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BSE-PES/Data/diatomics/BF/QZ/bf_bf-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:40:38 2020
Host name : nazare040.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 1.400
*******************************************************************
*********** 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 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 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 -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363
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 4.32 seconds
Total CPU time used in HERMIT: 4.64 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:40:39 2020
Host name : nazare040.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 1.19 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -122.343458829 5.09D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.970892
@ MULPOP B -0.65; F 0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.028969942 1.48D+00 -6.86D-01 5 1 1 0
Virial theorem: -V/T = 1.938950
@ MULPOP B -0.21; F 0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.085441072 3.16D-01 -5.65D-02 5 1 1 0
Virial theorem: -V/T = 1.957902
@ MULPOP B -0.19; F 0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.090962831 8.52D-02 -5.52D-03 5 1 1 0
Virial theorem: -V/T = 1.954893
@ MULPOP B -0.10; F 0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.091574036 1.88D-02 -6.11D-04 5 1 1 0
Virial theorem: -V/T = 1.955463
@ MULPOP B -0.08; F 0.08;
-----------------------------------------------------------------------------
@ 6 -123.091639462 4.14D-03 -6.54D-05 5 1 1 0
Virial theorem: -V/T = 1.955416
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 7 -123.091642644 6.70D-04 -3.18D-06 5 1 1 0
Virial theorem: -V/T = 1.955436
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 8 -123.091642719 9.06D-05 -7.51D-08 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 9 -123.091642720 1.07D-05 -1.09D-09 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 10 -123.091642720 1.20D-06 -1.18D-11 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 11 -123.091642720 3.25D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.091642720173 3.25D-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 -26.47057516 -7.68169509 -1.94643874 -0.99861440 -0.35161159
0.09936747 0.17012567 0.35217883 0.37824875 0.45903055
0.57393617 0.64789251 0.94748228 1.03996354 1.19861219
1.21959614 1.32703807 1.39871123 1.65114010 2.03867737
2.12019355 2.41332724 2.43823843 2.84087153 2.87148176
2 B1 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631
0.85076394 1.23097091 1.25344686 1.45003665 1.66284346
2.14841473 2.64525359 3.34956406 3.42033839 3.88795149
3.94366889 4.02093696 4.66511201 5.17088986 5.30918808
6.03151314
3 B2 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631
0.85076394 1.23097091 1.25344686 1.45003665 1.66284346
2.14841473 2.64525359 3.34956406 3.42033839 3.88795149
3.94366889 4.02093696 4.66511201 5.17088986 5.30918808
6.03151314
4 A2 0.37824875 1.03996354 1.19861219 2.12019355 2.41332724
3.42356721 3.69758823 4.09471490 5.03799784 5.60759231
7.07895496 11.79709961 12.61325824 15.10297788 16.21853642
31.54559661
E(LUMO) : 0.09936747 au (symmetry 1)
- E(HOMO) : -0.35161159 au (symmetry 1)
------------------------------------------
gap : 0.45097906 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.487 0.922
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.091642720173
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.234499863030
@ Final gradient norm: 0.000000324893
Date and time (Linux) : Wed Jan 22 09:40:40 2020
Host name : nazare040.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 0.0004 0.9891 -0.0659 0.0314 0.0018 -0.1119 0.0909
2 B :s 0.0012 0.0107 0.6591 -0.5819 0.6596 -0.6275 0.6534
3 B :s -0.0060 -0.0467 -0.2401 -0.0323 -0.1147 -3.4031 3.4120
4 B :s 0.0003 -0.0000 -0.3884 0.3990 0.0758 3.5514 -6.5630
5 B :s -0.0004 -0.0036 -0.1928 0.1993 0.3773 6.1074 -6.1286
6 B :pz 0.0012 0.1490 0.8130 -0.9191 -0.6977 0.2052 -0.2131
7 B :pz -0.0043 -0.1122 -0.3066 0.1379 0.0758 0.4805 0.1932
8 B :pz -0.0007 -0.0700 -0.4036 0.4395 0.1679 -2.1238 -3.0474
9 B :pz -0.0003 -0.0381 -0.2057 0.2387 0.1009 1.0274 1.5123
10 B :dxx 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419
11 B :dyy 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419
12 B :dzz -0.0001 0.0084 0.0251 -0.0359 -0.0047 0.1455 -0.1396
13 B :dxx 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904
14 B :dyy 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904
15 B :dzz 0.0001 -0.0236 0.0052 -0.0182 -0.0567 -1.0531 1.2378
16 B :dxx -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396
17 B :dyy -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396
18 B :dzz 0.0000 -0.0001 0.0048 -0.0118 -0.0501 -1.1783 1.3442
19 B :fxxz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297
20 B :fyyz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297
21 B :fzzz 0.0001 0.0065 0.0158 -0.0136 -0.0059 0.0132 0.0328
22 B :fxxz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412
23 B :fyyz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412
24 B :fzzz 0.0001 -0.0020 0.0072 -0.0084 -0.0105 0.2161 0.2576
25 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551
26 B :g500 0.0000 0.0001 0.0001 0.0012 0.0034 0.0969 -0.1102
27 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003
28 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551
29 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003
30 B :g500 -0.0001 0.0015 0.0013 -0.0030 0.0014 0.0444 -0.0432
31 F :s 1.0020 -0.0038 -0.0088 -0.0037 -0.0009 0.0075 0.0041
32 F :s 0.0120 0.0525 0.9685 0.1599 -0.1661 -0.0652 -0.0738
33 F :s 0.0010 0.0058 0.0009 0.0020 -0.0168 -0.1026 -0.1489
34 F :s 0.0016 -0.0145 -0.0202 0.2335 -0.0025 -0.1693 -0.0071
35 F :s -0.0061 0.0048 -0.1426 0.1781 0.1827 0.6306 2.3065
36 F :pz -0.0080 -0.0497 -0.2603 1.0477 0.0409 -0.1242 -0.0212
37 F :pz 0.0036 0.0141 0.0319 0.0024 -0.0069 0.0278 0.0473
38 F :pz -0.0015 -0.0214 -0.0968 -0.1922 0.0039 -0.0708 -0.3456
39 F :pz 0.0021 0.0074 0.0465 -0.1042 -0.0761 -0.1550 -0.6382
45 F :dzz -0.0004 0.0107 0.0129 -0.0177 -0.0109 -0.0087 -0.0176
46 F :dxx 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291
47 F :dyy 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291
48 F :dzz 0.0010 0.0091 0.0415 0.0108 -0.0210 -0.0640 -0.0325
52 F :fxxz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188
53 F :fyyz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188
54 F :fzzz 0.0002 0.0025 0.0056 0.0105 -0.0007 0.0048 0.0041
Orbital 8 9 10 11 12 13 14
1 B :s -0.0669 0.0000 0.2239 -0.1845 -0.2000 -0.2782 0.0000
2 B :s -0.0647 0.0000 0.7860 -0.4288 -0.9691 -1.7123 0.0000
3 B :s 0.0738 -0.0000 8.0436 -7.8537 -8.4627 -5.8322 0.0000
4 B :s 18.6078 -0.0000 -1.5905 23.7089 -12.4943 36.3261 -0.0000
5 B :s 2.9305 0.0000 -7.4686 7.2913 0.1403 4.8532 0.0000
6 B :pz -0.0196 0.0000 0.1765 -0.6116 -0.2602 0.1063 0.0000
7 B :pz 5.1702 -0.0000 0.4611 0.2892 -7.4089 8.0656 -0.0000
8 B :pz -2.1577 0.0000 7.6923 8.7085 8.9366 -7.7327 0.0000
9 B :pz 0.3037 -0.0000 -1.1509 -1.1384 0.4271 0.6565 -0.0000
10 B :dxx 0.0883 -0.1353 -0.3135 0.3419 0.1665 0.3989 -0.3019
11 B :dyy 0.0883 0.1353 -0.3135 0.3419 0.1665 0.3989 0.3019
12 B :dzz 0.1920 0.0000 -0.2432 0.3036 0.3858 0.3111 0.0000
13 B :dxx -1.2838 0.7580 2.1860 -3.3406 -0.4938 -3.4384 2.1664
14 B :dyy -1.2838 -0.7580 2.1860 -3.3406 -0.4938 -3.4384 -2.1664
15 B :dzz 0.2012 -0.0000 2.5208 -2.7405 -3.1028 -0.8080 -0.0000
16 B :dxx -1.5849 -0.6623 1.6419 -2.5720 0.0761 -2.3317 -0.5283
17 B :dyy -1.5849 0.6623 1.6419 -2.5720 0.0761 -2.3317 0.5283
18 B :dzz -0.2183 -0.0000 2.7685 -2.2044 2.0023 -1.3672 -0.0000
19 B :fxxz -0.0422 -0.0025 -0.0490 -0.0811 0.0205 0.0055 -0.0043
20 B :fyyz -0.0422 0.0025 -0.0490 -0.0811 0.0205 0.0055 0.0043
21 B :fzzz 0.0250 -0.0000 -0.0236 -0.0823 0.0329 0.0857 -0.0000
22 B :fxxz 0.8979 -0.0265 -0.3376 -0.4862 -1.6841 2.0373 0.2422
23 B :fyyz 0.8979 0.0265 -0.3376 -0.4862 -1.6841 2.0373 -0.2422
24 B :fzzz 1.1055 -0.0000 -0.2598 -0.4966 -1.5116 2.3341 -0.0000
25 B :g500 0.0466 -0.0635 -0.0946 0.1322 0.0183 0.1449 -0.1644
26 B :g500 0.0932 -0.0000 -0.1891 0.2645 0.0367 0.2898 -0.0000
27 B :g500 0.0420 -0.0675 -0.1924 0.2258 0.1894 0.1580 -0.1438
28 B :g500 0.0466 0.0635 -0.0946 0.1322 0.0183 0.1449 0.1644
29 B :g500 0.0420 0.0675 -0.1924 0.2258 0.1894 0.1580 0.1438
30 B :g500 0.0098 0.0000 -0.0906 0.0920 0.2017 0.0351 0.0000
31 F :s -0.0278 -0.0000 -0.0482 -0.0284 -0.0063 -0.0286 -0.0000
32 F :s -0.0663 -0.0000 -0.4062 -0.2870 0.0222 -0.2158 -0.0000
33 F :s 0.4285 -0.0000 0.6154 0.5173 -0.1819 0.3429 -0.0000
34 F :s -1.1706 -0.0000 0.1107 0.2767 1.0158 -0.5430 -0.0000
35 F :s -18.9397 0.0000 -13.6250 -11.7498 18.6510 -27.1678 0.0000
36 F :pz -0.1826 0.0000 -0.2033 0.0399 0.1203 0.2017 0.0000
37 F :pz -0.0250 0.0000 -0.1203 -0.1269 0.0123 0.0788 0.0000
38 F :pz 1.7809 0.0000 1.1612 1.1167 -1.8494 1.5942 0.0000
39 F :pz 3.7602 -0.0000 1.5533 2.0751 -10.0635 4.7029 -0.0000
40 F :dxx 0.0123 -0.0012 0.0171 0.0127 -0.0019 0.0123 0.0069
41 F :dyy 0.0123 0.0012 0.0171 0.0127 -0.0019 0.0123 -0.0069
42 F :dzz 0.0064 -0.0000 0.0140 0.0028 0.0107 0.0030 -0.0000
43 F :dxx 0.0272 -0.0041 0.0416 0.0388 0.0025 0.0269 0.0068
44 F :dyy 0.0272 0.0041 0.0416 0.0388 0.0025 0.0269 -0.0068
45 F :dzz 0.0342 -0.0000 0.0515 0.0357 -0.0655 0.0095 -0.0000
46 F :dxx 0.4443 0.0017 0.6188 0.5344 -0.1942 0.5262 -0.0294
47 F :dyy 0.4443 -0.0017 0.6188 0.5344 -0.1942 0.5262 0.0294
48 F :dzz 0.2076 -0.0000 0.4782 0.2593 0.5782 0.3576 -0.0000
52 F :fxxz -0.0635 -0.0038 -0.0689 -0.0684 0.0143 -0.0493 0.0054
53 F :fyyz -0.0635 0.0038 -0.0689 -0.0684 0.0143 -0.0493 -0.0054
54 F :fzzz -0.0492 0.0000 -0.0571 -0.0251 -0.0321 -0.0472 0.0000
56 F :g500 0.0121 -0.0000 0.0135 0.0109 -0.0071 0.0119 -0.0000
57 F :g500 0.0037 -0.0003 0.0116 0.0073 0.0049 0.0010 0.0023
59 F :g500 0.0037 0.0003 0.0116 0.0073 0.0049 0.0010 -0.0023
Orbital 15
10 B :dxx -0.1928
11 B :dyy 0.1928
13 B :dxx 1.0614
14 B :dyy -1.0614
16 B :dxx -0.2407
17 B :dyy 0.2407
22 B :fxxz -0.5686
23 B :fyyz 0.5686
25 B :g500 -0.0851
27 B :g500 -0.1468
28 B :g500 0.0851
29 B :g500 0.1468
46 F :dxx 0.2357
47 F :dyy -0.2357
52 F :fxxz -0.0422
53 F :fyyz 0.0422
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000
2 B :px 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000
3 B :px 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000
4 B :px 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000
5 B :dxz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 -0.0000
6 B :dxz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 0.0000
7 B :dxz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000
8 B :fxxx -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263
9 B :fxyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788
10 B :fxzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 0.0000
11 B :fxxx -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179
12 B :fxyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536
13 B :fxzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000
14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053
15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159
16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000
17 F :px -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000
18 F :px -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000
19 F :px 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000
20 F :px 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000
21 F :dxz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 0.0000
22 F :dxz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000
23 F :dxz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000
27 F :fxxx -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017
28 F :fxyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051
29 F :fxzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000
32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 -0.0000
Orbital 8 9 10 11
1 B :px 0.1796 -0.9237 -0.5313 0.1889
2 B :px -1.8620 4.1933 -2.3458 2.4932
3 B :px -5.2799 -7.0787 -4.4705 6.8030
4 B :px 0.2166 1.1702 0.3761 -0.2971
5 B :dxz -1.2084 -0.1069 0.4218 0.2482
6 B :dxz 3.1444 3.5859 -6.8049 2.8087
7 B :dxz -1.9389 0.9294 -0.7180 0.8409
8 B :fxxx 0.0924 0.0442 0.0483 -0.1703
9 B :fxyy 0.0924 0.0442 0.0483 -0.1703
10 B :fxzz -0.1988 0.2155 -0.1539 0.1364
11 B :fxxx 0.5526 1.2410 0.5275 -0.6919
12 B :fxyy 0.5526 1.2410 0.5275 -0.6919
13 B :fxzz -0.4898 2.4313 -1.3607 -0.4689
14 B :g500 -0.3793 -0.1509 0.3645 -0.1633
15 B :g500 -0.3793 -0.1509 0.3645 -0.1633
16 B :g500 -0.4979 -0.0510 0.2278 -0.1298
17 F :px -0.3158 -0.1855 0.5184 -0.4579
18 F :px -0.2753 1.0016 -1.6977 -1.2120
19 F :px 3.0999 -5.6145 9.1394 3.2143
20 F :px 3.5403 -3.5082 3.5800 -4.2367
21 F :dxz -0.0226 0.0254 -0.0113 0.0486
22 F :dxz 0.0506 0.0069 0.0691 -0.0235
23 F :dxz -1.2636 0.9190 -0.5950 2.2630
24 F :fxxx -0.0001 0.0089 -0.0129 -0.0195
25 F :fxyy -0.0001 0.0089 -0.0129 -0.0195
26 F :fxzz -0.0008 0.0044 -0.0146 -0.0112
27 F :fxxx -0.1005 0.3978 -0.6706 -0.4911
28 F :fxyy -0.1005 0.3978 -0.6706 -0.4911
29 F :fxzz 0.0069 0.3436 -0.5989 -0.7432
30 F :g500 -0.0129 0.0091 -0.0210 0.0103
31 F :g500 -0.0129 0.0091 -0.0210 0.0103
32 F :g500 -0.0250 0.0113 -0.0204 0.0344
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000
2 B :py 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000
3 B :py 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000
4 B :py 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000
5 B :dyz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 0.0000
6 B :dyz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 -0.0000
7 B :dyz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000
8 B :fxxy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788
9 B :fyyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263
10 B :fyzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 -0.0000
11 B :fxxy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536
12 B :fyyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179
13 B :fyzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000
14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159
15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053
16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000
17 F :py -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000
18 F :py -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000
19 F :py 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000
20 F :py 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000
21 F :dyz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 -0.0000
22 F :dyz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000
23 F :dyz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000
27 F :fxxy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051
28 F :fyyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017
29 F :fyzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000
32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 0.0000
Orbital 8 9 10 11
1 B :py 0.1796 -0.9237 -0.5313 0.1889
2 B :py -1.8620 4.1933 -2.3458 2.4932
3 B :py -5.2799 -7.0787 -4.4705 6.8030
4 B :py 0.2166 1.1702 0.3761 -0.2971
5 B :dyz -1.2084 -0.1069 0.4218 0.2482
6 B :dyz 3.1444 3.5859 -6.8049 2.8087
7 B :dyz -1.9389 0.9294 -0.7180 0.8409
8 B :fxxy 0.0924 0.0442 0.0483 -0.1703
9 B :fyyy 0.0924 0.0442 0.0483 -0.1703
10 B :fyzz -0.1988 0.2155 -0.1539 0.1364
11 B :fxxy 0.5526 1.2410 0.5275 -0.6919
12 B :fyyy 0.5526 1.2410 0.5275 -0.6919
13 B :fyzz -0.4898 2.4313 -1.3607 -0.4689
14 B :g500 -0.3793 -0.1509 0.3645 -0.1633
15 B :g500 -0.3793 -0.1509 0.3645 -0.1633
16 B :g500 -0.4979 -0.0510 0.2278 -0.1298
17 F :py -0.3158 -0.1855 0.5184 -0.4579
18 F :py -0.2753 1.0016 -1.6977 -1.2120
19 F :py 3.0999 -5.6145 9.1394 3.2143
20 F :py 3.5403 -3.5082 3.5800 -4.2367
21 F :dyz -0.0226 0.0254 -0.0113 0.0486
22 F :dyz 0.0506 0.0069 0.0691 -0.0235
23 F :dyz -1.2636 0.9190 -0.5950 2.2630
24 F :fxxy -0.0001 0.0089 -0.0129 -0.0195
25 F :fyyy -0.0001 0.0089 -0.0129 -0.0195
26 F :fyzz -0.0008 0.0044 -0.0146 -0.0112
27 F :fxxy -0.1005 0.3978 -0.6706 -0.4911
28 F :fyyy -0.1005 0.3978 -0.6706 -0.4911
29 F :fyzz 0.0069 0.3436 -0.5989 -0.7432
30 F :g500 -0.0129 0.0091 -0.0210 0.0103
31 F :g500 -0.0129 0.0091 -0.0210 0.0103
32 F :g500 -0.0250 0.0113 -0.0204 0.0344
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2705 -0.6038 -0.3856 0.2928 1.6105 -0.0000 -0.3312
2 B :dxy -1.5161 4.3328 2.1228 -3.3191 -6.2838 0.0000 0.0704
3 B :dxy 1.3247 -1.0565 -0.4815 0.3224 0.8061 -0.0000 -0.0499
4 B :fxyz 0.0050 -0.0087 -0.0009 -0.3182 0.2309 -0.0000 0.1312
5 B :fxyz 0.0530 0.4845 -1.1372 -1.1051 0.3250 -0.0000 -0.8042
6 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 -0.2889 0.0379
7 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 0.2889 0.0379
8 B :g500 0.1350 -0.2876 -0.2937 -0.0311 0.8077 -0.0000 -0.9546
9 F :dxy 0.0025 0.0139 -0.0071 0.0119 0.0064 -0.0000 0.0312
10 F :dxy 0.0081 0.0135 0.0070 0.1116 0.0124 -0.0000 -0.0724
11 F :dxy -0.0035 -0.0588 0.4714 2.3950 -0.8917 0.0000 1.3966
12 F :fxyz -0.0020 -0.0030 0.0108 0.0196 -0.0183 -0.0000 0.0256
13 F :fxyz 0.0075 0.0108 -0.0844 -0.2500 0.1087 -0.0000 -0.3808
14 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 0.0018 0.0294
15 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 -0.0018 0.0294
16 F :g500 0.0005 0.0046 -0.0048 0.0022 -0.0008 -0.0000 0.0328
Orbital 8 9 10
1 B :dxy 0.1852 0.1111 0.4341
2 B :dxy 1.8463 5.3488 1.0679
3 B :dxy -0.0958 -0.5097 -0.0398
4 B :fxyz 1.5504 -0.4407 0.3415
5 B :fxyz 0.4796 -0.0928 0.5171
6 B :g500 -0.1920 -0.6930 -0.0372
7 B :g500 -0.1920 -0.6930 -0.0372
8 B :g500 0.7321 -0.8411 0.0003
9 F :dxy 0.0157 0.0160 0.1935
10 F :dxy 0.1863 -0.0385 -0.0041
11 F :dxy -2.3986 0.5659 -1.7635
12 F :fxyz -0.0227 0.0153 -0.0740
13 F :fxyz 0.3805 -0.3537 1.0637
14 F :g500 0.0013 0.0093 0.1210
15 F :g500 0.0013 0.0093 0.1210
16 F :g500 -0.0579 0.0195 0.1101
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 09:40:40 2020
Host name : nazare040.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 : -123.5035377597126569
Iter. 1: Coupled cluster CC2 energy : -123.5035052355109002
Iter. 2: Coupled cluster CC2 energy : -123.5052818102966228
Iter. 3: Coupled cluster CC2 energy : -123.5054504928729244
Iter. 4: Coupled cluster CC2 energy : -123.5053876781324647
Iter. 5: Coupled cluster CC2 energy : -123.5053842620127824
Iter. 6: Coupled cluster CC2 energy : -123.5053871179072047
Iter. 7: Coupled cluster CC2 energy : -123.5053869811797966
Iter. 8: Coupled cluster CC2 energy : -123.5053869093659671
Iter. 9: Coupled cluster CC2 energy : -123.5053869302826257
Iter. 10: Coupled cluster CC2 energy : -123.5053869342587660
CC2 energy converged to within 0.10D-07 is -123.505386934259
Final 2-norm of the CC vector function: 2.27194802D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total MP2 energy: -123.5035377597
Total CC2 energy: -123.5053869343
+--------------------------------------------+
! 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 0.2718258748 7.3967583172
2 0.3374060637 9.1812860328
3 0.4821507506 13.1199893207
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.233561059465316
@@ 1 2 -123.167980870605760
@@ 1 3 -123.023236183696611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3937 %
Double Excitation Contribution : 2.6063 %
||T1||/||T2|| : 6.1129
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 | | 0.971073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.079121 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.052167 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.048842 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.049128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6734 %
Double Excitation Contribution : 2.3266 %
||T1||/||T2|| : 6.4792
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 | | 0.972795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060313 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.083504 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.037725 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3766 %
Double Excitation Contribution : 2.6234 %
||T1||/||T2|| : 6.0925
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 | | 0.976935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.042501 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.070684 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034477 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.037413 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.045678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032394
--------------------------
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 0.2496050999 6.7921002751
2 0.3024151562 8.2291350076
3 0.4449534127 12.1077982672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.255781834322633
@@ 1 2 -123.202971778010294
@@ 1 3 -123.060433521607990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4849 %
Double Excitation Contribution (+/-): 0.0862 % / 0.4288 %
||T1||/||T2|| : 13.8977
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 | | 0.955541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027401 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024435 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018681 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014780 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5830 %
Double Excitation Contribution (+/-): 0.0504 % / 0.3666 %
||T1||/||T2|| : 15.4532
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 | | 0.964903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031019 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017071 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015370 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022918 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.013103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.012915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4571 %
Double Excitation Contribution (+/-): 0.0785 % / 0.4644 %
||T1||/||T2|| : 13.5352
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 | | 0.957919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036910 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.021915 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014736
*******************************************************************************
--------------------------
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 0.2710712649 7.3762243373
2 0.4281486627 11.6505177606
3 0.5416003291 14.7376946436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.234315669364477
@@ 2 2 -123.077238271526497
@@ 2 3 -122.963786605152151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6617 %
Double Excitation Contribution : 3.3383 %
||T1||/||T2|| : 5.3810
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 | | 0.971938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085737 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077659 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.061918 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.042384 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6798 %
Double Excitation Contribution : 2.3202 %
||T1||/||T2|| : 6.4885
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 | | 0.966605 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4161 %
Double Excitation Contribution : 3.5839 %
||T1||/||T2|| : 5.1868
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 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043955 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.071512 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068511 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.053287 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.052995 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051540 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.038704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037862
*******************************************************************************
--------------------------
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 0.2165899999 5.8937137026
2 0.3608201987 9.8184170565
3 0.5370268858 14.6132449204
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.288796934385999
@@ 2 2 -123.144566735597436
@@ 2 3 -122.968360048464817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6460 %
Double Excitation Contribution (+/-): 0.0529 % / 0.3011 %
||T1||/||T2|| : 16.7785
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 | | 0.857642 |
| 2 1 | 2 5 | 126 | | -0.483650 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019597 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021002 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.013221 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014879 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.012069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4709 %
Double Excitation Contribution (+/-): 0.0731 % / 0.4560 %
||T1||/||T2|| : 13.7112
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 | | 0.490047 |
| 2 1 | 2 5 | 126 | | 0.836520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025329 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019727 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017038 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015466 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5021 %
||T1||/||T2|| : 13.1045
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 | | 0.974823 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.026384 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.029724 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.019033 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.015607 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016760 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015218
*******************************************************************************
--------------------------
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 0.2710712649 7.3762243373
2 0.4281486627 11.6505177606
3 0.5416003291 14.7376946436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.234315669364548
@@ 3 2 -123.077238271526724
@@ 3 3 -122.963786605152592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6617 %
Double Excitation Contribution : 3.3383 %
||T1||/||T2|| : 5.3810
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 | | 0.971938 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085737 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077659 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.061918 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.042384 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6798 %
Double Excitation Contribution : 2.3202 %
||T1||/||T2|| : 6.4885
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 | | 0.966605 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4161 %
Double Excitation Contribution : 3.5839 %
||T1||/||T2|| : 5.1868
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 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043955 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.071512 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068511 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.053287 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.052995 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051540 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.038704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037862
*******************************************************************************
--------------------------
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 0.2165899999 5.8937137026
2 0.3608201987 9.8184170565
3 0.5370268858 14.6132449204
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.288796934386014
@@ 3 2 -123.144566735597692
@@ 3 3 -122.968360048465172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6460 %
Double Excitation Contribution (+/-): 0.0529 % / 0.3011 %
||T1||/||T2|| : 16.7785
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 | | 0.857642 |
| 3 1 | 2 5 | 126 | | -0.483650 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019597 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021002 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.013221 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014879 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.012069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4709 %
Double Excitation Contribution (+/-): 0.0731 % / 0.4560 %
||T1||/||T2|| : 13.7112
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 | | 0.490047 |
| 3 1 | 2 5 | 126 | | 0.836520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025329 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019727 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017038 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015466 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5021 %
||T1||/||T2|| : 13.1045
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 | | 0.974823 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.026384 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.029724 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.019033 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.015607 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016760 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015218
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4740491022 12.8995322549
2 0.8364469351 22.7608789226
3 0.8381164708 22.8063093007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.031337832037366
@@ 4 2 -122.668939999147739
@@ 4 3 -122.667270463418674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2268 %
Double Excitation Contribution : 3.7732 %
||T1||/||T2|| : 5.0500
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 | | 0.978008 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075756 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.045421 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.045420 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.045552 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069191 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.053093 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.063765 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.043800 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.039513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0306 %
Double Excitation Contribution : 5.9694 %
||T1||/||T2|| : 3.9689
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 | | -0.623289 |
| 2 3 | 2 1 | 113 | | 0.230399 |
| 3 2 | 1 1 | 81 | | -0.623272 |
| 3 2 | 2 1 | 82 | | 0.230395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.118470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7665 %
Double Excitation Contribution : 4.2335 %
||T1||/||T2|| : 4.7562
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 | | 0.623935 |
| 2 3 | 2 1 | 113 | | -0.241789 |
| 3 2 | 1 1 | 81 | | -0.623983 |
| 3 2 | 2 1 | 82 | | 0.241803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.030886 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.030879 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.009522 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009552 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016162 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014996 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009522 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.009551 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016161 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014995 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016162 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014996 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009521 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.009551 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016161 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014995 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.009521 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009551 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009700 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.019289 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015012 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.020848 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.011213 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.017555 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.014159 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.014256 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.034062 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.009700 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.033900 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.016275 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.028178 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.021296 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.031745 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.023013 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.014344 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.012420 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.011254 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.009593 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.009921 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.008984 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.011254 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.008778 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.009035 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010513 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | -0.009641 |
| 4 1 1 1 | 1 45 4 5 | 49 265 | 88613 | -0.009214 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.009700 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.033898 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.016274 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.028174 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.021294 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.031743 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.023011 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.014343 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.012419 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009911 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.008863 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010514 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009642 |
| 3 1 2 1 | 30 26 1 4 | 110 191 | 78166 | 0.009214 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.019286 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015011 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.020847 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.011212 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.017554 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.014158 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.014255 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.028174 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.023001 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.035012 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026385 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.015086 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.014817 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.008984 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.011253 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.008778 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.009034 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009700 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.028178 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.023003 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.035014 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.026386 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.015088 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.014818 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009912 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.008864 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.034059 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.011253 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.009592 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.009921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.008230
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606974962 12.5362165727
2 0.8253129259 22.4579071213
3 0.8363037276 22.7569820467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.044689438094807
@@ 4 2 -122.680074008315202
@@ 4 3 -122.669083206705238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5413 %
Double Excitation Contribution (+/-): 0.0605 % / 0.3982 %
||T1||/||T2|| : 14.7315
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 | | 0.991363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.025222 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.023879 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019005 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016812 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.016114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6112 %
Double Excitation Contribution (+/-): 0.4073 % / 0.9815 %
||T1||/||T2|| : 8.4264
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 | | -0.610409 |
| 2 3 | 2 1 | 113 | | 0.274735 |
| 3 2 | 1 1 | 81 | | -0.610490 |
| 3 2 | 2 1 | 82 | | 0.274763 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.015181 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.015151 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005416 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006694 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.008255 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004810 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007781 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.008256 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004811 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007782 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005414 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006693 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008428 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.009226 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006495 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007205 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.009286 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.009992 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.005368 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007711 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008455 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.006663 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.006812 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.006167 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006878 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013141 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.016001 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005138 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.004727 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.013425 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.016148 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.006253 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.007845 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011575 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005316 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.009592 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012407 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014840 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010443 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010959 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.007115 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006878 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005701 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005977 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005440 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.005401 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.005486 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005489 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.004894 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005067 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.004726 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.013424 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.016145 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.006252 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.007843 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011575 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.009591 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014838 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010957 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006877 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005976 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006097 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.005043 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007314 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (+) 89044 | -0.004762 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012405 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005068 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008427 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.009225 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006494 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007204 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.009285 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.009991 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005367 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.007710 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008453 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.006662 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.006811 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006166 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006877 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013190 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.010932 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016714 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012941 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007349 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.007241 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005315 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005489 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.004893 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013191 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.010934 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016716 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012943 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.007350 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.007241 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006099 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.005044 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007316 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (+) 78597 | 0.004763 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.013139 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.015999 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005137 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005439 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.005401 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.005485 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010441 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.007114 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.004714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0297 %
Double Excitation Contribution (+/-): 0.4479 % / 1.5224 %
||T1||/||T2|| : 7.0536
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 | | -0.630791 |
| 2 3 | 2 1 | 113 | | 0.245559 |
| 3 2 | 1 1 | 81 | | 0.630809 |
| 3 2 | 2 1 | 82 | | -0.245564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.061400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028073
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 : -123.5053869342587660
Iter. 1: Coupled cluster CCSD energy : -123.5105714648868940
Iter. 2: Coupled cluster CCSD energy : -123.5158891583035938
Iter. 3: Coupled cluster CCSD energy : -123.5155119395042220
Iter. 4: Coupled cluster CCSD energy : -123.5153601458924726
Iter. 5: Coupled cluster CCSD energy : -123.5153739273601872
Iter. 6: Coupled cluster CCSD energy : -123.5153734331684348
Iter. 7: Coupled cluster CCSD energy : -123.5153730175449169
Iter. 8: Coupled cluster CCSD energy : -123.5153731150520571
Iter. 9: Coupled cluster CCSD energy : -123.5153731650947577
Iter. 10: Coupled cluster CCSD energy : -123.5153731710529854
CCSD energy converged to within 0.10D-07 is -123.515373171053
Final 2-norm of the CC vector function: 6.77842485D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.5053869343
Total CCSD energy: -123.5153731711
+--------------------------------------------+
! 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 0.2709421445 7.3727107932
2 0.3345402304 9.1033027439
3 0.4797164689 13.0537491458
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.244431026533789
@@ 1 2 -123.180832940622750
@@ 1 3 -123.035656702200981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9517 %
Double Excitation Contribution : 4.0483 %
||T1||/||T2|| : 4.8684
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 | | 0.964275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087031 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070141 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073271 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.065873 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043230 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7775 %
Double Excitation Contribution : 4.2225 %
||T1||/||T2|| : 4.7626
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 | | 0.964416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.082932 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105186 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057291 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071625 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4194 %
Double Excitation Contribution : 4.5806 %
||T1||/||T2|| : 4.5641
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.051634 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.100022 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047540 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.049483 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042805
--------------------------
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 0.2503225466 6.8116229921
2 0.3029042285 8.2424433413
3 0.4446361863 12.0991660983
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.265050624448179
@@ 1 2 -123.212468942526286
@@ 1 3 -123.070736984780922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2261 %
Double Excitation Contribution (+/-): 0.0883 % / 0.6855 %
||T1||/||T2|| : 11.3235
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 | | 0.956996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034945 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029344 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023247 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020516 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2940 %
Double Excitation Contribution (+/-): 0.0476 % / 0.6584 %
||T1||/||T2|| : 11.8593
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 | | 0.966544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040795 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025962 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022467 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029517 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1122 %
Double Excitation Contribution (+/-): 0.0780 % / 0.8098 %
||T1||/||T2|| : 10.5658
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 | | 0.957360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.047936 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031719 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021345 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020872 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018845
*******************************************************************************
--------------------------
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 0.2687112509 7.3120050907
2 0.4274119395 11.6304705025
3 0.5360932796 14.5878402048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.246661920117575
@@ 2 2 -123.087961231520737
@@ 2 3 -122.979279891406605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6822 %
Double Excitation Contribution : 5.3178 %
||T1||/||T2|| : 4.2196
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 | | 0.961010 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.100788 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.099361 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078742 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060912 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.059888 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2981 %
Double Excitation Contribution : 3.7019 %
||T1||/||T2|| : 5.1003
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 | | 0.959179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.044194 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040665 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.056263 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.039933 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.044194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2951 %
Double Excitation Contribution : 7.7049 %
||T1||/||T2|| : 3.4610
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 | | 0.945784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.117459 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.057946 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.116320 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.062569 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.085773 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.073465 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.060493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
*******************************************************************************
--------------------------
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 0.2173023805 5.9130985661
2 0.3600697987 9.7979976344
3 0.5344703471 14.5436779634
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.298070790531227
@@ 2 2 -123.155303372369147
@@ 2 3 -122.980902823966929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3923 %
Double Excitation Contribution (+/-): 0.0530 % / 0.5547 %
||T1||/||T2|| : 12.7886
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 | | 0.859705 |
| 2 1 | 2 5 | 126 | | -0.477639 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027675 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.029564 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020251 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021427 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.017645 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0876 %
Double Excitation Contribution (+/-): 0.0735 % / 0.8388 %
||T1||/||T2|| : 10.4213
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 | | 0.480384 |
| 2 1 | 2 5 | 126 | | 0.839864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039139 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028812 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026163 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019859 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024504 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.019247 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8773 %
Double Excitation Contribution (+/-): 0.0754 % / 1.0473 %
||T1||/||T2|| : 9.3848
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 | | 0.972906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.021609 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035530 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.043712 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027605 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024559 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025245 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
*******************************************************************************
--------------------------
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 0.2687112509 7.3120050907
2 0.4274119395 11.6304705025
3 0.5360932796 14.5878402049
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.246661920117575
@@ 3 2 -123.087961231520609
@@ 3 3 -122.979279891405938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6822 %
Double Excitation Contribution : 5.3178 %
||T1||/||T2|| : 4.2196
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 | | 0.961010 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.100788 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.099361 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078742 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060912 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.059888 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2981 %
Double Excitation Contribution : 3.7019 %
||T1||/||T2|| : 5.1003
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 | | 0.959179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.044194 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040665 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.056263 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.039933 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.044194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2951 %
Double Excitation Contribution : 7.7049 %
||T1||/||T2|| : 3.4610
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 | | 0.945784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.117459 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.057946 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.116320 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.062569 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.085773 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.073465 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.060493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
*******************************************************************************
--------------------------
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 0.2173023805 5.9130985661
2 0.3600697987 9.7979976344
3 0.5344703471 14.5436779634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.298070790531241
@@ 3 2 -123.155303372369005
@@ 3 3 -122.980902823966304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3923 %
Double Excitation Contribution (+/-): 0.0530 % / 0.5547 %
||T1||/||T2|| : 12.7886
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 | | 0.859705 |
| 3 1 | 2 5 | 126 | | -0.477639 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027675 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.029564 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020251 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021427 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.017645 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0876 %
Double Excitation Contribution (+/-): 0.0735 % / 0.8388 %
||T1||/||T2|| : 10.4213
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 | | 0.480384 |
| 3 1 | 2 5 | 126 | | 0.839864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039139 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028812 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026163 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019859 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024504 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.019247 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8773 %
Double Excitation Contribution (+/-): 0.0754 % / 1.0473 %
||T1||/||T2|| : 9.3848
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 | | 0.972906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.021609 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035530 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.043712 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027605 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024559 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025245 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
*******************************************************************************
--------------------------
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 0.4638898037 12.6230836785
2 0.6502333575 17.6937497158
3 0.7363050359 20.0358792265
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.051483367393672
@@ 4 2 -122.865139813599413
@@ 4 3 -122.779068135193057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3612 %
Double Excitation Contribution : 10.6388 %
||T1||/||T2|| : 2.8982
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 | | 0.941544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.137055 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.128777 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.128777 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.114970 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085379 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.072359 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.074612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3249 %
Double Excitation Contribution : 91.6751 %
||T1||/||T2|| : 0.3013
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 | | 0.093442 |
| 3 2 | 1 1 | 81 | | 0.093442 |
| 4 1 | 1 5 | 65 | | 0.235896 |
| 4 1 | 3 5 | 67 | | -0.074853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.600266 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.460996 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.460996 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.203743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.057706
Printed all double excitations greater than 0.191494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3877 %
Double Excitation Contribution : 96.6123 %
||T1||/||T2|| : 0.1873
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 | | -0.128316 |
| 3 2 | 1 1 | 81 | | 0.128316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642509 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.036811
Printed all double excitations greater than 0.196583
*******************************************************************************
--------------------------
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 0.4584120632 12.4740267771
2 0.6210079215 16.8984851493
3 0.7418259361 20.1861105633
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.056961107893784
@@ 4 2 -122.894365249557111
@@ 4 3 -122.773547234982033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0527 %
Double Excitation Contribution (+/-): 0.0637 % / 0.8837 %
||T1||/||T2|| : 10.2255
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 | | 0.989095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038527 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037359 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030584 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.026400 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020745 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7197 %
Double Excitation Contribution (+/-): 0.2527 % / 93.0276 %
||T1||/||T2|| : 0.2684
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 | | 0.158600 |
| 2 3 | 2 1 | 113 | | -0.083971 |
| 3 2 | 1 1 | 81 | | -0.158600 |
| 3 2 | 2 1 | 82 | | 0.083971 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.587097 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.472464 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.472464 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.267164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.051845
Printed all double excitations greater than 0.193163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1664 %
Double Excitation Contribution (+/-): 0.2434 % / 81.5902 %
||T1||/||T2|| : 0.4712
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 | | 0.278814 |
| 3 2 | 1 1 | 81 | | 0.278814 |
| 4 1 | 1 5 | 65 | | 0.094648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.587661 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.587661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.085244
Printed all double excitations greater than 0.180924
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 : -123.5153731710529854
Iter. 1: Coupled cluster CC3 energy : -123.5246616398049895
Iter. 2: Coupled cluster CC3 energy : -123.5247194948633762
Iter. 3: Coupled cluster CC3 energy : -123.5249537952973782
Iter. 4: Coupled cluster CC3 energy : -123.5249850614725347
Iter. 5: Coupled cluster CC3 energy : -123.5249757296937929
Iter. 6: Coupled cluster CC3 energy : -123.5249764857549621
Iter. 7: Coupled cluster CC3 energy : -123.5249766209090154
Iter. 8: Coupled cluster CC3 energy : -123.5249765311030217
Iter. 9: Coupled cluster CC3 energy : -123.5249765401549951
CC3 energy converged to within 0.10D-07 is -123.524976540155
Final 2-norm of the CC vector function: 4.63601524D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.5153731711
Total CC3 energy: -123.5249765402
+--------------------------------------------+
! 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= 0.479716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690948168 7.3224424497
2 0.3330993350 9.0640939851
3 0.4778041456 13.0017121830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.255881723325217
@@ 1 2 -123.191877205144337
@@ 1 3 -123.047172394555844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2366 %
Double Excitation Contribution : 4.7634 %
||T1||/||T2|| : 4.4714
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 | | 0.960280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097750 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073767 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077734 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073498 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3227 %
Double Excitation Contribution : 4.6773 %
||T1||/||T2|| : 4.5144
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 | | 0.962576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088644 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109961 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059663 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074160 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5124 %
Double Excitation Contribution : 5.4876 %
||T1||/||T2|| : 4.1501
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 | | 0.961940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053708 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105670 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049472 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050960 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.066185 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.051698 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.051698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046851
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= 0.477804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269096 7.322466
2 0.333100 9.064109
3 0.477805 13.001743
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.047171257969623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2366 %
Double Excitation Contribution : 4.7634 %
||T1||/||T2|| : 4.4714
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 | | 0.960281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097750 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073767 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077734 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073498 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3227 %
Double Excitation Contribution : 4.6773 %
||T1||/||T2|| : 4.5144
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 | | 0.962575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088644 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109961 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059663 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074160 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5124 %
Double Excitation Contribution : 5.4876 %
||T1||/||T2|| : 4.1501
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 | | 0.961940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053708 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105670 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049472 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050960 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.066185 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.051698 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.051698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046851
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= 0.333100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269221 7.325885
2 0.333175 9.066145
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.191801832701842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2737 %
Double Excitation Contribution : 4.7263 %
||T1||/||T2|| : 4.4898
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 | | 0.960498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097116 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073564 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077499 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073114 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043577 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3423 %
Double Excitation Contribution : 4.6577 %
||T1||/||T2|| : 4.5244
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 | | 0.962664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088343 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109724 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059569 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074088 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043163
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269274 7.327324
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.255702335131971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2882 %
Double Excitation Contribution : 4.7118 %
||T1||/||T2|| : 4.4970
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 | | 0.960579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096865 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073480 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077413 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.072964 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043575 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043413
--------------------------
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= 0.444636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492667014 6.7828919838
2 0.3028494512 8.2409527736
3 0.4436896662 12.0734099758
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.275709838710441
@@ 1 2 -123.222127088985360
@@ 1 3 -123.081286873998280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.1075 % / 0.7966 %
||T1||/||T2|| : 10.4690
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 | | 0.957432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037988 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031701 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024445 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021260 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1975 %
Double Excitation Contribution (+/-): 0.0576 % / 0.7449 %
||T1||/||T2|| : 11.1183
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 | | 0.968160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044146 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027030 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024336 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030243 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9532 %
Double Excitation Contribution (+/-): 0.0935 % / 0.9533 %
||T1||/||T2|| : 9.7226
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 | | 0.957774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.053125 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033413 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023390 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
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= 0.443690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249267 6.782895
2 0.302849 8.240949
3 0.443690 12.073410
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 -123.081286857340771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.1075 % / 0.7966 %
||T1||/||T2|| : 10.4690
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 | | 0.957432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037988 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031701 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024445 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021260 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1975 %
Double Excitation Contribution (+/-): 0.0576 % / 0.7449 %
||T1||/||T2|| : 11.1183
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 | | 0.968160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044146 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027030 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024336 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030243 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9532 %
Double Excitation Contribution (+/-): 0.0935 % / 0.9533 %
||T1||/||T2|| : 9.7226
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 | | 0.957774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.053125 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033413 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023390 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020463
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= 0.302849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249356 6.785322
2 0.302880 8.241783
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.222096570712367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1008 %
Double Excitation Contribution (+/-): 0.1068 % / 0.7924 %
||T1||/||T2|| : 10.4983
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 | | 0.957444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037844 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031591 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024393 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021234 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2010 %
Double Excitation Contribution (+/-): 0.0571 % / 0.7418 %
||T1||/||T2|| : 11.1429
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 | | 0.968108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044008 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026995 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024277 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030213 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017877
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249395 6.786380
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.275581650326245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.1065 % / 0.7901 %
||T1||/||T2|| : 10.5136
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 | | 0.957454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037769 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031538 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024371 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021218 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
*******************************************************************************
--------------------------
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= 0.536093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671737849 7.2701685104
2 0.4261183875 11.5952711604
3 0.5333441119 14.5130315462
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.257802755304496
@@ 2 2 -123.098858152682681
@@ 2 3 -122.991632428210664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9328 %
Double Excitation Contribution : 6.0672 %
||T1||/||T2|| : 3.9347
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 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111959 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104699 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083056 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065535 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061063 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
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 | | 0.956653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047095 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067514 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044465 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0190 %
Double Excitation Contribution : 9.9810 %
||T1||/||T2|| : 3.0032
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 | | 0.933525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137704 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139535 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.070466 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.097515 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.079498 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189757
Printed all double excitations greater than 0.063186
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= 0.533344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267175 7.270215
2 0.426121 11.595331
3 0.533347 14.513116
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.991629317384081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9328 %
Double Excitation Contribution : 6.0672 %
||T1||/||T2|| : 3.9347
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 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111959 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104700 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083056 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065535 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061063 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
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 | | 0.956653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047095 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067514 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044464 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0190 %
Double Excitation Contribution : 9.9810 %
||T1||/||T2|| : 3.0032
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 | | 0.933526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137703 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139535 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.070466 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.097515 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.079498 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189757
Printed all double excitations greater than 0.063186
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= 0.426121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267253 7.272334
2 0.426214 11.597878
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.098762344132126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9604 %
Double Excitation Contribution : 6.0396 %
||T1||/||T2|| : 3.9443
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 | | 0.957211 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111492 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104490 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082901 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065369 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061037 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193866
Printed all double excitations greater than 0.049151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7649 %
Double Excitation Contribution : 4.2351 %
||T1||/||T2|| : 4.7552
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 | | 0.956763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047024 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041606 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.066989 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044277 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041159
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267362 7.275288
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267362 7.275286
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 -123.257614692606424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9968 %
Double Excitation Contribution : 6.0032 %
||T1||/||T2|| : 3.9570
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 | | 0.957417 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110878 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104244 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082693 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065151 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061019 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049003
*******************************************************************************
--------------------------
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= 0.534470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172297310 5.9111216716
2 0.3594889381 9.7821916126
3 0.5332848582 14.5114191706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.307746809171007
@@ 2 2 -123.165487602102559
@@ 2 3 -122.991691681925261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6336 %
||T1||/||T2|| : 11.9472
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 | | 0.861135 |
| 2 1 | 2 5 | 126 | | -0.474075 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030802 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031195 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021507 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023090 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018011 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.0880 % / 0.9737 %
||T1||/||T2|| : 9.6533
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 | | 0.476765 |
| 2 1 | 2 5 | 126 | | 0.841023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6490 %
Double Excitation Contribution (+/-): 0.0902 % / 1.2608 %
||T1||/||T2|| : 8.5452
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 | | 0.971939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038452 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.047574 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028929 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026244 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026091 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
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= 0.533285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217230 5.911126
2 0.359489 9.782193
3 0.533285 14.511423
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 -122.991691539734148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6336 %
||T1||/||T2|| : 11.9472
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 | | 0.861136 |
| 2 1 | 2 5 | 126 | | -0.474074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030802 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031195 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021507 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023090 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018011 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.0880 % / 0.9737 %
||T1||/||T2|| : 9.6533
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 | | 0.476763 |
| 2 1 | 2 5 | 126 | | 0.841024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6490 %
Double Excitation Contribution (+/-): 0.0902 % / 1.2608 %
||T1||/||T2|| : 8.5452
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 | | 0.971939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038452 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.047574 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028929 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026244 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026091 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
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= 0.359489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217310 5.913295
2 0.359585 9.784793
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.165391993696630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3086 %
Double Excitation Contribution (+/-): 0.0617 % / 0.6297 %
||T1||/||T2|| : 11.9845
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 | | 0.861157 |
| 2 1 | 2 5 | 126 | | -0.474122 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030619 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031104 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021453 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023013 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018004 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9461 %
Double Excitation Contribution (+/-): 0.0873 % / 0.9666 %
||T1||/||T2|| : 9.6895
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 | | 0.476732 |
| 2 1 | 2 5 | 126 | | 0.841108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043714 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030239 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027879 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021657 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020532
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217370 5.914942
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.307606413888834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3113 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6273 %
||T1||/||T2|| : 12.0086
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 | | 0.861207 |
| 2 1 | 2 5 | 126 | | -0.474088 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030508 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031043 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021415 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022964 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.017995 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
*******************************************************************************
--------------------------
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= 0.536093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671737849 7.2701685104
2 0.4261183875 11.5952711604
3 0.5333441119 14.5130315462
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.257802755304482
@@ 3 2 -123.098858152682709
@@ 3 3 -122.991632428210650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9328 %
Double Excitation Contribution : 6.0672 %
||T1||/||T2|| : 3.9347
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 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111959 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104699 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083056 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065535 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061063 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
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 | | 0.956653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047095 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067514 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044465 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0190 %
Double Excitation Contribution : 9.9810 %
||T1||/||T2|| : 3.0032
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 | | 0.933525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137704 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139535 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.070466 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.097515 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.079498 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189757
Printed all double excitations greater than 0.063186
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= 0.533344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267175 7.270215
2 0.426121 11.595331
3 0.533347 14.513116
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.991629317384081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9328 %
Double Excitation Contribution : 6.0672 %
||T1||/||T2|| : 3.9347
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 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111959 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104700 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083056 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065535 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061063 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7452 %
Double Excitation Contribution : 4.2548 %
||T1||/||T2|| : 4.7437
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 | | 0.956653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047095 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067514 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044464 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0190 %
Double Excitation Contribution : 9.9810 %
||T1||/||T2|| : 3.0032
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 | | 0.933526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137703 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139535 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.070466 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.097515 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.079498 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.189757
Printed all double excitations greater than 0.063186
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= 0.426121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267253 7.272334
2 0.426214 11.597878
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.098762344132140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9604 %
Double Excitation Contribution : 6.0396 %
||T1||/||T2|| : 3.9443
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 | | 0.957211 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111492 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104490 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082901 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065369 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061037 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193866
Printed all double excitations greater than 0.049151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7649 %
Double Excitation Contribution : 4.2351 %
||T1||/||T2|| : 4.7552
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 | | 0.956763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047024 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041606 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.066989 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044277 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041159
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267362 7.275288
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267362 7.275286
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 -123.257614692606396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9968 %
Double Excitation Contribution : 6.0032 %
||T1||/||T2|| : 3.9570
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 | | 0.957417 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110878 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104244 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082693 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065151 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061019 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049003
*******************************************************************************
--------------------------
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= 0.534470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172297310 5.9111216716
2 0.3594889381 9.7821916126
3 0.5332848582 14.5114191706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.307746809171007
@@ 3 2 -123.165487602102544
@@ 3 3 -122.991691681925275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6336 %
||T1||/||T2|| : 11.9472
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 | | 0.861135 |
| 3 1 | 2 5 | 126 | | -0.474075 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030802 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031195 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021507 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023090 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018011 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.0880 % / 0.9737 %
||T1||/||T2|| : 9.6533
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 | | 0.476765 |
| 3 1 | 2 5 | 126 | | 0.841023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6490 %
Double Excitation Contribution (+/-): 0.0902 % / 1.2608 %
||T1||/||T2|| : 8.5452
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 | | 0.971939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038452 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.047574 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028929 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026244 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026091 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
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= 0.533285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217230 5.911126
2 0.359489 9.782193
3 0.533285 14.511423
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 -122.991691539734148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6336 %
||T1||/||T2|| : 11.9472
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 | | 0.861136 |
| 3 1 | 2 5 | 126 | | -0.474074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030802 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031195 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021507 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023090 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018011 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.0880 % / 0.9737 %
||T1||/||T2|| : 9.6533
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 | | 0.476763 |
| 3 1 | 2 5 | 126 | | 0.841024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6490 %
Double Excitation Contribution (+/-): 0.0902 % / 1.2608 %
||T1||/||T2|| : 8.5452
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 | | 0.971939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038452 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.047574 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028929 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026244 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026091 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
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= 0.359489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217310 5.913295
2 0.359585 9.784793
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.165391993696616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3086 %
Double Excitation Contribution (+/-): 0.0617 % / 0.6297 %
||T1||/||T2|| : 11.9845
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 | | 0.861157 |
| 3 1 | 2 5 | 126 | | -0.474122 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030619 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031104 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021453 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023013 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018004 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9461 %
Double Excitation Contribution (+/-): 0.0873 % / 0.9666 %
||T1||/||T2|| : 9.6895
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 | | 0.476732 |
| 3 1 | 2 5 | 126 | | 0.841108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043714 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030239 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027879 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021657 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020532
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217370 5.914942
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.307606413888834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3113 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6273 %
||T1||/||T2|| : 12.0086
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 | | 0.861207 |
| 3 1 | 2 5 | 126 | | -0.474088 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030508 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031043 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021415 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022964 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.017995 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
*******************************************************************************
--------------------------
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= 0.736305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4592884227 12.4978737324
2 0.6089260912 16.5697218219
3 0.6938035391 18.8793546691
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.065688117487809
@@ 4 2 -122.916050448999570
@@ 4 3 -122.831173001038280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9436 %
Double Excitation Contribution : 15.0564 %
||T1||/||T2|| : 2.3752
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 | | 0.917538 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.180343 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.162059 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.162059 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134788 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.184330
Printed all double excitations greater than 0.077605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5505 %
Double Excitation Contribution : 89.4495 %
||T1||/||T2|| : 0.3434
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 | | 0.074413 |
| 3 2 | 1 1 | 81 | | 0.074413 |
| 4 1 | 1 5 | 65 | | 0.296004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.603594 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.442849 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.442849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.064963
Printed all double excitations greater than 0.189155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7516 %
Double Excitation Contribution : 98.2484 %
||T1||/||T2|| : 0.1335
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 | | -0.091857 |
| 3 2 | 1 1 | 81 | | 0.091857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644968 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.026469
Printed all double excitations greater than 0.198241
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= 0.693804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459360 12.499828
2 0.609415 16.583039
3 0.694305 18.893003
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= 0.694305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459359 12.499806
2 0.609410 16.582885
3 0.694299 18.892846
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 -122.830677202405553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0104 %
Double Excitation Contribution : 14.9896 %
||T1||/||T2|| : 2.3814
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 | | 0.917906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.179642 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.161618 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.161618 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134615 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.184402
Printed all double excitations greater than 0.077433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5156 %
Double Excitation Contribution : 89.4844 %
||T1||/||T2|| : 0.3428
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 | | 0.074574 |
| 3 2 | 1 1 | 81 | | 0.074574 |
| 4 1 | 1 5 | 65 | | 0.295271 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.603104 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.443305 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.443305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.064856
Printed all double excitations greater than 0.189192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7617 %
Double Excitation Contribution : 98.2383 %
||T1||/||T2|| : 0.1339
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 | | -0.092126 |
| 3 2 | 1 1 | 81 | | 0.092126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644894 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.026546
Printed all double excitations greater than 0.198230
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= 0.609410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459497 12.503536
2 0.610344 16.608308
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= 0.610344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459495 12.503499
2 0.610334 16.608038
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.914642342639453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1369 %
Double Excitation Contribution : 14.8631 %
||T1||/||T2|| : 2.3933
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 | | 0.918600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.178311 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.160786 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.160786 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134246 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184539
Printed all double excitations greater than 0.077105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4514 %
Double Excitation Contribution : 89.5486 %
||T1||/||T2|| : 0.3416
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 | | 0.074896 |
| 3 2 | 1 1 | 81 | | 0.074896 |
| 4 1 | 1 5 | 65 | | 0.293886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.602204 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.444105 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.444105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.064657
Printed all double excitations greater than 0.189260
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459721 12.509639
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459720 12.509630
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 -123.065256069194376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3435 %
Double Excitation Contribution : 14.6565 %
||T1||/||T2|| : 2.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.919733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.176163 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.159409 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.159409 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.133644 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.184763
Printed all double excitations greater than 0.076568
*******************************************************************************
--------------------------
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= 0.741826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576911299 12.4544091843
2 0.5760950299 15.6763432013
3 0.7000688277 19.0498418442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.067285410286658
@@ 4 2 -122.948881510211152
@@ 4 3 -122.824907712447029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8911 %
Double Excitation Contribution (+/-): 0.0765 % / 1.0324 %
||T1||/||T2|| : 9.4435
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 | | 0.988314 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042851 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039492 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032355 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028405 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021155 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4635 %
Double Excitation Contribution (+/-): 0.2921 % / 95.2444 %
||T1||/||T2|| : 0.2161
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 | | 0.128838 |
| 2 3 | 2 1 | 113 | | -0.068248 |
| 3 2 | 1 1 | 81 | | -0.128838 |
| 3 2 | 2 1 | 82 | | 0.068248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.601954 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468177 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468177 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.262030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.042254
Printed all double excitations greater than 0.195486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2663 %
Double Excitation Contribution (+/-): 0.2668 % / 89.4668 %
||T1||/||T2|| : 0.3382
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 | | 0.198706 |
| 3 2 | 1 1 | 81 | | 0.198706 |
| 4 1 | 1 5 | 65 | | 0.115019 |
| 4 1 | 2 5 | 66 | | 0.069062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.613342 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.613342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.064082
Printed all double excitations greater than 0.189456
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= 0.700069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457710 12.454913
2 0.576617 15.690551
3 0.700554 19.063053
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= 0.700554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457710 12.454914
2 0.576611 15.690396
3 0.700549 19.062916
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 -122.824427239133939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.0764 % / 1.0306 %
||T1||/||T2|| : 9.4517
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 | | 0.988324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042801 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039466 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032338 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028386 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021153 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4818 %
Double Excitation Contribution (+/-): 0.2915 % / 95.2267 %
||T1||/||T2|| : 0.2166
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 | | 0.129100 |
| 2 3 | 2 1 | 113 | | -0.068405 |
| 3 2 | 1 1 | 81 | | -0.129100 |
| 3 2 | 2 1 | 82 | | 0.068405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.601409 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468397 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468397 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.262295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.042341
Printed all double excitations greater than 0.195467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3152 %
Double Excitation Contribution (+/-): 0.2661 % / 89.4187 %
||T1||/||T2|| : 0.3391
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 | | 0.199314 |
| 3 2 | 1 1 | 81 | | 0.199314 |
| 4 1 | 1 5 | 65 | | 0.114871 |
| 4 1 | 2 5 | 66 | | 0.069182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.613129 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.613129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.064235
Printed all double excitations greater than 0.189404
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= 0.576611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457766 12.456448
2 0.578068 15.730034
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= 0.578068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457766 12.456449
2 0.578053 15.729609
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 -122.946924033954147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.0759 % / 1.0249 %
||T1||/||T2|| : 9.4782
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 | | 0.988356 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042596 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039374 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032264 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028307 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021146 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5336 %
Double Excitation Contribution (+/-): 0.2901 % / 95.1763 %
||T1||/||T2|| : 0.2179
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 | | 0.129786 |
| 2 3 | 2 1 | 113 | | -0.068943 |
| 3 2 | 1 1 | 81 | | -0.129786 |
| 3 2 | 2 1 | 82 | | 0.068943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.599702 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468966 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468966 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.263535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.042584
Printed all double excitations greater than 0.195414
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457820 12.457916
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.067156519789194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9047 %
Double Excitation Contribution (+/-): 0.0755 % / 1.0198 %
||T1||/||T2|| : 9.5025
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 | | 0.988384 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042423 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039295 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032199 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028239 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021137 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020932
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.0916427202
Total MP2 energy: -123.5035377597
Total CC2 energy: -123.5053869343
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2718259 | 7.39676 | 59658.883 | 97.39 |
| ^1A1 | 2 | 0.3374061 | 9.18129 | 74052.071 | 97.67 |
| ^1A1 | 3 | 0.4821508 | 13.11999 | 105819.857 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2496051 | 6.79210 | 54781.987 | 99.48 |
| ^3A1 | 2 | 0.3024152 | 8.22914 | 66372.454 | 99.58 |
| ^3A1 | 3 | 0.4449534 | 12.10780 | 97655.985 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2710713 | 7.37622 | 59493.265 | 96.66 |
| ^1B1 | 2 | 0.4281487 | 11.65052 | 93967.769 | 97.68 |
| ^1B1 | 3 | 0.5416003 | 14.73769 | 118867.531 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2165900 | 5.89371 | 47536.010 | 99.65 |
| ^3B1 | 2 | 0.3608202 | 9.81842 | 79190.879 | 99.47 |
| ^3B1 | 3 | 0.5370269 | 14.61324 | 117863.777 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2710713 | 7.37622 | 59493.265 | 96.66 |
| ^1B2 | 2 | 0.4281487 | 11.65052 | 93967.769 | 97.68 |
| ^1B2 | 3 | 0.5416003 | 14.73769 | 118867.531 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2165900 | 5.89371 | 47536.010 | 99.65 |
| ^3B2 | 2 | 0.3608202 | 9.81842 | 79190.879 | 99.47 |
| ^3B2 | 3 | 0.5370269 | 14.61324 | 117863.777 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4740491 | 12.89953 | 104041.751 | 96.23 |
| ^1A2 | 2 | 0.8364469 | 22.76088 | 183578.881 | 94.03 |
| ^1A2 | 3 | 0.8381165 | 22.80631 | 183945.302 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4606975 | 12.53622 | 101111.412 | 99.54 |
| ^3A2 | 2 | 0.8253129 | 22.45791 | 181135.249 | 98.61 |
| ^3A2 | 3 | 0.8363037 | 22.75698 | 183547.451 | 98.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2335610595
2 ^1A1 -123.1679808706
3 ^1A1 -123.0232361837
1 ^3A1 -123.2557818343
2 ^3A1 -123.2029717780
3 ^3A1 -123.0604335216
1 ^1B1 -123.2343156694
2 ^1B1 -123.0772382715
3 ^1B1 -122.9637866052
1 ^3B1 -123.2887969344
2 ^3B1 -123.1445667356
3 ^3B1 -122.9683600485
1 ^1B2 -123.2343156694
2 ^1B2 -123.0772382715
3 ^1B2 -122.9637866052
1 ^3B2 -123.2887969344
2 ^3B2 -123.1445667356
3 ^3B2 -122.9683600485
1 ^1A2 -123.0313378320
2 ^1A2 -122.6689399991
3 ^1A2 -122.6672704634
1 ^3A2 -123.0446894381
2 ^3A2 -122.6800740083
3 ^3A2 -122.6690832067
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.5053869343
Total CCSD energy: -123.5153731711
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2709421 | 7.37271 | 59464.927 | 95.95 |
| ^1A1 | 2 | 0.3345402 | 9.10330 | 73423.093 | 95.78 |
| ^1A1 | 3 | 0.4797165 | 13.05375 | 105285.594 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2503225 | 6.81162 | 54939.448 | 99.23 |
| ^3A1 | 2 | 0.3029042 | 8.24244 | 66479.793 | 99.29 |
| ^3A1 | 3 | 0.4446362 | 12.09917 | 97586.362 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2687113 | 7.31201 | 58975.302 | 94.68 |
| ^1B1 | 2 | 0.4274119 | 11.63047 | 93806.077 | 96.30 |
| ^1B1 | 3 | 0.5360933 | 14.58784 | 117658.874 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2173024 | 5.91310 | 47692.359 | 99.39 |
| ^3B1 | 2 | 0.3600698 | 9.79800 | 79026.186 | 99.09 |
| ^3B1 | 3 | 0.5344703 | 14.54368 | 117302.681 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2687113 | 7.31201 | 58975.302 | 94.68 |
| ^1B2 | 2 | 0.4274119 | 11.63047 | 93806.077 | 96.30 |
| ^1B2 | 3 | 0.5360933 | 14.58784 | 117658.874 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2173024 | 5.91310 | 47692.359 | 99.39 |
| ^3B2 | 2 | 0.3600698 | 9.79800 | 79026.186 | 99.09 |
| ^3B2 | 3 | 0.5344703 | 14.54368 | 117302.681 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4638898 | 12.62308 | 101812.043 | 89.36 |
| ^1A2 | 2 | 0.6502334 | 17.69375 | 142709.725 | 8.32 |
| ^1A2 | 3 | 0.7363050 | 20.03588 | 161600.275 | 3.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4584121 | 12.47403 | 100609.818 | 99.05 |
| ^3A2 | 2 | 0.6210079 | 16.89849 | 136295.483 | 6.72 |
| ^3A2 | 3 | 0.7418259 | 20.18611 | 162811.972 | 18.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2444310265
2 ^1A1 -123.1808329406
3 ^1A1 -123.0356567022
1 ^3A1 -123.2650506244
2 ^3A1 -123.2124689425
3 ^3A1 -123.0707369848
1 ^1B1 -123.2466619201
2 ^1B1 -123.0879612315
3 ^1B1 -122.9792798914
1 ^3B1 -123.2980707905
2 ^3B1 -123.1553033724
3 ^3B1 -122.9809028240
1 ^1B2 -123.2466619201
2 ^1B2 -123.0879612315
3 ^1B2 -122.9792798914
1 ^3B2 -123.2980707905
2 ^3B2 -123.1553033724
3 ^3B2 -122.9809028240
1 ^1A2 -123.0514833674
2 ^1A2 -122.8651398136
3 ^1A2 -122.7790681352
1 ^3A2 -123.0569611079
2 ^3A2 -122.8943652496
3 ^3A2 -122.7735472350
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.5153731711
Total CC3 energy: -123.5249765402
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2692742 | 7.32732 | 59098.856 | 95.29 |
| ^1A1 | 2 | 0.3331747 | 9.06614 | 73123.395 | 95.34 |
| ^1A1 | 3 | 0.4778053 | 13.00174 | 104866.137 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2493949 | 6.78638 | 54735.851 | 99.10 |
| ^3A1 | 2 | 0.3028800 | 8.24178 | 66474.469 | 99.20 |
| ^3A1 | 3 | 0.4436897 | 12.07341 | 97378.629 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2673618 | 7.27529 | 58679.142 | 94.00 |
| ^1B1 | 2 | 0.4262142 | 11.59788 | 93543.203 | 95.76 |
| ^1B1 | 3 | 0.5333472 | 14.51312 | 117056.184 | 90.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2173701 | 5.91494 | 47707.228 | 99.31 |
| ^3B1 | 2 | 0.3595845 | 9.78479 | 78919.685 | 98.95 |
| ^3B1 | 3 | 0.5332850 | 14.51142 | 117042.528 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2673618 | 7.27529 | 58679.142 | 94.00 |
| ^1B2 | 2 | 0.4262142 | 11.59788 | 93543.203 | 95.76 |
| ^1B2 | 3 | 0.5333472 | 14.51312 | 117056.184 | 90.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2173701 | 5.91494 | 47707.228 | 99.31 |
| ^3B2 | 2 | 0.3595845 | 9.78479 | 78919.685 | 98.95 |
| ^3B2 | 3 | 0.5332850 | 14.51142 | 117042.528 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4597205 | 12.50963 | 100896.980 | 85.34 |
| ^1A2 | 2 | 0.6103342 | 16.60804 | 133952.872 | 10.45 |
| ^1A2 | 3 | 0.6942993 | 18.89285 | 152381.090 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4578200 | 12.45792 | 100479.879 | 98.90 |
| ^3A2 | 2 | 0.5780525 | 15.72961 | 126867.860 | 4.53 |
| ^3A2 | 3 | 0.7005493 | 19.06292 | 153752.798 | 10.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2557023351
2 ^1A1 -123.1918018327
3 ^1A1 -123.0471712580
1 ^3A1 -123.2755816503
2 ^3A1 -123.2220965707
3 ^3A1 -123.0812868573
1 ^1B1 -123.2576146926
2 ^1B1 -123.0987623441
3 ^1B1 -122.9916293174
1 ^3B1 -123.3076064139
2 ^3B1 -123.1653919937
3 ^3B1 -122.9916915397
1 ^1B2 -123.2576146926
2 ^1B2 -123.0987623441
3 ^1B2 -122.9916293174
1 ^3B2 -123.3076064139
2 ^3B2 -123.1653919937
3 ^3B2 -122.9916915397
1 ^1A2 -123.0652560692
2 ^1A2 -122.9146423426
3 ^1A2 -122.8306772024
1 ^3A2 -123.0671565198
2 ^3A2 -122.9469240340
3 ^3A2 -122.8244272391
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57524.052 14490.730
Date and time (Linux) : Wed Jan 22 13:42:11 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 58 minutes 51 seconds
Total wall time used in DALTON: 4 hours 1 minute 33 seconds
Date and time (Linux) : Wed Jan 22 13:42:11 2020
Host name : nazare040.cluster
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