202 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.078292 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.053193 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.057823 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.062509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047186
*******************************************************************************
--------------------------
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 0.2286724572 6.2224940901
2 0.3862605205 10.5106834293
3 0.5152949933 14.0218900453
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.073571063953068
@@ 3 2 -120.915983000586294
@@ 3 3 -120.786948527775223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.0546 % / 0.6174 %
||T1||/||T2|| : 12.1574
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 | | 0.927087 |
| 3 1 | 2 3 | 64 | | 0.292202 |
| 3 1 | 3 3 | 65 | | -0.208318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028279 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036075 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022725 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021313 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021882 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2041 %
Double Excitation Contribution (+/-): 0.0654 % / 0.7305 %
||T1||/||T2|| : 11.1646
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 | | -0.321248 |
| 3 1 | 2 3 | 64 | | 0.901054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019547 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.037319 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031197 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.025042 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9581 %
Double Excitation Contribution (+/-): 0.0688 % / 0.9731 %
||T1||/||T2|| : 9.7457
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 | | 0.235949 |
| 3 1 | 3 3 | 65 | | 0.946280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.030414 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046036 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.023849 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024391 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020415
*******************************************************************************
--------------------------
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 0.4599733396 12.5165112702
2 0.6847202232 18.6321850690
3 0.8392484166 22.8371111114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.842270181517691
@@ 4 2 -120.617523297947599
@@ 4 3 -120.462995104528744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2791 %
Double Excitation Contribution : 7.7209 %
||T1||/||T2|| : 3.4571
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 | | 0.957195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.108366 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.083277 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057664 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.083277 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.064312 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057664 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080605 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077428 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.073656 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.056209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3989 %
Double Excitation Contribution : 96.6011 %
||T1||/||T2|| : 0.1876
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 | | -0.049670 |
| 3 2 | 1 1 | 49 | | -0.049670 |
| 4 1 | 1 3 | 33 | | -0.156413 |
| 4 1 | 3 3 | 35 | | -0.057658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.722802 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.359156 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.215936 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.359157 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.215937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.036872
Printed all double excitations greater than 0.196572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7989 %
Double Excitation Contribution : 89.2011 %
||T1||/||T2|| : 0.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.257760 |
| 4 1 | 1 3 | 33 | | 0.104070 |
| 4 1 | 3 3 | 35 | | 0.145855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.420125 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.354017 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.354134 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.502834 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.248980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.065723
Printed all double excitations greater than 0.188893
*******************************************************************************
--------------------------
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 0.4516181044 12.2891537547
2 0.6621474191 18.0179478257
3 0.7924485343 21.5636215330
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.850625416727581
@@ 4 2 -120.640096101984227
@@ 4 3 -120.509794986834507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1276 %
Double Excitation Contribution (+/-): 0.0621 % / 0.8103 %
||T1||/||T2|| : 10.6598
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 | | 0.989530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.035488 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039033 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.029123 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022855 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021942 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0830 %
Double Excitation Contribution (+/-): 0.1636 % / 97.7533 %
||T1||/||T2|| : 0.1459
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 | | -0.094085 |
| 2 3 | 2 1 | 81 | | -0.030140 |
| 3 2 | 1 1 | 49 | | 0.094085 |
| 3 2 | 2 1 | 50 | | 0.030140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.714959 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.381942 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.225275 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.381942 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.225275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.028865
Printed all double excitations greater than 0.197906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4436 %
Double Excitation Contribution (+/-): 0.1648 % / 93.3916 %
||T1||/||T2|| : 0.2624
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 | | 0.139871 |
| 3 2 | 1 1 | 49 | | 0.139871 |
| 4 1 | 1 3 | 33 | | 0.106536 |
| 4 1 | 2 3 | 34 | | -0.065277 |
| 4 1 | 3 3 | 35 | | -0.081028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.606195 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.606195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8923
Printed all single excitations greater than 0.050769
Printed all double excitations greater than 0.193449
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 : -121.3022435211179584
Iter. 1: Coupled cluster CC3 energy : -121.3100259129895591
Iter. 2: Coupled cluster CC3 energy : -121.3101095849065416
Iter. 3: Coupled cluster CC3 energy : -121.3102679783556823
Iter. 4: Coupled cluster CC3 energy : -121.3102898131411251
Iter. 5: Coupled cluster CC3 energy : -121.3102842553101794
Iter. 6: Coupled cluster CC3 energy : -121.3102841124966460
Iter. 7: Coupled cluster CC3 energy : -121.3102844306342831
Iter. 8: Coupled cluster CC3 energy : -121.3102843703035205
Iter. 9: Coupled cluster CC3 energy : -121.3102843739251711
CC3 energy converged to within 0.10D-07 is -121.310284373925
Final 2-norm of the CC vector function: 3.58531583D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3022435211
Total CC3 energy: -121.3102843739
+--------------------------------------------+
! 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= 0.477635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518199559 6.8523695723
2 0.3280421606 8.9264812695
3 0.4766750142 12.9709869547
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.058464418004107
@@ 1 2 -120.982242213313654
@@ 1 3 -120.833609359726310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6225 %
Double Excitation Contribution : 4.3775 %
||T1||/||T2|| : 4.6738
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 | | 0.964311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087669 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081936 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.080076 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061381 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044249 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6260
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 | | 0.967255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083834 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114802 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058530 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.076045 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8896 %
Double Excitation Contribution : 5.1104 %
||T1||/||T2|| : 4.3091
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 | | 0.960592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048472 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.114264 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.046441 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.046435 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.071113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
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= 0.476675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251820 6.852366
2 0.328042 8.926479
3 0.476675 12.970989
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.833609277577921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6225 %
Double Excitation Contribution : 4.3775 %
||T1||/||T2|| : 4.6738
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 | | 0.964311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087669 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081936 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.080076 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061381 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044249 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6260
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 | | 0.967255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083835 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114802 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058530 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.076045 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8896 %
Double Excitation Contribution : 5.1104 %
||T1||/||T2|| : 4.3091
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 | | 0.960592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048472 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.114264 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.046441 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.046436 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.071113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
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= 0.328042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251854 6.853290
2 0.328066 8.927127
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.982218466691137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6571 %
Double Excitation Contribution : 4.3429 %
||T1||/||T2|| : 4.6932
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 | | 0.964497 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087132 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081622 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.079785 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061100 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044224 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5557 %
Double Excitation Contribution : 4.4443 %
||T1||/||T2|| : 4.6369
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 | | 0.967353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083566 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114500 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058448 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075957 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042163
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251871 6.853766
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.058413104647272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6741 %
Double Excitation Contribution : 4.3259 %
||T1||/||T2|| : 4.7028
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 | | 0.964589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.086871 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081469 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.079634 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.060952 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044210 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
--------------------------
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= 0.445377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358950667 6.4190312919
2 0.2977257120 8.1015287397
3 0.4454027877 12.1200263845
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.074389307272881
@@ 1 2 -121.012558661878600
@@ 1 3 -120.864881586216114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.0984 % / 0.7492 %
||T1||/||T2|| : 10.8160
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 | | 0.960696 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040268 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031886 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020044 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022645 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.0629 % / 0.7015 %
||T1||/||T2|| : 11.3940
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 | | 0.966675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043005 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026933 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022482 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030897 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0616 %
Double Excitation Contribution (+/-): 0.0822 % / 0.8562 %
||T1||/||T2|| : 10.2742
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 | | 0.967742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048451 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.036237 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.023600 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
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= 0.445403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235895 6.419032
2 0.297726 8.101529
3 0.445403 12.120027
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 -120.864881575606390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.0984 % / 0.7492 %
||T1||/||T2|| : 10.8160
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 | | 0.960696 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040268 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031886 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020044 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022645 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.0629 % / 0.7015 %
||T1||/||T2|| : 11.3940
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 | | 0.966675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043005 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026933 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022482 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030897 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0616 %
Double Excitation Contribution (+/-): 0.0822 % / 0.8562 %
||T1||/||T2|| : 10.2742
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 | | 0.967742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048451 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.036237 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.023600 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019375
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= 0.297726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235899 6.419139
2 0.297703 8.100909
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.012581442676080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.0976 % / 0.7442 %
||T1||/||T2|| : 10.8533
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 | | 0.960736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040076 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031756 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020007 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022604 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2396 %
Double Excitation Contribution (+/-): 0.0623 % / 0.6981 %
||T1||/||T2|| : 11.4240
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 | | 0.966658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042839 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026880 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022425 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030864 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017440
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235901 6.419192
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.074383393462611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1602 %
Double Excitation Contribution (+/-): 0.0973 % / 0.7425 %
||T1||/||T2|| : 10.8664
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 | | 0.960755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040014 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031711 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019994 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022590 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018328
*******************************************************************************
--------------------------
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= 0.528715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603635267 7.0848519591
2 0.4517800305 12.2935599885
3 0.5276684609 14.3585892259
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.049920847234048
@@ 2 2 -120.858504343420208
@@ 2 3 -120.782615912994615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2148 %
Double Excitation Contribution : 5.7852 %
||T1||/||T2|| : 4.0355
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 | | 0.961217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5533 %
Double Excitation Contribution : 4.4467 %
||T1||/||T2|| : 4.6356
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 | | 0.968411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088353 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3232 %
Double Excitation Contribution : 6.6768 %
||T1||/||T2|| : 3.7386
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 | | 0.948773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112671 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.070122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
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= 0.527668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260364 7.084853
2 0.451780 12.293566
3 0.527669 14.358601
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.782615466069586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2148 %
Double Excitation Contribution : 5.7852 %
||T1||/||T2|| : 4.0355
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 | | 0.961218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5533 %
Double Excitation Contribution : 4.4467 %
||T1||/||T2|| : 4.6356
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 | | 0.968411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088353 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3232 %
Double Excitation Contribution : 6.6768 %
||T1||/||T2|| : 3.7386
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 | | 0.948773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112670 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.070122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
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= 0.451780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260375 7.085161
2 0.451803 12.294191
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.858481160019366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2343 %
Double Excitation Contribution : 5.7657 %
||T1||/||T2|| : 4.0428
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 | | 0.961324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108186 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111061 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081834 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060602 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064659 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5670 %
Double Excitation Contribution : 4.4330 %
||T1||/||T2|| : 4.6431
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 | | 0.968483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051241 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088223 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260405 7.085993
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.049878913880463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2780 %
Double Excitation Contribution : 5.7220 %
||T1||/||T2|| : 4.0591
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 | | 0.961568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107504 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110642 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081541 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060384 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064598 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194194
Printed all double excitations greater than 0.047841
*******************************************************************************
--------------------------
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= 0.515295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291700219 6.2360335157
2 0.3864310878 10.5153248017
3 0.5149700762 14.0130486000
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.081114352009962
@@ 2 2 -120.923853286090491
@@ 2 3 -120.795314297730826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0665 % / 0.7033 %
||T1||/||T2|| : 11.3536
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 | | 0.926848 |
| 2 1 | 2 3 | 64 | | 0.290838 |
| 2 1 | 3 3 | 65 | | -0.208991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0704 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8504 %
||T1||/||T2|| : 10.3237
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 | | -0.319690 |
| 2 1 | 2 3 | 64 | | 0.900695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041683 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032963 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026723 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0836 % / 1.1439 %
||T1||/||T2|| : 8.9705
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 | | 0.235636 |
| 2 1 | 3 3 | 65 | | 0.945346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
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= 0.514970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229170 6.236029
2 0.386431 10.515322
3 0.514970 14.013046
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 -120.795314403519171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0665 % / 0.7033 %
||T1||/||T2|| : 11.3536
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 | | 0.926848 |
| 2 1 | 2 3 | 64 | | 0.290837 |
| 2 1 | 3 3 | 65 | | -0.208990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0704 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8504 %
||T1||/||T2|| : 10.3237
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 | | -0.319689 |
| 2 1 | 2 3 | 64 | | 0.900696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041683 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032963 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026723 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0836 % / 1.1439 %
||T1||/||T2|| : 8.9705
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 | | 0.235636 |
| 2 1 | 3 3 | 65 | | 0.945346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
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= 0.386431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229162 6.235806
2 0.386444 10.515678
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.923840307271576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0660 % / 0.7001 %
||T1||/||T2|| : 11.3813
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 | | 0.926893 |
| 2 1 | 2 3 | 64 | | 0.290812 |
| 2 1 | 3 3 | 65 | | -0.208924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031036 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038326 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024140 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022660 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022491 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.0786 % / 0.8456 %
||T1||/||T2|| : 10.3539
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 | | -0.319621 |
| 2 1 | 2 3 | 64 | | 0.900768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021563 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041529 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032898 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026660 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229156 6.235663
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.081127963931010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.0654 % / 0.6963 %
||T1||/||T2|| : 11.4145
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 | | 0.926961 |
| 2 1 | 2 3 | 64 | | 0.290753 |
| 2 1 | 3 3 | 65 | | -0.208825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030892 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038213 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024071 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022605 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022472 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
*******************************************************************************
--------------------------
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= 0.528715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603635267 7.0848519591
2 0.4517800305 12.2935599885
3 0.5276684609 14.3585892259
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.049920847234020
@@ 3 2 -120.858504343420066
@@ 3 3 -120.782615912994444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2148 %
Double Excitation Contribution : 5.7852 %
||T1||/||T2|| : 4.0355
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 | | 0.961217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5533 %
Double Excitation Contribution : 4.4467 %
||T1||/||T2|| : 4.6356
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 | | 0.968411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088353 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3232 %
Double Excitation Contribution : 6.6768 %
||T1||/||T2|| : 3.7386
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 | | 0.948773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112671 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.070122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
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= 0.527668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260364 7.084853
2 0.451780 12.293566
3 0.527669 14.358601
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.782615466069416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2148 %
Double Excitation Contribution : 5.7852 %
||T1||/||T2|| : 4.0355
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 | | 0.961218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5533 %
Double Excitation Contribution : 4.4467 %
||T1||/||T2|| : 4.6356
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 | | 0.968411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088353 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3232 %
Double Excitation Contribution : 6.6768 %
||T1||/||T2|| : 3.7386
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 | | 0.948773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112670 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.070122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
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= 0.451780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260375 7.085161
2 0.451803 12.294191
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.858481160019224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2343 %
Double Excitation Contribution : 5.7657 %
||T1||/||T2|| : 4.0428
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 | | 0.961324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108186 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111061 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081834 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060602 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064659 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5670 %
Double Excitation Contribution : 4.4330 %
||T1||/||T2|| : 4.6431
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 | | 0.968483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051241 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088223 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260405 7.085993
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.049878913880434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2780 %
Double Excitation Contribution : 5.7220 %
||T1||/||T2|| : 4.0591
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 | | 0.961568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107504 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110642 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081541 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060384 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064598 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194194
Printed all double excitations greater than 0.047841
*******************************************************************************
--------------------------
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= 0.515295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291700219 6.2360335157
2 0.3864310878 10.5153248017
3 0.5149700762 14.0130486000
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.081114352009948
@@ 3 2 -120.923853286090392
@@ 3 3 -120.795314297730783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0665 % / 0.7033 %
||T1||/||T2|| : 11.3536
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 | | 0.926848 |
| 3 1 | 2 3 | 64 | | 0.290838 |
| 3 1 | 3 3 | 65 | | -0.208991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0704 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8504 %
||T1||/||T2|| : 10.3237
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 | | -0.319690 |
| 3 1 | 2 3 | 64 | | 0.900695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041683 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032963 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026723 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0836 % / 1.1439 %
||T1||/||T2|| : 8.9705
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 | | 0.235636 |
| 3 1 | 3 3 | 65 | | 0.945346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
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= 0.514970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229170 6.236029
2 0.386431 10.515322
3 0.514970 14.013046
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 -120.795314403519129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.0665 % / 0.7033 %
||T1||/||T2|| : 11.3536
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 | | 0.926848 |
| 3 1 | 2 3 | 64 | | 0.290837 |
| 3 1 | 3 3 | 65 | | -0.208990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0704 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8504 %
||T1||/||T2|| : 10.3237
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 | | -0.319689 |
| 3 1 | 2 3 | 64 | | 0.900696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041683 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032963 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026723 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0836 % / 1.1439 %
||T1||/||T2|| : 8.9705
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 | | 0.235636 |
| 3 1 | 3 3 | 65 | | 0.945346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
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= 0.386431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229162 6.235806
2 0.386444 10.515678
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.923840307271462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0660 % / 0.7001 %
||T1||/||T2|| : 11.3813
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 | | 0.926893 |
| 3 1 | 2 3 | 64 | | 0.290812 |
| 3 1 | 3 3 | 65 | | -0.208924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031036 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038326 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024140 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022660 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022491 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.0786 % / 0.8456 %
||T1||/||T2|| : 10.3539
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 | | -0.319621 |
| 3 1 | 2 3 | 64 | | 0.900768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021563 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041529 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032898 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026660 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229156 6.235663
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.081127963930996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.0654 % / 0.6963 %
||T1||/||T2|| : 11.4145
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 | | 0.926961 |
| 3 1 | 2 3 | 64 | | 0.290753 |
| 3 1 | 3 3 | 65 | | -0.208825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030892 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038213 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024071 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022605 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022472 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
*******************************************************************************
--------------------------
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= 0.839248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4578382006 12.4584111833
2 0.6389808337 17.3875529682
3 0.7413418888 20.1729389680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.852446173298276
@@ 4 2 -120.671303540239165
@@ 4 3 -120.568942485092720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9596 %
Double Excitation Contribution : 10.0404 %
||T1||/||T2|| : 2.9933
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 | | 0.944930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.140117 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.099417 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.071075 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.099418 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069744 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.071074 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085906 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079598 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.189694
Printed all double excitations greater than 0.063373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2114 %
Double Excitation Contribution : 95.7886 %
||T1||/||T2|| : 0.2097
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 | | -0.189138 |
| 4 1 | 3 3 | 35 | | -0.044660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.742189 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.325693 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224439 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.325695 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.041043
Printed all double excitations greater than 0.195743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6156 %
Double Excitation Contribution : 99.3844 %
||T1||/||T2|| : 0.0787
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 | | -0.053455 |
| 3 2 | 1 1 | 49 | | 0.053460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.629872 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.629873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8940
Printed all single excitations greater than 0.015692
Printed all double excitations greater than 0.199383
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= 0.741342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457908 12.460299
2 0.640499 17.428859
3 0.742688 20.209558
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= 0.742688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457907 12.460277
2 0.640479 17.428316
3 0.742670 20.209074
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.567614541721966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0463 %
Double Excitation Contribution : 9.9537 %
||T1||/||T2|| : 3.0077
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 | | 0.945391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138770 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098889 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.070629 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098889 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069634 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.070629 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085748 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079545 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1822 %
Double Excitation Contribution : 95.8178 %
||T1||/||T2|| : 0.2089
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 | | -0.041067 |
| 3 2 | 1 1 | 49 | | -0.041067 |
| 4 1 | 1 3 | 33 | | -0.188099 |
| 4 1 | 3 3 | 35 | | -0.045194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.740609 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.327550 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224598 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.327550 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.040901
Printed all double excitations greater than 0.195773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6236 %
Double Excitation Contribution : 99.3764 %
||T1||/||T2|| : 0.0792
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 | | -0.053818 |
| 3 2 | 1 1 | 49 | | 0.053818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.629665 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.629665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8937
Printed all single excitations greater than 0.015794
Printed all double excitations greater than 0.199375
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= 0.640479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457975 12.462141
2 0.641935 17.467949
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= 0.641935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457974 12.462119
2 0.641915 17.467408
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.668368919631178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1295 %
Double Excitation Contribution : 9.8705 %
||T1||/||T2|| : 3.0218
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 | | 0.945832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.137507 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098378 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.070198 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098378 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069533 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.070198 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085571 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079484 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.189873
Printed all double excitations greater than 0.062835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1546 %
Double Excitation Contribution : 95.8454 %
||T1||/||T2|| : 0.2082
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 | | -0.041350 |
| 3 2 | 1 1 | 49 | | -0.041350 |
| 4 1 | 1 3 | 33 | | -0.187105 |
| 4 1 | 3 3 | 35 | | -0.045712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.739165 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.329247 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224718 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.329247 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.040766
Printed all double excitations greater than 0.195801
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458088 12.465222
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458088 12.465220
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 -120.852195945531918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2637 %
Double Excitation Contribution : 9.7363 %
||T1||/||T2|| : 3.0448
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 | | 0.946543 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135507 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.097544 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.069494 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.097544 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069392 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.069494 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085238 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079363 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190014
Printed all double excitations greater than 0.062406
*******************************************************************************
--------------------------
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= 0.792449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4518373021 12.2951184285
2 0.6159193056 16.7600168681
3 0.7483521796 20.3636986838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.858447071800725
@@ 4 2 -120.694365068286857
@@ 4 3 -120.561932194314394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.0762 % / 0.9470 %
||T1||/||T2|| : 9.8355
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 | | 0.988755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039584 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041778 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031120 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024542 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022550 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4329 %
Double Excitation Contribution (+/-): 0.1795 % / 98.3876 %
||T1||/||T2|| : 0.1206
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 | | -0.078263 |
| 3 2 | 1 1 | 49 | | 0.078263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.739307 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.356139 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237474 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.356139 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023941
Printed all double excitations greater than 0.198562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8807 %
Double Excitation Contribution (+/-): 0.1858 % / 94.9335 %
||T1||/||T2|| : 0.2265
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 | | 0.111517 |
| 3 2 | 1 1 | 49 | | 0.111517 |
| 4 1 | 1 3 | 33 | | 0.118770 |
| 4 1 | 2 3 | 34 | | -0.052045 |
| 4 1 | 3 3 | 35 | | -0.072696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.610035 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.610035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8895
Printed all single excitations greater than 0.044185
Printed all double excitations greater than 0.195058
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= 0.748352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451833 12.295004
2 0.616597 16.778461
3 0.748941 20.379728
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= 0.748941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451833 12.295013
2 0.616588 16.778224
3 0.748934 20.379527
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.561350531039864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9788 %
Double Excitation Contribution (+/-): 0.0759 % / 0.9452 %
||T1||/||T2|| : 9.8452
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 | | 0.988766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039534 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041743 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031096 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024527 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022546 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4415 %
Double Excitation Contribution (+/-): 0.1795 % / 98.3790 %
||T1||/||T2|| : 0.1209
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 | | -0.078487 |
| 3 2 | 1 1 | 49 | | 0.078487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.738478 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.356806 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237483 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.356806 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.024013
Printed all double excitations greater than 0.198553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8955 %
Double Excitation Contribution (+/-): 0.1855 % / 94.9190 %
||T1||/||T2|| : 0.2269
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 | | 0.111850 |
| 3 2 | 1 1 | 49 | | 0.111850 |
| 4 1 | 1 3 | 33 | | 0.118616 |
| 4 1 | 2 3 | 34 | | -0.052189 |
| 4 1 | 3 3 | 35 | | -0.072790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.609909 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.609909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8894
Printed all single excitations greater than 0.044252
Printed all double excitations greater than 0.195043
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= 0.616588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451825 12.294797
2 0.618481 16.829733
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= 0.618481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451826 12.294823
2 0.618456 16.829049
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.691828201553406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9854 %
Double Excitation Contribution (+/-): 0.0753 % / 0.9393 %
||T1||/||T2|| : 9.8771
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 | | 0.988802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039330 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041607 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031000 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024460 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022530 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4661 %
Double Excitation Contribution (+/-): 0.1798 % / 98.3541 %
||T1||/||T2|| : 0.1220
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 | | -0.079118 |
| 3 2 | 1 1 | 49 | | 0.079118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.736203 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.358616 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237433 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.358616 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.024217
Printed all double excitations greater than 0.198528
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451823 12.294722
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.858461629102848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.0747 % / 0.9327 %
||T1||/||T2|| : 9.9132
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 | | 0.988842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039109 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041463 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.030896 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024384 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022510 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020073
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.9627686455
Total MP2 energy: -121.2932180682
Total CC2 energy: -121.2946774415
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2530896 | 6.88692 | 55546.747 | 97.57 |
| ^1A1 | 2 | 0.3319346 | 9.03240 | 72851.227 | 97.73 |
| ^1A1 | 3 | 0.4805330 | 13.07597 | 105464.796 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2351843 | 6.39969 | 51616.987 | 99.50 |
| ^3A1 | 2 | 0.2970011 | 8.08181 | 65184.201 | 99.59 |
| ^3A1 | 3 | 0.4459406 | 12.13466 | 97872.653 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2632516 | 7.16344 | 57777.054 | 96.76 |
| ^1B1 | 2 | 0.4545773 | 12.36968 | 99768.186 | 97.64 |
| ^1B1 | 3 | 0.5319698 | 14.47564 | 116753.883 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2288432 | 6.22714 | 50225.281 | 99.60 |
| ^3B1 | 2 | 0.3869506 | 10.52946 | 84925.842 | 99.53 |
| ^3B1 | 3 | 0.5177421 | 14.08848 | 113631.252 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2632516 | 7.16344 | 57777.054 | 96.76 |
| ^1B2 | 2 | 0.4545773 | 12.36968 | 99768.186 | 97.64 |
| ^1B2 | 3 | 0.5319698 | 14.47564 | 116753.883 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2288432 | 6.22714 | 50225.281 | 99.60 |
| ^3B2 | 2 | 0.3869506 | 10.52946 | 84925.842 | 99.53 |
| ^3B2 | 3 | 0.5177421 | 14.08848 | 113631.252 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4670035 | 12.70781 | 102495.415 | 96.47 |
| ^1A2 | 2 | 0.8463647 | 23.03075 | 185755.574 | 94.83 |
| ^1A2 | 3 | 0.9144418 | 24.88323 | 200696.774 | 1.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4538947 | 12.35110 | 99618.379 | 99.56 |
| ^3A2 | 2 | 0.8467540 | 23.04135 | 185841.026 | 98.10 |
| ^3A2 | 3 | 0.9128328 | 24.83945 | 200343.649 | 3.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.0415878394
2 ^1A1 -120.9627428246
3 ^1A1 -120.8141444677
1 ^3A1 -121.0594931410
2 ^3A1 -120.9976763654
3 ^3A1 -120.8487368167
1 ^1B1 -121.0314258131
2 ^1B1 -120.8401001322
3 ^1B1 -120.7627076028
1 ^3B1 -121.0658342203
2 ^3B1 -120.9077268304
3 ^3B1 -120.7769353567
1 ^1B2 -121.0314258131
2 ^1B2 -120.8401001322
3 ^1B2 -120.7627076028
1 ^3B2 -121.0658342203
2 ^3B2 -120.9077268304
3 ^3B2 -120.7769353567
1 ^1A2 -120.8276739639
2 ^1A2 -120.4483127642
3 ^1A2 -120.3802356463
1 ^3A2 -120.8407827057
2 ^3A2 -120.4479234141
3 ^3A2 -120.3818446003
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.2946774415
Total CCSD energy: -121.3022435211
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2524082 | 6.86838 | 55397.192 | 96.28 |
| ^1A1 | 2 | 0.3289935 | 8.95237 | 72205.731 | 95.97 |
| ^1A1 | 3 | 0.4776347 | 12.99710 | 104828.688 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2357170 | 6.41419 | 51733.898 | 99.28 |
| ^3A1 | 2 | 0.2970963 | 8.08440 | 65205.108 | 99.33 |
| ^3A1 | 3 | 0.4453775 | 12.11934 | 97749.059 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2609640 | 7.10119 | 57274.975 | 94.94 |
| ^1B1 | 2 | 0.4526007 | 12.31589 | 99334.361 | 96.11 |
| ^1B1 | 3 | 0.5287147 | 14.38706 | 116039.470 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2286725 | 6.22249 | 50187.803 | 99.33 |
| ^3B1 | 2 | 0.3862605 | 10.51068 | 84774.385 | 99.20 |
| ^3B1 | 3 | 0.5152950 | 14.02189 | 113094.178 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2609640 | 7.10119 | 57274.975 | 94.94 |
| ^1B2 | 2 | 0.4526007 | 12.31589 | 99334.361 | 96.11 |
| ^1B2 | 3 | 0.5287147 | 14.38706 | 116039.470 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2286725 | 6.22249 | 50187.803 | 99.33 |
| ^3B2 | 2 | 0.3862605 | 10.51068 | 84774.385 | 99.20 |
| ^3B2 | 3 | 0.5152950 | 14.02189 | 113094.178 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4599733 | 12.51651 | 100952.478 | 92.28 |
| ^1A2 | 2 | 0.6847202 | 18.63219 | 150278.717 | 3.40 |
| ^1A2 | 3 | 0.8392484 | 22.83711 | 184193.735 | 10.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4516181 | 12.28915 | 99118.716 | 99.13 |
| ^3A2 | 2 | 0.6621474 | 18.01795 | 145324.559 | 2.08 |
| ^3A2 | 3 | 0.7924485 | 21.56362 | 173922.348 | 6.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.0498353401
2 ^1A1 -120.9732500007
3 ^1A1 -120.8246088703
1 ^3A1 -121.0665265352
2 ^3A1 -121.0051471878
3 ^3A1 -120.8568660343
1 ^1B1 -121.0412795321
2 ^1B1 -120.8496428682
3 ^1B1 -120.7735287900
1 ^3B1 -121.0735710640
2 ^3B1 -120.9159830006
3 ^3B1 -120.7869485278
1 ^1B2 -121.0412795321
2 ^1B2 -120.8496428682
3 ^1B2 -120.7735287900
1 ^3B2 -121.0735710640
2 ^3B2 -120.9159830006
3 ^3B2 -120.7869485278
1 ^1A2 -120.8422701815
2 ^1A2 -120.6175232979
3 ^1A2 -120.4629951045
1 ^3A2 -120.8506254167
2 ^3A2 -120.6400961020
3 ^3A2 -120.5097949868
Total SCF energy: -120.9627686455
Total RSTAR energy: -121.3022435211
Total CC3 energy: -121.3102843739
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2518713 | 6.85377 | 55279.353 | 95.67 |
| ^1A1 | 2 | 0.3280659 | 8.92713 | 72002.143 | 95.56 |
| ^1A1 | 3 | 0.4766751 | 12.97099 | 104618.090 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2359010 | 6.41919 | 51774.280 | 99.16 |
| ^3A1 | 2 | 0.2977029 | 8.10091 | 65338.240 | 99.24 |
| ^3A1 | 3 | 0.4454028 | 12.12003 | 97754.614 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2604055 | 7.08599 | 57152.392 | 94.28 |
| ^1B1 | 2 | 0.4518032 | 12.29419 | 99159.343 | 95.57 |
| ^1B1 | 3 | 0.5276689 | 14.35860 | 115809.938 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2291564 | 6.23566 | 50294.018 | 99.24 |
| ^3B1 | 2 | 0.3864441 | 10.51568 | 84814.668 | 99.08 |
| ^3B1 | 3 | 0.5149700 | 14.01305 | 113022.843 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2604055 | 7.08599 | 57152.392 | 94.28 |
| ^1B2 | 2 | 0.4518032 | 12.29419 | 99159.343 | 95.57 |
| ^1B2 | 3 | 0.5276689 | 14.35860 | 115809.938 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2291564 | 6.23566 | 50294.018 | 99.24 |
| ^3B2 | 2 | 0.3864441 | 10.51568 | 84814.668 | 99.08 |
| ^3B2 | 3 | 0.5149700 | 14.01305 | 113022.843 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4580884 | 12.46522 | 100538.788 | 90.26 |
| ^1A2 | 2 | 0.6419155 | 17.46741 | 140884.156 | 4.15 |
| ^1A2 | 3 | 0.7426698 | 20.20907 | 162997.186 | 0.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4518227 | 12.29472 | 99163.629 | 98.99 |
| ^3A2 | 2 | 0.6184562 | 16.82905 | 135735.439 | 1.47 |
| ^3A2 | 3 | 0.7489338 | 20.37953 | 164371.978 | 4.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.0584131046
2 ^1A1 -120.9822184667
3 ^1A1 -120.8336092776
1 ^3A1 -121.0743833935
2 ^3A1 -121.0125814427
3 ^3A1 -120.8648815756
1 ^1B1 -121.0498789139
2 ^1B1 -120.8584811600
3 ^1B1 -120.7826154661
1 ^3B1 -121.0811279639
2 ^3B1 -120.9238403073
3 ^3B1 -120.7953144035
1 ^1B2 -121.0498789139
2 ^1B2 -120.8584811600
3 ^1B2 -120.7826154661
1 ^3B2 -121.0811279639
2 ^3B2 -120.9238403073
3 ^3B2 -120.7953144035
1 ^1A2 -120.8521959455
2 ^1A2 -120.6683689196
3 ^1A2 -120.5676145417
1 ^3A2 -120.8584616291
2 ^3A2 -120.6918282016
3 ^3A2 -120.5613505310
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 32383.982 8136.089
Date and time (Linux) : Wed Jan 22 13:39:30 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 59 minutes 52 seconds
Total wall time used in DALTON: 2 hours 15 minutes 38 seconds
Date and time (Linux) : Wed Jan 22 13:39:30 2020
Host name : nazare089.cluster
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