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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 09:40:28 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.55032385 Isotope 1
5 : 0.00000000 0.00000000 -0.94967615 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.391663 0.000000 1.000000 0.000000
IC 4.391663 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 115076.92 MHz ( 3.838553 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.20453395 0.51987341 1.73411103
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.12 seconds
Total CPU time used in HERMIT: 4.44 seconds
Total wall time used in HERMIT: 1.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.390174 -7.796950 -1.794735 -0.756209 -0.336197
-0.110835
Huckel EWMO eigenvalues for symmetry : 2
-0.829526 -0.210374
Huckel EWMO eigenvalues for symmetry : 3
-0.829526 -0.210374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:40:29 2020
Host name : nazare013.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
-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 1.10 seconds
WALL time used in FORMSUP is 0.52 seconds
@ 1 -122.813956616 4.47D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.979495
@ MULPOP B -0.49; F 0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.389608646 1.28D+00 -5.76D-01 5 1 1 0
Virial theorem: -V/T = 1.951830
@ MULPOP B -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.434390116 2.88D-01 -4.48D-02 5 1 1 0
Virial theorem: -V/T = 1.968233
@ MULPOP B -0.22; F 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.439158627 8.31D-02 -4.77D-03 5 1 1 0
Virial theorem: -V/T = 1.965309
@ MULPOP B -0.13; F 0.13;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.439712017 1.77D-02 -5.53D-04 5 1 1 0
Virial theorem: -V/T = 1.965947
@ MULPOP B -0.11; F 0.11;
-----------------------------------------------------------------------------
@ 6 -123.439768156 3.59D-03 -5.61D-05 5 1 1 0
Virial theorem: -V/T = 1.965890
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 7 -123.439770627 5.74D-04 -2.47D-06 5 1 1 0
Virial theorem: -V/T = 1.965909
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 8 -123.439770679 7.67D-05 -5.13D-08 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 9 -123.439770679 9.32D-06 -7.47D-10 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 10 -123.439770679 1.09D-06 -8.38D-12 5 1 1 0
Virial theorem: -V/T = 1.965906
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 11 -123.439770679 3.33D-07 -9.66D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.439770679340 3.33D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.46097120 -7.65108581 -1.94654937 -1.00335949 -0.35541338
0.10178412 0.16905156 0.35114580 0.37771496 0.46221448
0.57229056 0.64381479 0.94643192 1.04263795 1.20178477
1.22278195 1.31785153 1.40366032 1.61480617 2.03976836
2.10112027 2.41479708 2.44509052 2.74487240 2.84925486
2 B1 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669
0.82845313 1.22979728 1.25527690 1.46231714 1.61975653
2.12638174 2.62086542 3.32311005 3.35079033 3.86820828
3.94581362 4.04680823 4.66550884 5.12815234 5.20775377
5.88041369
3 B2 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669
0.82845313 1.22979728 1.25527690 1.46231714 1.61975653
2.12638174 2.62086542 3.32311005 3.35079033 3.86820828
3.94581362 4.04680823 4.66550884 5.12815234 5.20775377
5.88041369
4 A2 0.37771496 1.04263795 1.20178477 2.10112027 2.41479708
3.42150261 3.71707506 4.04032790 5.05041295 5.59410167
6.86421805 11.79176923 12.56883555 15.03819053 16.16632199
31.53465149
E(LUMO) : 0.10178412 au (symmetry 1)
- E(HOMO) : -0.35541338 au (symmetry 1)
------------------------------------------
gap : 0.45719750 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.274 0.817
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.439770679340
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -153.439770679340
@ Final gradient norm: 0.000000332931
Date and time (Linux) : Wed Jan 22 09:40:30 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 0.9936 -0.0589 0.0266 0.0005 -0.1133 0.0977
2 B :s 0.0009 0.0155 0.5886 -0.5393 -0.6567 -0.6390 0.6877
3 B :s -0.0044 -0.0485 -0.1747 -0.0356 0.1198 -3.5952 3.5683
4 B :s 0.0004 -0.0005 -0.3517 0.3699 -0.1065 3.2526 -6.3185
5 B :s -0.0003 -0.0050 -0.1713 0.1851 -0.3753 6.1510 -6.0872
6 B :pz 0.0009 0.1089 0.7321 -0.8039 0.6822 0.2156 -0.1821
7 B :pz -0.0032 -0.0913 -0.2557 0.1088 -0.0595 0.2392 0.2246
8 B :pz -0.0004 -0.0497 -0.3606 0.3862 -0.1488 -2.1440 -3.0894
9 B :pz -0.0002 -0.0278 -0.1849 0.2091 -0.1003 1.0327 1.5063
10 B :dxx 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499
11 B :dyy 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499
12 B :dzz -0.0001 0.0053 0.0238 -0.0320 0.0046 0.1336 -0.1572
13 B :dxx 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021
14 B :dyy 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021
15 B :dzz 0.0002 -0.0181 0.0058 -0.0215 0.0550 -1.1101 1.2606
16 B :dxx -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230
17 B :dyy -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230
18 B :dzz 0.0000 0.0000 0.0050 -0.0115 0.0497 -1.1945 1.3224
19 B :fxxz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304
20 B :fyyz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304
21 B :fzzz 0.0001 0.0047 0.0145 -0.0121 0.0050 0.0136 0.0305
22 B :fxxz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557
23 B :fyyz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557
24 B :fzzz 0.0001 -0.0016 0.0064 -0.0082 0.0083 0.1944 0.2683
25 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563
26 B :g500 0.0000 0.0001 -0.0004 0.0015 -0.0034 0.0957 -0.1126
27 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048
28 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563
29 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048
30 B :g500 -0.0000 0.0010 0.0015 -0.0027 -0.0012 0.0447 -0.0467
31 F :s 1.0019 -0.0029 -0.0098 -0.0024 0.0006 0.0068 0.0032
32 F :s 0.0109 0.0362 0.9462 0.2018 0.1554 -0.0742 -0.0755
33 F :s 0.0007 0.0049 0.0031 0.0001 0.0151 -0.1052 -0.1228
34 F :s 0.0004 0.0023 -0.0407 0.1921 -0.0063 -0.0043 -0.0035
35 F :s -0.0056 -0.0012 -0.1221 0.1678 -0.1389 1.0057 1.8512
36 F :pz -0.0066 -0.0344 -0.2573 1.0166 -0.0565 -0.1186 -0.0184
37 F :pz 0.0031 0.0149 0.0314 -0.0035 0.0070 0.0341 0.0336
38 F :pz -0.0015 -0.0453 -0.0898 -0.1431 -0.0068 -0.2037 -0.2346
39 F :pz 0.0017 0.0045 0.0421 -0.0996 0.0601 -0.2530 -0.5547
45 F :dzz -0.0001 0.0060 0.0061 -0.0104 0.0068 -0.0121 -0.0111
46 F :dxx 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088
47 F :dyy 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088
48 F :dzz 0.0009 0.0115 0.0393 0.0037 0.0185 -0.0408 -0.0211
52 F :fxxz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092
53 F :fyyz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092
Orbital 8 9 10 11 12 13 14
1 B :s 0.0927 -0.0000 -0.2124 0.2101 -0.1577 0.3138 -0.0000
2 B :s 0.1916 -0.0000 -0.7333 0.5240 -0.7691 1.8296 -0.0000
3 B :s 1.3221 0.0000 -7.7768 8.4895 -6.3386 8.2655 -0.0000
4 B :s -17.6787 0.0000 0.4520 -23.2940 -10.3281 -33.9319 0.0000
5 B :s -2.9540 0.0000 7.3094 -7.3757 0.4559 -4.8693 -0.0000
6 B :pz 0.0254 -0.0000 -0.1222 0.6304 -0.2098 -0.2413 0.0000
7 B :pz -4.3690 0.0000 -0.8459 -0.1939 -6.6783 -6.2009 -0.0000
8 B :pz 1.8550 0.0000 -7.9508 -8.5476 8.2290 7.2930 -0.0000
9 B :pz -0.3093 -0.0000 1.1537 1.1294 0.4127 -0.6400 0.0000
10 B :dxx -0.1250 -0.1342 0.2900 -0.3747 0.1058 -0.4491 0.3086
11 B :dyy -0.1250 0.1342 0.2900 -0.3747 0.1058 -0.4491 -0.3086
12 B :dzz -0.1878 0.0000 0.2118 -0.3417 0.3133 -0.2717 -0.0000
13 B :dxx 1.4408 0.7582 -1.9802 3.4504 -0.1968 3.6089 -2.1779
14 B :dyy 1.4408 -0.7582 -1.9802 3.4504 -0.1968 3.6089 2.1779
15 B :dzz -0.0159 -0.0000 -2.5366 2.8125 -2.9227 1.2719 0.0000
16 B :dxx 1.5548 -0.6622 -1.5657 2.5706 -0.0479 2.2742 0.5313
17 B :dyy 1.5548 0.6622 -1.5657 2.5706 -0.0479 2.2742 -0.5313
18 B :dzz 0.1815 0.0000 -2.7608 2.2467 1.7617 1.2909 0.0000
19 B :fxxz 0.0310 -0.0014 0.0598 0.0776 0.0293 -0.0370 0.0102
20 B :fyyz 0.0310 0.0014 0.0598 0.0776 0.0293 -0.0370 -0.0102
21 B :fzzz -0.0308 -0.0000 0.0238 0.0751 0.0201 -0.0930 0.0000
22 B :fxxz -0.8110 -0.0246 0.3257 0.4977 -1.5142 -1.8471 -0.2292
23 B :fyyz -0.8110 0.0246 0.3257 0.4977 -1.5142 -1.8471 0.2292
24 B :fzzz -1.0223 -0.0000 0.2241 0.5025 -1.4019 -2.1281 0.0000
25 B :g500 -0.0557 -0.0634 0.0854 -0.1392 0.0019 -0.1549 0.1661
26 B :g500 -0.1114 -0.0000 0.1707 -0.2784 0.0037 -0.3098 0.0000
27 B :g500 -0.0530 -0.0668 0.1835 -0.2390 0.1635 -0.1746 0.1499
28 B :g500 -0.0557 0.0634 0.0854 -0.1392 0.0019 -0.1549 -0.1661
29 B :g500 -0.0530 0.0668 0.1835 -0.2390 0.1635 -0.1746 -0.1499
30 B :g500 -0.0131 0.0000 0.0890 -0.0978 0.1853 -0.0425 -0.0000
31 F :s 0.0281 0.0000 0.0478 0.0249 -0.0105 0.0299 -0.0000
32 F :s 0.0725 -0.0000 0.4170 0.2654 0.0085 0.2080 0.0000
33 F :s -0.4679 0.0000 -0.6618 -0.4627 -0.1140 -0.3929 0.0000
34 F :s 0.7178 -0.0000 0.0949 -0.2821 1.0250 -0.3594 0.0000
35 F :s 16.7798 -0.0000 14.2809 10.3977 14.1127 22.7108 -0.0000
36 F :pz 0.1820 -0.0000 0.1877 -0.0554 0.1125 -0.2251 0.0000
37 F :pz 0.0191 -0.0000 0.1338 0.0941 -0.0185 -0.0861 0.0000
38 F :pz -1.4510 0.0000 -1.3998 -0.8458 -1.3566 -0.9105 -0.0000
39 F :pz -3.5498 0.0000 -1.9287 -2.0878 -8.6373 -4.0168 -0.0000
40 F :dxx -0.0127 -0.0012 -0.0181 -0.0108 -0.0006 -0.0130 -0.0068
41 F :dyy -0.0127 0.0012 -0.0181 -0.0108 -0.0006 -0.0130 0.0068
42 F :dzz -0.0061 0.0000 -0.0112 -0.0031 0.0126 -0.0038 0.0000
43 F :dxx -0.0289 -0.0039 -0.0433 -0.0351 0.0078 -0.0296 -0.0062
44 F :dyy -0.0289 0.0039 -0.0433 -0.0351 0.0078 -0.0296 0.0062
45 F :dzz -0.0421 0.0000 -0.0643 -0.0320 -0.0583 -0.0189 -0.0000
46 F :dxx -0.4547 -0.0018 -0.6379 -0.4803 -0.0907 -0.5395 0.0067
47 F :dyy -0.4547 0.0018 -0.6379 -0.4803 -0.0907 -0.5395 -0.0067
48 F :dzz -0.2334 -0.0000 -0.4376 -0.2150 0.5841 -0.4740 0.0000
52 F :fxxz 0.0548 -0.0034 0.0784 0.0453 0.0081 0.0371 -0.0022
53 F :fyyz 0.0548 0.0034 0.0784 0.0453 0.0081 0.0371 0.0022
54 F :fzzz 0.0334 -0.0000 0.0595 0.0038 -0.0469 0.0299 0.0000
56 F :g500 -0.0127 0.0000 -0.0151 -0.0090 -0.0066 -0.0124 -0.0000
57 F :g500 -0.0041 -0.0003 -0.0106 -0.0073 0.0066 -0.0023 -0.0022
59 F :g500 -0.0041 0.0003 -0.0106 -0.0073 0.0066 -0.0023 0.0022
Orbital 15
10 B :dxx -0.1773
11 B :dyy 0.1773
13 B :dxx 1.0648
14 B :dyy -1.0648
16 B :dxx -0.2378
17 B :dyy 0.2378
19 B :fxxz 0.0179
20 B :fyyz -0.0179
22 B :fxxz -0.5460
23 B :fyyz 0.5460
25 B :g500 -0.0828
27 B :g500 -0.1336
28 B :g500 0.0828
29 B :g500 0.1336
46 F :dxx 0.1689
47 F :dyy -0.1689
52 F :fxxz -0.0344
53 F :fyyz 0.0344
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000
2 B :px 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000
3 B :px 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000
4 B :px 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000
5 B :dxz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000
6 B :dxz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000
7 B :dxz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000
8 B :fxxx -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263
9 B :fxyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788
10 B :fxzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000
11 B :fxxx -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178
12 B :fxyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535
13 B :fxzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000
14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051
15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152
16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000
17 F :px -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000
18 F :px -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000
19 F :px 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000
20 F :px 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000
21 F :dxz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000
22 F :dxz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000
23 F :dxz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 -0.0000
27 F :fxxx -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017
28 F :fxyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050
29 F :fxzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000
32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000
Orbital 8 9 10 11
1 B :px 0.2166 0.8988 0.4974 0.3086
2 B :px -1.3316 -3.8049 1.6860 1.7615
3 B :px -4.0395 7.8183 4.4128 5.8878
4 B :px 0.0907 -1.1861 -0.3912 -0.2610
5 B :dxz -1.0516 0.1625 -0.4059 0.0987
6 B :dxz 3.2926 -3.5212 6.0504 2.9742
7 B :dxz -1.9308 -0.6919 0.6574 0.8025
8 B :fxxx 0.0583 -0.0495 -0.0362 -0.1278
9 B :fxyy 0.0583 -0.0495 -0.0362 -0.1278
10 B :fxzz -0.1836 -0.2109 0.1273 0.1937
11 B :fxxx 0.4033 -1.2704 -0.5801 -0.6012
12 B :fxyy 0.4033 -1.2704 -0.5801 -0.6012
13 B :fxzz -0.5876 -2.3782 1.2631 -0.3026
14 B :g500 -0.3591 0.1657 -0.3269 -0.1948
15 B :g500 -0.3591 0.1657 -0.3269 -0.1948
16 B :g500 -0.4744 0.0670 -0.1964 -0.1286
17 F :px -0.3162 0.2260 -0.4890 -0.4792
18 F :px -0.1910 -0.9653 1.6590 -1.2623
19 F :px 2.1669 5.1795 -8.4639 3.8069
20 F :px 3.2497 2.6891 -2.9398 -3.9821
21 F :dxz -0.0197 -0.0222 0.0055 0.0443
22 F :dxz 0.0480 -0.0024 -0.0572 -0.0208
23 F :dxz -1.1131 -0.8972 0.6400 2.0416
24 F :fxxx 0.0017 -0.0078 0.0118 -0.0221
25 F :fxyy 0.0017 -0.0078 0.0118 -0.0221
26 F :fxzz -0.0021 -0.0045 0.0139 -0.0133
27 F :fxxx -0.0602 -0.3788 0.6451 -0.5344
28 F :fxyy -0.0602 -0.3788 0.6451 -0.5344
29 F :fxzz 0.0336 -0.3139 0.5721 -0.7546
30 F :g500 -0.0103 -0.0076 0.0145 0.0076
31 F :g500 -0.0103 -0.0076 0.0145 0.0076
32 F :g500 -0.0194 -0.0105 0.0153 0.0290
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000
2 B :py 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000
3 B :py 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000
4 B :py 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000
5 B :dyz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000
6 B :dyz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000
7 B :dyz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000
8 B :fxxy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788
9 B :fyyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263
10 B :fyzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000
11 B :fxxy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535
12 B :fyyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178
13 B :fyzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000
14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152
15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051
16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000
17 F :py -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000
18 F :py -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000
19 F :py 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000
20 F :py 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000
21 F :dyz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000
22 F :dyz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000
23 F :dyz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 0.0000
27 F :fxxy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050
28 F :fyyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017
29 F :fyzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000
32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000
Orbital 8 9 10 11
1 B :py 0.2166 0.8988 0.4974 0.3086
2 B :py -1.3316 -3.8049 1.6860 1.7615
3 B :py -4.0395 7.8183 4.4128 5.8878
4 B :py 0.0907 -1.1861 -0.3912 -0.2610
5 B :dyz -1.0516 0.1625 -0.4059 0.0987
6 B :dyz 3.2926 -3.5212 6.0504 2.9742
7 B :dyz -1.9308 -0.6919 0.6574 0.8025
8 B :fxxy 0.0583 -0.0495 -0.0362 -0.1278
9 B :fyyy 0.0583 -0.0495 -0.0362 -0.1278
10 B :fyzz -0.1836 -0.2109 0.1273 0.1937
11 B :fxxy 0.4033 -1.2704 -0.5801 -0.6012
12 B :fyyy 0.4033 -1.2704 -0.5801 -0.6012
13 B :fyzz -0.5876 -2.3782 1.2631 -0.3026
14 B :g500 -0.3591 0.1657 -0.3269 -0.1948
15 B :g500 -0.3591 0.1657 -0.3269 -0.1948
16 B :g500 -0.4744 0.0670 -0.1964 -0.1286
17 F :py -0.3162 0.2260 -0.4890 -0.4792
18 F :py -0.1910 -0.9653 1.6590 -1.2623
19 F :py 2.1669 5.1795 -8.4639 3.8069
20 F :py 3.2497 2.6891 -2.9398 -3.9821
21 F :dyz -0.0197 -0.0222 0.0055 0.0443
22 F :dyz 0.0480 -0.0024 -0.0572 -0.0208
23 F :dyz -1.1131 -0.8972 0.6400 2.0416
24 F :fxxy 0.0017 -0.0078 0.0118 -0.0221
25 F :fyyy 0.0017 -0.0078 0.0118 -0.0221
26 F :fyzz -0.0021 -0.0045 0.0139 -0.0133
27 F :fxxy -0.0602 -0.3788 0.6451 -0.5344
28 F :fyyy -0.0602 -0.3788 0.6451 -0.5344
29 F :fyzz 0.0336 -0.3139 0.5721 -0.7546
30 F :g500 -0.0103 -0.0076 0.0145 0.0076
31 F :g500 -0.0103 -0.0076 0.0145 0.0076
32 F :g500 -0.0194 -0.0105 0.0153 0.0290
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2685 -0.6172 -0.3545 -0.3310 1.5805 0.0000 -0.2471
2 B :dxy -1.5165 4.3558 2.1296 3.0056 -6.4638 -0.0000 0.0479
3 B :dxy 1.3244 -1.0625 -0.4755 -0.2739 0.8220 0.0000 -0.0479
4 B :fxyz 0.0029 -0.0204 0.0358 0.2114 0.1623 -0.0000 0.2485
5 B :fxyz 0.0491 0.4583 -1.0919 1.0658 0.2391 0.0000 -0.7922
6 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 -0.2888 0.0479
7 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 0.2888 0.0479
8 B :g500 0.1336 -0.2999 -0.2672 0.0017 0.7806 0.0000 -0.9058
9 F :dxy 0.0024 0.0136 -0.0085 -0.0057 0.0070 0.0000 0.0248
10 F :dxy 0.0077 0.0124 0.0078 -0.1268 0.0073 0.0000 -0.0514
11 F :dxy 0.0036 -0.0134 0.3379 -2.1515 -0.6400 -0.0000 1.2364
12 F :fxyz -0.0019 -0.0025 0.0099 -0.0169 -0.0149 -0.0000 0.0280
13 F :fxyz 0.0067 0.0044 -0.0687 0.1889 0.0681 0.0000 -0.3804
14 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 0.0010 0.0232
15 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 -0.0010 0.0232
16 F :g500 0.0006 0.0043 -0.0065 0.0075 0.0029 0.0000 0.0285
Orbital 8 9 10
1 B :dxy 0.0191 0.1871 0.2737
2 B :dxy 1.6939 5.3583 1.1585
3 B :dxy -0.0832 -0.5089 -0.0444
4 B :fxyz 1.3159 -0.3526 0.2515
5 B :fxyz 0.3784 -0.0815 0.5076
6 B :g500 -0.1995 -0.6901 -0.0629
7 B :g500 -0.1995 -0.6901 -0.0629
8 B :g500 0.6700 -0.8172 -0.0045
9 F :dxy 0.0235 0.0054 0.2106
10 F :dxy 0.1419 -0.0318 -0.0171
11 F :dxy -1.9631 0.4631 -1.6240
12 F :fxyz -0.0174 0.0146 -0.0641
13 F :fxyz 0.2478 -0.3112 0.8956
14 F :g500 0.0109 0.0027 0.1321
15 F :g500 0.0109 0.0027 0.1321
16 F :g500 -0.0435 0.0127 0.1266
Total CPU time used in SIRIUS : 2.38 seconds
Total wall time used in SIRIUS : 0.84 seconds
Date and time (Linux) : Wed Jan 22 09:40:30 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -123.8511085129265155
Iter. 1: Coupled cluster CC2 energy : -123.8510672269262614
Iter. 2: Coupled cluster CC2 energy : -123.8529963911921499
Iter. 3: Coupled cluster CC2 energy : -123.8532072904427395
Iter. 4: Coupled cluster CC2 energy : -123.8531410372421107
Iter. 5: Coupled cluster CC2 energy : -123.8531371486289459
Iter. 6: Coupled cluster CC2 energy : -123.8531404292726279
Iter. 7: Coupled cluster CC2 energy : -123.8531402822479919
Iter. 8: Coupled cluster CC2 energy : -123.8531401984304381
Iter. 9: Coupled cluster CC2 energy : -123.8531402170104911
Iter. 10: Coupled cluster CC2 energy : -123.8531402214991033
CC2 energy converged to within 0.10D-07 is -123.853140221499
Final 2-norm of the CC vector function: 2.06163512D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total MP2 energy: -123.8511085129
Total CC2 energy: -123.8531402215
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777276581 7.5573540100
2 0.3395380301 9.2392997902
3 0.4845694548 13.1858056106
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.575412563409401
@@ 1 2 -123.513602191427296
@@ 1 3 -123.368570766711770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3427 %
Double Excitation Contribution : 2.6573 %
||T1||/||T2|| : 6.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.969090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.080784 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.050429 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.046877 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6526 %
Double Excitation Contribution : 2.3474 %
||T1||/||T2|| : 6.4498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061883 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.082431 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038042 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3282 %
Double Excitation Contribution : 2.6718 %
||T1||/||T2|| : 6.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.976588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.044410 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.069174 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034142 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.038471 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.045360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032691
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541017111 6.9144592882
2 0.3047355249 8.2922754503
3 0.4475049298 12.1772285817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.599038510435037
@@ 1 2 -123.548404696606980
@@ 1 3 -123.405635291661440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4803 %
Double Excitation Contribution (+/-): 0.0890 % / 0.4307 %
||T1||/||T2|| : 13.8353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026847 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.023723 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019081 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014860 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5781 %
Double Excitation Contribution (+/-): 0.0508 % / 0.3711 %
||T1||/||T2|| : 15.3625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.031383 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016850 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015522 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4326 %
Double Excitation Contribution (+/-): 0.0842 % / 0.4831 %
||T1||/||T2|| : 13.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.206684 |
| 1 1 | 3 5 | 223 | | 0.954287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015077 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.037774 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.021562 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015065
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719354883 7.3997410513
2 0.4160078098 11.3201483475
3 0.5459492699 14.8560353427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.581204733240511
@@ 2 2 -123.437132411673815
@@ 2 3 -123.307190951588439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6684 %
Double Excitation Contribution : 3.3316 %
||T1||/||T2|| : 5.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.968311 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084623 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.074462 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.060490 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041884 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.041763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6111 %
Double Excitation Contribution : 2.3889 %
||T1||/||T2|| : 6.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.958798 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.057087 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3567 %
Double Excitation Contribution : 3.6433 %
||T1||/||T2|| : 5.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.968651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043389 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069354 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.069163 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.056129 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.049470 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2082311178 5.6662569520
2 0.3555321309 9.6745214129
3 0.5423702540 14.7586453650
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.644909103659685
@@ 2 2 -123.497608090598987
@@ 2 3 -123.310769967523925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6588 %
Double Excitation Contribution (+/-): 0.0539 % / 0.2873 %
||T1||/||T2|| : 17.0898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.829854 |
| 2 1 | 2 5 | 126 | | -0.533113 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.018857 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019201 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.012009 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199658
Printed all double excitations greater than 0.011683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4474 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4772 %
||T1||/||T2|| : 13.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.537586 |
| 2 1 | 2 5 | 126 | | 0.808591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025755 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019623 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016881 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.017086 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4179 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5023 %
||T1||/||T2|| : 13.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.977573 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.026830 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.028667 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018861 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016289 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016774 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015258
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719354883 7.3997410513
2 0.4160078098 11.3201483475
3 0.5459492699 14.8560353427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.581204733240511
@@ 3 2 -123.437132411673673
@@ 3 3 -123.307190951588325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6684 %
Double Excitation Contribution : 3.3316 %
||T1||/||T2|| : 5.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.968311 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084623 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.074462 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.060490 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041884 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.041763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6111 %
Double Excitation Contribution : 2.3889 %
||T1||/||T2|| : 6.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.958798 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.057087 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3567 %
Double Excitation Contribution : 3.6433 %
||T1||/||T2|| : 5.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.968651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043389 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069354 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.069163 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.056129 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.049470 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2082311178 5.6662569520
2 0.3555321309 9.6745214129
3 0.5423702540 14.7586453650
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.644909103659700
@@ 3 2 -123.497608090598888
@@ 3 3 -123.310769967523854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6588 %
Double Excitation Contribution (+/-): 0.0539 % / 0.2873 %
||T1||/||T2|| : 17.0898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.829854 |
| 3 1 | 2 5 | 126 | | -0.533113 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.018857 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019201 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.012009 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199658
Printed all double excitations greater than 0.011683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4474 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4772 %
||T1||/||T2|| : 13.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.537586 |
| 3 1 | 2 5 | 126 | | 0.808591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025755 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019623 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016881 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.017086 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4179 %
Double Excitation Contribution (+/-): 0.0797 % / 0.5023 %
||T1||/||T2|| : 13.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.977573 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.026830 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.028667 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018861 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016289 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016774 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015258
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4768442428 12.9755918985
2 0.7870401274 21.4164512949
3 0.7873880893 21.4259198210
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.376295978721060
@@ 4 2 -123.066100094113438
@@ 4 3 -123.065752132171824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1445 %
Double Excitation Contribution : 3.8555 %
||T1||/||T2|| : 4.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.977569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078584 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.047829 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.047830 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.047191 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.070530 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.052440 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.063204 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9065 %
Double Excitation Contribution : 5.0935 %
||T1||/||T2|| : 4.3166
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 | 112 | | 0.608895 |
| 2 3 | 2 1 | 113 | | -0.278288 |
| 3 2 | 1 1 | 81 | | 0.608720 |
| 3 2 | 2 1 | 82 | | -0.278201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.076169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8739 %
Double Excitation Contribution : 4.1261 %
||T1||/||T2|| : 4.8204
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 | 112 | | 0.605722 |
| 2 3 | 2 1 | 113 | | -0.288760 |
| 3 2 | 1 1 | 81 | | -0.605769 |
| 3 2 | 2 1 | 82 | | 0.288778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.024190 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.024185 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.009053 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009195 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016192 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015476 |
| 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008331 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009053 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009195 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016191 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.015474 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008330 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016193 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.015476 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009052 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008331 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009194 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016191 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015474 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.009052 |
| 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008331 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009194 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.009447 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.017803 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014434 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.018746 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.010092 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.017040 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.013160 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.013507 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.029139 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009448 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.029900 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.014964 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.029510 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.023956 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.030454 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022679 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.013395 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.011970 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.009888 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.014477 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.011443 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.011811 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.011517 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.014477 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010387 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.010622 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010360 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009208 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009447 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.029898 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.014963 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.029507 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.023953 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030451 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022678 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013395 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.011969 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.011334 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.009447 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008515 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010360 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.009209 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.017801 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014433 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.018745 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.010092 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.017040 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.013160 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.013506 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.029507 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.025582 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033575 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025996 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014064 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.014269 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.011516 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.014476 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010387 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.010622 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.009448 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.029510 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.025584 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033578 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025997 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.014065 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.014271 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.011335 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.009447 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008515 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.029139 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.009887 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.014476 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.011443 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.011811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.008125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4636884614 12.6176048764
2 0.7731259828 21.0378281613
3 0.7859988537 21.3881167972
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.389451760118234
@@ 4 2 -123.080014238675759
@@ 4 3 -123.067141367776344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5341 %
Double Excitation Contribution (+/-): 0.0616 % / 0.4043 %
||T1||/||T2|| : 14.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.025894 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.023571 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018817 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017286 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6677 %
Double Excitation Contribution (+/-): 0.3833 % / 0.9490 %
||T1||/||T2|| : 8.6058
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 | 112 | | -0.590258 |
| 2 3 | 2 1 | 113 | | 0.320606 |
| 3 2 | 1 1 | 81 | | -0.590301 |
| 3 2 | 2 1 | 82 | | 0.320629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.011915 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.011907 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005542 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006740 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008277 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.004681 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.008030 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008278 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.004681 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.008030 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005540 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006740 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007752 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008459 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006141 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006880 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.008286 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.008928 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.004797 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.007462 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008156 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.006155 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.006294 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.005833 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006478 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011292 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013528 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005817 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.011862 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.014096 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005753 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.007160 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012015 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005262 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010605 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011962 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014126 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010177 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010709 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.006822 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006377 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005446 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005723 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.005179 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006952 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006301 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006369 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006911 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005335 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.005634 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004964 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.011861 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.014095 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005752 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.007159 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012015 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010605 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014125 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010707 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006376 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005723 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.006344 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005745 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007505 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.004863 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (+) 89044 | 0.004700 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.004825 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011962 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004964 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007752 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008459 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006141 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006880 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.008285 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.008927 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.004796 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007460 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008154 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.006154 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.006293 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.005834 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006478 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013732 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012054 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015956 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012692 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.006845 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006932 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005263 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006910 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005335 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.005634 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013731 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012054 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015957 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012694 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006846 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006932 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.006346 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005747 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007505 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.004863 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (+) 78597 | -0.004700 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.004825 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011290 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013527 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005816 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.005178 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006951 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006300 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006368 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010175 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.006821 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.004617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3079 %
Double Excitation Contribution (+/-): 0.4254 % / 1.2667 %
||T1||/||T2|| : 7.6222
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 | 112 | | 0.612924 |
| 2 3 | 2 1 | 113 | | -0.292998 |
| 3 2 | 1 1 | 81 | | -0.612921 |
| 3 2 | 2 1 | 82 | | 0.293000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.038766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026016
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -123.8531402214991033
Iter. 1: Coupled cluster CCSD energy : -123.8578344822313824
Iter. 2: Coupled cluster CCSD energy : -123.8635352981739999
Iter. 3: Coupled cluster CCSD energy : -123.8631548279967092
Iter. 4: Coupled cluster CCSD energy : -123.8629816773523089
Iter. 5: Coupled cluster CCSD energy : -123.8629985049395543
Iter. 6: Coupled cluster CCSD energy : -123.8629977497881214
Iter. 7: Coupled cluster CCSD energy : -123.8629974115560373
Iter. 8: Coupled cluster CCSD energy : -123.8629975412030007
Iter. 9: Coupled cluster CCSD energy : -123.8629975993464001
Iter. 10: Coupled cluster CCSD energy : -123.8629976033484894
CCSD energy converged to within 0.10D-07 is -123.862997603348
Final 2-norm of the CC vector function: 7.95456585D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.8531402215
Total CCSD energy: -123.8629976033
+--------------------------------------------+
! 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: 118745
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 0.2770036890 7.5376538097
2 0.3368256508 9.1654921960
3 0.4823608944 13.1257076259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.585993914321122
@@ 1 2 -123.526171952538334
@@ 1 3 -123.380636708930368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8546 %
Double Excitation Contribution : 4.1454 %
||T1||/||T2|| : 4.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.088562 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067584 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072325 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066992 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043459 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7029 %
Double Excitation Contribution : 4.2971 %
||T1||/||T2|| : 4.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.962401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084370 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.103513 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057238 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071544 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2690 %
Double Excitation Contribution : 4.7310 %
||T1||/||T2|| : 4.4874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.965663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052647 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.097444 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047666 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050114 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063459 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.045669 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.045669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043502
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2550878030 6.9412922152
2 0.3055279937 8.3138396240
3 0.4474198085 12.1749123131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.607909800331910
@@ 1 2 -123.557469609627390
@@ 1 3 -123.415577794817892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2088 %
Double Excitation Contribution (+/-): 0.0933 % / 0.6979 %
||T1||/||T2|| : 11.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.955308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.034129 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028733 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023648 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020339 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2778 %
Double Excitation Contribution (+/-): 0.0487 % / 0.6735 %
||T1||/||T2|| : 11.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041022 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025985 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022582 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029420 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0763 %
Double Excitation Contribution (+/-): 0.0852 % / 0.8385 %
||T1||/||T2|| : 10.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.200984 |
| 1 1 | 3 5 | 223 | | 0.953910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.048720 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.030846 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020548 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019221
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2697456593 7.3401527742
2 0.4154821304 11.3058438836
3 0.5397721304 14.6879468265
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.593251944046202
@@ 2 2 -123.447515472914176
@@ 2 3 -123.323225472934951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6463 %
Double Excitation Contribution : 5.3537 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.957109 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100225 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.095125 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078318 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060032 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.057791 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1011 %
Double Excitation Contribution : 3.8989 %
||T1||/||T2|| : 4.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.041425 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042660 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040214 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060807 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.055407 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4833 %
Double Excitation Contribution : 8.5167 %
||T1||/||T2|| : 3.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.940209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.130520 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.065236 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.123003 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.066945 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.085640 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059465 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.068915 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.059978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191294
Printed all double excitations greater than 0.058367
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.2094331880 5.6989669451
2 0.3548918596 9.6570987458
3 0.5399719548 14.6933843253
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.653564415342672
@@ 2 2 -123.508105743704093
@@ 2 3 -123.323025648524265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4161 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5290 %
||T1||/||T2|| : 13.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.831981 |
| 2 1 | 2 5 | 126 | | -0.527749 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026729 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026966 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.018910 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020477 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016119 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.017613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0429 %
Double Excitation Contribution (+/-): 0.0773 % / 0.8799 %
||T1||/||T2|| : 10.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.528770 |
| 2 1 | 2 5 | 126 | | 0.811831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.039446 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028424 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026313 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025565 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.019919 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8400 %
Double Excitation Contribution (+/-): 0.0799 % / 1.0802 %
||T1||/||T2|| : 9.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.975538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023275 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.036540 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.042314 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027870 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.025504 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025270 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021541
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2697456593 7.3401527742
2 0.4154821304 11.3058438836
3 0.5397721304 14.6879468265
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.593251944046230
@@ 3 2 -123.447515472914048
@@ 3 3 -123.323225472934752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6463 %
Double Excitation Contribution : 5.3537 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.957109 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100225 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.095125 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078318 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060032 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.057791 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1011 %
Double Excitation Contribution : 3.8989 %
||T1||/||T2|| : 4.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.041425 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042660 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040214 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060807 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.055407 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4833 %
Double Excitation Contribution : 8.5167 %
||T1||/||T2|| : 3.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.940209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.130520 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.065236 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.123003 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.066945 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.085640 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059465 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.068915 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.059978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191294
Printed all double excitations greater than 0.058367
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.2094331880 5.6989669451
2 0.3548918596 9.6570987458
3 0.5399719548 14.6933843253
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.653564415342686
@@ 3 2 -123.508105743704022
@@ 3 3 -123.323025648524080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4161 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5290 %
||T1||/||T2|| : 13.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.831981 |
| 3 1 | 2 5 | 126 | | -0.527749 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026729 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026966 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.018910 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020477 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016119 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.017613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0429 %
Double Excitation Contribution (+/-): 0.0773 % / 0.8799 %
||T1||/||T2|| : 10.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.528770 |
| 3 1 | 2 5 | 126 | | 0.811831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.039446 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028424 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026313 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025565 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.019919 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8400 %
Double Excitation Contribution (+/-): 0.0799 % / 1.0802 %
||T1||/||T2|| : 9.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.975538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023275 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.036540 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.042314 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027870 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.025504 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025270 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021541
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4649301035 12.6513916762
2 0.6321485243 17.2016363725
3 0.7183081041 19.5461578012
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.398067499882799
@@ 4 2 -123.230849079047985
@@ 4 3 -123.144689499271337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4038 %
Double Excitation Contribution : 12.5962 %
||T1||/||T2|| : 2.6342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.930755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.156696 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.149473 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.149473 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.132019 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.085478 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.072763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.186980
Printed all double excitations greater than 0.070982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4551 %
Double Excitation Contribution : 88.5449 %
||T1||/||T2|| : 0.3597
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 | 112 | | -0.109661 |
| 3 2 | 1 1 | 81 | | -0.109661 |
| 4 1 | 1 5 | 65 | | 0.277658 |
| 4 1 | 3 5 | 67 | | -0.076053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.564701 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.465805 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.465805 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.230544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.067691
Printed all double excitations greater than 0.188197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2920 %
Double Excitation Contribution : 94.7080 %
||T1||/||T2|| : 0.2364
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 | 112 | | -0.160096 |
| 3 2 | 1 1 | 81 | | 0.160096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.637809 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.637809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.046009
Printed all double excitations greater than 0.194636
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4615850359 12.5603677581
2 0.6000158509 16.3272618501
3 0.7231295447 19.6773558755
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.401412567425282
@@ 4 2 -123.262981752479533
@@ 4 3 -123.139868058607064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0236 %
Double Excitation Contribution (+/-): 0.0664 % / 0.9100 %
||T1||/||T2|| : 10.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.039299 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.036740 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030692 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.026926 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020659 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9417 %
Double Excitation Contribution (+/-): 0.2894 % / 90.7689 %
||T1||/||T2|| : 0.3134
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 | 112 | | -0.178369 |
| 2 3 | 2 1 | 113 | | 0.105631 |
| 3 2 | 1 1 | 81 | | 0.178369 |
| 3 2 | 2 1 | 82 | | -0.105631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.554759 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477220 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477220 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.296513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.059805
Printed all double excitations greater than 0.190849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8714 %
Double Excitation Contribution (+/-): 0.2831 % / 69.8455 %
||T1||/||T2|| : 0.6526
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 | 112 | | -0.359676 |
| 3 2 | 1 1 | 81 | | -0.359676 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.545214 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.545214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.109309
Printed all double excitations greater than 0.167486
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -123.8629976033484894
Iter. 1: Coupled cluster CC3 energy : -123.8726908669481759
Iter. 2: Coupled cluster CC3 energy : -123.8727272447382148
Iter. 3: Coupled cluster CC3 energy : -123.8729939858429248
Iter. 4: Coupled cluster CC3 energy : -123.8730328322070022
Iter. 5: Coupled cluster CC3 energy : -123.8730222094417286
Iter. 6: Coupled cluster CC3 energy : -123.8730231096392913
Iter. 7: Coupled cluster CC3 energy : -123.8730232352246787
Iter. 8: Coupled cluster CC3 energy : -123.8730231433271456
Iter. 9: Coupled cluster CC3 energy : -123.8730231501730827
CC3 energy converged to within 0.10D-07 is -123.873023150173
Final 2-norm of the CC vector function: 4.65226689D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.8629976033
Total CC3 energy: -123.8730231502
+--------------------------------------------+
! 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: 118745
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= 0.482361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747460941 7.4762215280
2 0.3352736370 9.1232597520
3 0.4800535954 13.0629228256
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.598277056025807
@@ 1 2 -123.537749513168819
@@ 1 3 -123.392969554780151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1198 %
Double Excitation Contribution : 4.8802 %
||T1||/||T2|| : 4.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.099371 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070566 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076294 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074710 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2363 %
Double Excitation Contribution : 4.7637 %
||T1||/||T2|| : 4.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.090034 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107891 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059523 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073830 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1828 %
Double Excitation Contribution : 5.8172 %
||T1||/||T2|| : 4.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.960268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.054827 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102507 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049328 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051521 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064861 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.048584 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061409 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.048584 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048238
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= 0.480054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274748 7.476264
2 0.335275 9.123286
3 0.480055 13.062974
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.392967664348376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1198 %
Double Excitation Contribution : 4.8802 %
||T1||/||T2|| : 4.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.099371 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070567 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076294 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074710 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2363 %
Double Excitation Contribution : 4.7637 %
||T1||/||T2|| : 4.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.090034 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107891 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059523 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073830 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1828 %
Double Excitation Contribution : 5.8172 %
||T1||/||T2|| : 4.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.960268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.054827 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102507 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049328 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051521 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064861 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.048584 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061409 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.048584 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048238
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= 0.335275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274911 7.480711
2 0.335368 9.125818
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.537655490408113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1587 %
Double Excitation Contribution : 4.8413 %
||T1||/||T2|| : 4.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.098715 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070393 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076084 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074311 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2568 %
Double Excitation Contribution : 4.7432 %
||T1||/||T2|| : 4.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.089722 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107665 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059428 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073764 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.043558
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274976 7.482469
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.598047449537745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1731 %
Double Excitation Contribution : 4.8269 %
||T1||/||T2|| : 4.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.098470 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070322 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076013 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074163 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043940
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.447420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2536208975 6.9013756860
2 0.3052815341 8.3071331158
3 0.4461425423 12.1401561318
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.619402252655576
@@ 1 2 -123.567741616103007
@@ 1 3 -123.426880607842918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1143 % / 0.8133 %
||T1||/||T2|| : 10.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.955985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.037030 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030983 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024850 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021010 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.0591 % / 0.7622 %
||T1||/||T2|| : 10.9891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044256 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026936 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024440 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030102 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1027 % / 0.9889 %
||T1||/||T2|| : 9.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.954610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.053885 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032421 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023533 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
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= 0.446143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253621 6.901387
2 0.305282 8.307132
3 0.446143 12.140162
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.426880384906710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1143 % / 0.8133 %
||T1||/||T2|| : 10.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.955985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.037030 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030983 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024850 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021010 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1787 %
Double Excitation Contribution (+/-): 0.0591 % / 0.7622 %
||T1||/||T2|| : 10.9891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044256 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026936 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024440 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030102 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1027 % / 0.9889 %
||T1||/||T2|| : 9.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.954610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.053885 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032421 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023533 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
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= 0.305282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253748 6.904824
2 0.305331 8.308483
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.567691997601230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.1135 % / 0.8081 %
||T1||/||T2|| : 10.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.955976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.036864 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030868 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024795 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020978 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1825 %
Double Excitation Contribution (+/-): 0.0587 % / 0.7589 %
||T1||/||T2|| : 11.0146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044111 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026903 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024373 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030071 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018083
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253791 6.905998
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.619232397805575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0801 %
Double Excitation Contribution (+/-): 0.1133 % / 0.8067 %
||T1||/||T2|| : 10.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.955984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.036823 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030834 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024779 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020969 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.539772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679700089 7.2918348687
2 0.4140580049 11.2670914574
3 0.5363122545 14.5937988124
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.605053141279654
@@ 2 2 -123.458965145241450
@@ 2 3 -123.336710895720870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8935 %
Double Excitation Contribution : 6.1065 %
||T1||/||T2|| : 3.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.953300 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111390 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099942 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082547 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064581 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058735 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4873 %
Double Excitation Contribution : 4.5127 %
||T1||/||T2|| : 4.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.947773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045506 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071646 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061456 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5214 %
Double Excitation Contribution : 11.4786 %
||T1||/||T2|| : 2.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.924275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.149444 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075499 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.097335 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.074543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067760
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= 0.536312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267973 7.291913
2 0.414061 11.267183
3 0.536317 14.593937
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.336705824118710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8935 %
Double Excitation Contribution : 6.1065 %
||T1||/||T2|| : 3.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.953300 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111390 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099943 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082546 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064581 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058735 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4873 %
Double Excitation Contribution : 4.5127 %
||T1||/||T2|| : 4.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.947774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045506 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071646 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061455 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5214 %
Double Excitation Contribution : 11.4786 %
||T1||/||T2|| : 2.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.924275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.149444 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075498 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.097335 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.074543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067760
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= 0.414061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268088 7.295041
2 0.414190 11.270686
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= 0.414190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268088 7.295039
2 0.414190 11.270683
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.458833148103309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9253 %
Double Excitation Contribution : 6.0747 %
||T1||/||T2|| : 3.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.953472 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110857 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099723 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082379 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064393 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058712 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5125 %
Double Excitation Contribution : 4.4875 %
||T1||/||T2|| : 4.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.947913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.043899 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045419 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071051 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061184 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042367
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268216 7.298518
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268216 7.298516
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.604807620537670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9590 %
Double Excitation Contribution : 6.0410 %
||T1||/||T2|| : 3.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.953664 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110288 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099526 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082195 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064195 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058705 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049157
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.539972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092930358 5.6951532102
2 0.3540284453 9.6336040462
3 0.5385115949 14.6536459101
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.663730114353058
@@ 2 2 -123.518994704875922
@@ 2 3 -123.334511555282134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0640 % / 0.6063 %
||T1||/||T2|| : 12.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834032 |
| 2 1 | 2 5 | 126 | | -0.523705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029813 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028358 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020092 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022121 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016398 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8867 %
Double Excitation Contribution (+/-): 0.0935 % / 1.0199 %
||T1||/||T2|| : 9.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.524763 |
| 2 1 | 2 5 | 126 | | 0.813473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.0964 % / 1.3310 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.974472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039415 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.046140 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.029025 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027289 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026089 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
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= 0.538512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209293 5.695166
2 0.354029 9.633611
3 0.538512 14.653656
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.334511174429508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0640 % / 0.6063 %
||T1||/||T2|| : 12.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834032 |
| 2 1 | 2 5 | 126 | | -0.523705 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029813 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028358 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020092 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022121 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016398 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8867 %
Double Excitation Contribution (+/-): 0.0935 % / 1.0199 %
||T1||/||T2|| : 9.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.524761 |
| 2 1 | 2 5 | 126 | | 0.813474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.0964 % / 1.3310 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.974473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039415 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.046140 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.029025 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027289 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026089 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
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= 0.354029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209408 5.698281
2 0.354161 9.637203
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= 0.354161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209408 5.698279
2 0.354161 9.637202
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.518862470404272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3341 %
Double Excitation Contribution (+/-): 0.0636 % / 0.6023 %
||T1||/||T2|| : 12.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834023 |
| 2 1 | 2 5 | 126 | | -0.523796 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029621 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028272 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020040 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022039 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016392 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8956 %
Double Excitation Contribution (+/-): 0.0926 % / 1.0118 %
||T1||/||T2|| : 9.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.524771 |
| 2 1 | 2 5 | 126 | | 0.813541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044001 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029757 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028015 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021333 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021018
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209490 5.700525
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.663532698354544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3368 %
Double Excitation Contribution (+/-): 0.0633 % / 0.6000 %
||T1||/||T2|| : 12.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.834067 |
| 2 1 | 2 5 | 126 | | -0.523773 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029510 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028219 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020007 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021991 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016384 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016288
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.539772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679700089 7.2918348687
2 0.4140580049 11.2670914574
3 0.5363122545 14.5937988124
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.605053141279697
@@ 3 2 -123.458965145241606
@@ 3 3 -123.336710895720557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8935 %
Double Excitation Contribution : 6.1065 %
||T1||/||T2|| : 3.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.953300 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111390 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099942 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082547 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064581 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058735 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4873 %
Double Excitation Contribution : 4.5127 %
||T1||/||T2|| : 4.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.947773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045506 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071646 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061456 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5214 %
Double Excitation Contribution : 11.4786 %
||T1||/||T2|| : 2.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.924275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.149444 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075499 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.097335 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.074543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067760
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= 0.536312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267973 7.291913
2 0.414061 11.267183
3 0.536317 14.593937
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.336705824118411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8935 %
Double Excitation Contribution : 6.1065 %
||T1||/||T2|| : 3.9212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.953300 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111390 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099943 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082546 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064581 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058735 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4873 %
Double Excitation Contribution : 4.5127 %
||T1||/||T2|| : 4.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.947774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045506 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071646 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061455 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5214 %
Double Excitation Contribution : 11.4786 %
||T1||/||T2|| : 2.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.924275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.149444 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075498 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.097335 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.074543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067760
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= 0.414061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268088 7.295041
2 0.414190 11.270686
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= 0.414190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268088 7.295039
2 0.414190 11.270683
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.458833148103452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9253 %
Double Excitation Contribution : 6.0747 %
||T1||/||T2|| : 3.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.953472 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110857 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099723 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082379 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064393 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058712 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5125 %
Double Excitation Contribution : 4.4875 %
||T1||/||T2|| : 4.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.947913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.043899 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045419 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071051 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061184 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042367
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268216 7.298518
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268216 7.298516
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.604807620537713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9590 %
Double Excitation Contribution : 6.0410 %
||T1||/||T2|| : 3.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.953664 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110288 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099526 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082195 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064195 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058705 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049157
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.539972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092930358 5.6951532102
2 0.3540284453 9.6336040462
3 0.5385115949 14.6536459101
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.663730114353058
@@ 3 2 -123.518994704876079
@@ 3 3 -123.334511555281807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0640 % / 0.6063 %
||T1||/||T2|| : 12.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834032 |
| 3 1 | 2 5 | 126 | | -0.523705 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029813 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028358 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020092 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022121 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016398 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8867 %
Double Excitation Contribution (+/-): 0.0935 % / 1.0199 %
||T1||/||T2|| : 9.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.524763 |
| 3 1 | 2 5 | 126 | | 0.813473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.0964 % / 1.3310 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.974472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039415 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.046140 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.029025 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027289 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026089 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
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= 0.538512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209293 5.695166
2 0.354029 9.633611
3 0.538512 14.653656
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.334511174429196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0640 % / 0.6063 %
||T1||/||T2|| : 12.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834032 |
| 3 1 | 2 5 | 126 | | -0.523705 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029813 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028358 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020092 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022121 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016398 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8867 %
Double Excitation Contribution (+/-): 0.0935 % / 1.0199 %
||T1||/||T2|| : 9.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.524761 |
| 3 1 | 2 5 | 126 | | 0.813474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.0964 % / 1.3310 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.974473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039415 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.046140 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.029025 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027289 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026089 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
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= 0.354029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209408 5.698281
2 0.354161 9.637203
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= 0.354161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209408 5.698279
2 0.354161 9.637202
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.518862470404443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3341 %
Double Excitation Contribution (+/-): 0.0636 % / 0.6023 %
||T1||/||T2|| : 12.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834023 |
| 3 1 | 2 5 | 126 | | -0.523796 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029621 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028272 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020040 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022039 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016392 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8956 %
Double Excitation Contribution (+/-): 0.0926 % / 1.0118 %
||T1||/||T2|| : 9.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.524771 |
| 3 1 | 2 5 | 126 | | 0.813541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044001 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029757 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028015 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021333 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021018
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209490 5.700525
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.663532698354544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3368 %
Double Excitation Contribution (+/-): 0.0633 % / 0.6000 %
||T1||/||T2|| : 12.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.834067 |
| 3 1 | 2 5 | 126 | | -0.523773 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029510 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028219 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020007 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021991 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016384 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016288
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.718308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589027690 12.4873795628
2 0.5923055526 16.1174539627
3 0.6770870527 18.4244759340
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.414120381152372
@@ 4 2 -123.280717597529161
@@ 4 3 -123.195936097494766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2463 %
Double Excitation Contribution : 18.7537 %
||T1||/||T2|| : 2.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.896645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.209327 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.192376 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.192376 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.159108 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.180273
Printed all double excitations greater than 0.086611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8971 %
Double Excitation Contribution : 85.1029 %
||T1||/||T2|| : 0.4184
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 | 112 | | -0.085174 |
| 3 2 | 1 1 | 81 | | -0.085174 |
| 4 1 | 1 5 | 65 | | 0.354864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.561314 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.446616 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.446616 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.077193
Printed all double excitations greater than 0.184502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3307 %
Double Excitation Contribution : 97.6693 %
||T1||/||T2|| : 0.1545
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 | 112 | | -0.106402 |
| 3 2 | 1 1 | 81 | | 0.106402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.645643 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.645643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.030533
Printed all double excitations greater than 0.197656
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= 0.677087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458997 12.489942
2 0.592756 16.129722
3 0.677570 18.437606
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= 0.677570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458996 12.489914
2 0.592751 16.129582
3 0.677564 18.437456
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.195459106308462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3378 %
Double Excitation Contribution : 18.6622 %
||T1||/||T2|| : 2.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.897160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.208503 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.191826 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.191826 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.158848 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.180375
Printed all double excitations greater than 0.086400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8421 %
Double Excitation Contribution : 85.1579 %
||T1||/||T2|| : 0.4175
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 | 112 | | -0.085359 |
| 3 2 | 1 1 | 81 | | -0.085359 |
| 4 1 | 1 5 | 65 | | 0.353934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.560982 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.447048 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.447048 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.212023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.077051
Printed all double excitations greater than 0.184562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3449 %
Double Excitation Contribution : 97.6551 %
||T1||/||T2|| : 0.1550
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 | 112 | | -0.106730 |
| 3 2 | 1 1 | 81 | | 0.106730 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.645557 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.645557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.030626
Printed all double excitations greater than 0.197641
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= 0.592751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459181 12.494951
2 0.593639 16.153730
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= 0.593639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459179 12.494902
2 0.593630 16.153486
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.279393435482120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5163 %
Double Excitation Contribution : 18.4837 %
||T1||/||T2|| : 2.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.898165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.206900 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190750 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.190750 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.158324 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.180573
Printed all double excitations greater than 0.085985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7369 %
Double Excitation Contribution : 85.2631 %
||T1||/||T2|| : 0.4157
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 | 112 | | -0.085735 |
| 3 2 | 1 1 | 81 | | -0.085735 |
| 4 1 | 1 5 | 65 | | 0.352122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.560354 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.447829 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.447829 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.213259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.076777
Printed all double excitations greater than 0.184676
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459451 12.502298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459451 12.502284
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.413572640357316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7773 %
Double Excitation Contribution : 18.2227 %
||T1||/||T2|| : 2.1184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.899631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.204582 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.189150 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.189150 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.157557 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.180862
Printed all double excitations greater than 0.085376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.723130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4605984034 12.5335201219
2 0.5551162802 15.1054823808
3 0.6831459706 18.5893474772
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.412424746755178
@@ 4 2 -123.317906870005785
@@ 4 3 -123.189877179583974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.0803 % / 1.0641 %
||T1||/||T2|| : 9.2943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043558 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038648 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032344 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028914 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7630 %
Double Excitation Contribution (+/-): 0.3426 % / 93.8945 %
||T1||/||T2|| : 0.2473
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 | 112 | | -0.142573 |
| 2 3 | 2 1 | 113 | | 0.084989 |
| 3 2 | 1 1 | 81 | | 0.142573 |
| 3 2 | 2 1 | 82 | | -0.084989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.569098 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477815 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477815 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.298024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.048012
Printed all double excitations greater than 0.194152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7770 %
Double Excitation Contribution (+/-): 0.3004 % / 85.9226 %
||T1||/||T2|| : 0.3997
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 | 112 | | -0.237530 |
| 3 2 | 1 1 | 81 | | -0.237530 |
| 4 1 | 1 5 | 65 | | 0.113249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.603812 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.603812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.074235
Printed all double excitations greater than 0.185713
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= 0.683146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460624 12.534206
2 0.555611 15.118953
3 0.683605 18.601826
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= 0.683605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460624 12.534204
2 0.555606 15.118810
3 0.683600 18.601704
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.189423093545912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8575 %
Double Excitation Contribution (+/-): 0.0801 % / 1.0624 %
||T1||/||T2|| : 9.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043509 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038625 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032329 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028895 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7830 %
Double Excitation Contribution (+/-): 0.3417 % / 93.8753 %
||T1||/||T2|| : 0.2477
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 | 112 | | -0.142812 |
| 2 3 | 2 1 | 113 | | 0.085168 |
| 3 2 | 1 1 | 81 | | 0.142812 |
| 3 2 | 2 1 | 82 | | -0.085168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.568584 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477969 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477969 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.298308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.048096
Printed all double excitations greater than 0.194131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8651 %
Double Excitation Contribution (+/-): 0.2997 % / 85.8352 %
||T1||/||T2|| : 0.4012
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 | 112 | | -0.238422 |
| 3 2 | 1 1 | 81 | | -0.238422 |
| 4 1 | 1 5 | 65 | | 0.113042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.603458 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.603458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.074472
Printed all double excitations greater than 0.185618
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= 0.555606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460704 12.536398
2 0.557098 15.159416
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= 0.557098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460704 12.536394
2 0.557083 15.158989
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.315940555278360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8641 %
Double Excitation Contribution (+/-): 0.0796 % / 1.0563 %
||T1||/||T2|| : 9.3293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043300 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038538 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032259 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028813 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8500 %
Double Excitation Contribution (+/-): 0.3395 % / 93.8105 %
||T1||/||T2|| : 0.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.143571 |
| 2 3 | 2 1 | 113 | | 0.085803 |
| 3 2 | 1 1 | 81 | | 0.143571 |
| 3 2 | 2 1 | 82 | | -0.085803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.567026 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.478327 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.478327 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.048373
Printed all double excitations greater than 0.194062
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460760 12.537914
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.412263277974134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.0792 % / 1.0530 %
||T1||/||T2|| : 9.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043199 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038493 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032224 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028772 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021282
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.4397706793
Total MP2 energy: -123.8511085129
Total CC2 energy: -123.8531402215
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2777277 | 7.55735 | 60954.175 | 97.34 |
| ^1A1 | 2 | 0.3395380 | 9.23930 | 74519.983 | 97.65 |
| ^1A1 | 3 | 0.4845695 | 13.18581 | 106350.701 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2541017 | 6.91446 | 55768.879 | 99.48 |
| ^3A1 | 2 | 0.3047355 | 8.29228 | 66881.716 | 99.58 |
| ^3A1 | 3 | 0.4475049 | 12.17723 | 98215.979 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2719355 | 7.39974 | 59682.940 | 96.67 |
| ^1B1 | 2 | 0.4160078 | 11.32015 | 91303.160 | 97.61 |
| ^1B1 | 3 | 0.5459493 | 14.85604 | 119822.014 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2082311 | 5.66626 | 45701.447 | 99.66 |
| ^3B1 | 2 | 0.3555321 | 9.67452 | 78030.283 | 99.45 |
| ^3B1 | 3 | 0.5423703 | 14.75865 | 119036.510 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2719355 | 7.39974 | 59682.940 | 96.67 |
| ^1B2 | 2 | 0.4160078 | 11.32015 | 91303.160 | 97.61 |
| ^1B2 | 3 | 0.5459493 | 14.85604 | 119822.014 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2082311 | 5.66626 | 45701.447 | 99.66 |
| ^3B2 | 2 | 0.3555321 | 9.67452 | 78030.283 | 99.45 |
| ^3B2 | 3 | 0.5423703 | 14.75865 | 119036.510 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4768442 | 12.97559 | 104655.213 | 96.14 |
| ^1A2 | 2 | 0.7870401 | 21.41645 | 172735.340 | 94.91 |
| ^1A2 | 3 | 0.7873881 | 21.42592 | 172811.709 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4636885 | 12.61760 | 101767.853 | 99.53 |
| ^3A2 | 2 | 0.7731260 | 21.03783 | 169681.539 | 98.67 |
| ^3A2 | 3 | 0.7859989 | 21.38812 | 172506.807 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5754125634
2 ^1A1 -123.5136021914
3 ^1A1 -123.3685707667
1 ^3A1 -123.5990385104
2 ^3A1 -123.5484046966
3 ^3A1 -123.4056352917
1 ^1B1 -123.5812047332
2 ^1B1 -123.4371324117
3 ^1B1 -123.3071909516
1 ^3B1 -123.6449091037
2 ^3B1 -123.4976080906
3 ^3B1 -123.3107699675
1 ^1B2 -123.5812047332
2 ^1B2 -123.4371324117
3 ^1B2 -123.3071909516
1 ^3B2 -123.6449091037
2 ^3B2 -123.4976080906
3 ^3B2 -123.3107699675
1 ^1A2 -123.3762959787
2 ^1A2 -123.0661000941
3 ^1A2 -123.0657521322
1 ^3A2 -123.3894517601
2 ^3A2 -123.0800142387
3 ^3A2 -123.0671413678
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.8531402215
Total CCSD energy: -123.8629976033
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2770037 | 7.53765 | 60795.282 | 95.85 |
| ^1A1 | 2 | 0.3368257 | 9.16549 | 73924.685 | 95.70 |
| ^1A1 | 3 | 0.4823609 | 13.12571 | 105865.979 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2550878 | 6.94129 | 55985.301 | 99.21 |
| ^3A1 | 2 | 0.3055280 | 8.31384 | 67055.643 | 99.28 |
| ^3A1 | 3 | 0.4474198 | 12.17491 | 98197.297 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2697457 | 7.34015 | 59202.329 | 94.65 |
| ^1B1 | 2 | 0.4154821 | 11.30584 | 91187.787 | 96.10 |
| ^1B1 | 3 | 0.5397721 | 14.68795 | 118466.288 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2094332 | 5.69897 | 45965.271 | 99.42 |
| ^3B1 | 2 | 0.3548919 | 9.65710 | 77889.759 | 99.04 |
| ^3B1 | 3 | 0.5399720 | 14.69338 | 118510.145 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2697457 | 7.34015 | 59202.329 | 94.65 |
| ^1B2 | 2 | 0.4154821 | 11.30584 | 91187.787 | 96.10 |
| ^1B2 | 3 | 0.5397721 | 14.68795 | 118466.288 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2094332 | 5.69897 | 45965.271 | 99.42 |
| ^3B2 | 2 | 0.3548919 | 9.65710 | 77889.759 | 99.04 |
| ^3B2 | 3 | 0.5399720 | 14.69338 | 118510.145 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4649301 | 12.65139 | 102040.362 | 87.40 |
| ^1A2 | 2 | 0.6321485 | 17.20164 | 138740.563 | 11.46 |
| ^1A2 | 3 | 0.7183081 | 19.54616 | 157650.405 | 5.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4615850 | 12.56037 | 101306.205 | 99.02 |
| ^3A2 | 2 | 0.6000159 | 16.32726 | 131688.256 | 8.94 |
| ^3A2 | 3 | 0.7231295 | 19.67736 | 158708.589 | 29.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5859939143
2 ^1A1 -123.5261719525
3 ^1A1 -123.3806367089
1 ^3A1 -123.6079098003
2 ^3A1 -123.5574696096
3 ^3A1 -123.4155777948
1 ^1B1 -123.5932519440
2 ^1B1 -123.4475154729
3 ^1B1 -123.3232254729
1 ^3B1 -123.6535644153
2 ^3B1 -123.5081057437
3 ^3B1 -123.3230256485
1 ^1B2 -123.5932519440
2 ^1B2 -123.4475154729
3 ^1B2 -123.3232254729
1 ^3B2 -123.6535644153
2 ^3B2 -123.5081057437
3 ^3B2 -123.3230256485
1 ^1A2 -123.3980674999
2 ^1A2 -123.2308490790
3 ^1A2 -123.1446894993
1 ^3A2 -123.4014125674
2 ^3A2 -123.2629817525
3 ^3A2 -123.1398680586
Total SCF energy: -123.4397706793
Total RSTAR energy: -123.8629976033
Total CC3 energy: -123.8730231502
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2749757 | 7.48247 | 60350.190 | 95.17 |
| ^1A1 | 2 | 0.3353677 | 9.12582 | 73604.693 | 95.26 |
| ^1A1 | 3 | 0.4800555 | 13.06297 | 105360.000 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2537908 | 6.90600 | 55700.631 | 99.08 |
| ^3A1 | 2 | 0.3053312 | 8.30848 | 67012.442 | 99.18 |
| ^3A1 | 3 | 0.4461428 | 12.14016 | 97917.018 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2682155 | 7.29852 | 58866.504 | 93.96 |
| ^1B1 | 2 | 0.4141900 | 11.27068 | 90904.197 | 95.51 |
| ^1B1 | 3 | 0.5363173 | 14.59394 | 117708.046 | 88.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2094905 | 5.70053 | 45977.839 | 99.34 |
| ^3B1 | 2 | 0.3541607 | 9.63720 | 77729.284 | 98.90 |
| ^3B1 | 3 | 0.5385120 | 14.65366 | 118189.716 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2682155 | 7.29852 | 58866.504 | 93.96 |
| ^1B2 | 2 | 0.4141900 | 11.27068 | 90904.197 | 95.51 |
| ^1B2 | 3 | 0.5363173 | 14.59394 | 117708.046 | 88.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2094905 | 5.70053 | 45977.839 | 99.34 |
| ^3B2 | 2 | 0.3541607 | 9.63720 | 77729.284 | 98.90 |
| ^3B2 | 3 | 0.5385120 | 14.65366 | 118189.716 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4594505 | 12.50228 | 100837.730 | 81.78 |
| ^1A2 | 2 | 0.5936297 | 16.15349 | 130286.662 | 14.74 |
| ^1A2 | 3 | 0.6775640 | 18.43746 | 148708.117 | 2.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4607599 | 12.53791 | 101125.102 | 98.87 |
| ^3A2 | 2 | 0.5570826 | 15.15899 | 122265.496 | 5.85 |
| ^3A2 | 3 | 0.6836001 | 18.60170 | 150032.869 | 13.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.5980474495
2 ^1A1 -123.5376554904
3 ^1A1 -123.3929676643
1 ^3A1 -123.6192323978
2 ^3A1 -123.5676919976
3 ^3A1 -123.4268803849
1 ^1B1 -123.6048076205
2 ^1B1 -123.4588331481
3 ^1B1 -123.3367058241
1 ^3B1 -123.6635326984
2 ^3B1 -123.5188624704
3 ^3B1 -123.3345111744
1 ^1B2 -123.6048076205
2 ^1B2 -123.4588331481
3 ^1B2 -123.3367058241
1 ^3B2 -123.6635326984
2 ^3B2 -123.5188624704
3 ^3B2 -123.3345111744
1 ^1A2 -123.4135726404
2 ^1A2 -123.2793934355
3 ^1A2 -123.1954591063
1 ^3A2 -123.4122632780
2 ^3A2 -123.3159405553
3 ^3A2 -123.1894230935
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 60632.584 15363.027
Date and time (Linux) : Wed Jan 22 13:56:33 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 50 minutes 39 seconds
Total wall time used in DALTON: 4 hours 16 minutes 5 seconds
Date and time (Linux) : Wed Jan 22 13:56:33 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink