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BSE-PES/Data/diatomics/BF/QZ/bf_bf-18.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 09:41:26 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.24544074 0.62384809 2.08093324
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 4.30 seconds
Total CPU time used in HERMIT: 4.62 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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:41:27 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -123.587019846 3.19D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993309
@ MULPOP B -0.09; F 0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.948907088 8.24D-01 -3.62D-01 5 1 1 0
Virial theorem: -V/T = 1.977955
@ MULPOP B -0.22; F 0.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.972629972 2.23D-01 -2.37D-02 5 1 1 0
Virial theorem: -V/T = 1.988146
@ MULPOP B -0.28; F 0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.975695329 7.71D-02 -3.07D-03 5 1 1 0
Virial theorem: -V/T = 1.985473
@ MULPOP B -0.23; F 0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.976123997 1.49D-02 -4.29D-04 5 1 1 0
Virial theorem: -V/T = 1.986228
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 6 -123.976161210 2.53D-03 -3.72D-05 5 1 1 0
Virial theorem: -V/T = 1.986161
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 7 -123.976162497 3.87D-04 -1.29D-06 5 1 1 0
Virial theorem: -V/T = 1.986175
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 8 -123.976162519 6.03D-05 -2.20D-08 5 1 1 0
Virial theorem: -V/T = 1.986173
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 9 -123.976162519 8.78D-06 -4.73D-10 5 1 1 0
Virial theorem: -V/T = 1.986173
@ MULPOP B -0.22; F 0.22;
-----------------------------------------------------------------------------
@ 10 -123.976162519 9.74D-07 -5.00D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.976162519360 9.74D-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 -26.43928757 -7.63810749 -1.88226761 -0.97551430 -0.36918476
0.10814114 0.16483974 0.35170965 0.37606080 0.46716101
0.56474522 0.63522157 0.94312907 1.05186907 1.20150205
1.21246346 1.28251896 1.41900678 1.49740255 2.03173017
2.05535325 2.32981068 2.41719752 2.50517254 2.80165698
2 B1 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585
0.77851041 1.22536779 1.23835101 1.49420117 1.53328217
2.08689670 2.55572901 3.03861826 3.34362577 3.82325534
3.94958454 4.08753439 4.69552615 4.95875320 5.07876017
5.52009826
3 B2 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585
0.77851041 1.22536779 1.23835101 1.49420117 1.53328217
2.08689670 2.55572901 3.03861826 3.34362577 3.82325534
3.94958454 4.08753439 4.69552615 4.95875320 5.07876017
5.52009826
4 A2 0.37606080 1.05186907 1.20150205 2.03173017 2.41719752
3.41249742 3.78242078 3.87857207 5.06751461 5.54244781
6.30330859 11.80268414 12.41198002 14.93699455 15.95428858
31.48772786
E(LUMO) : 0.10591758 au (symmetry 2)
- E(HOMO) : -0.36918476 au (symmetry 1)
------------------------------------------
gap : 0.47510234 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.366 0.871
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.976162519360
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.976162519360
@ Final gradient norm: 0.000000973555
Date and time (Linux) : Wed Jan 22 09:41:28 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0000 1.0011 -0.0327 0.0123 -0.0048 -0.1021 -0.1167
2 B :s 0.0002 0.0227 0.4414 -0.4963 0.6718 -0.6038 -0.7842
3 B :s -0.0024 -0.0132 0.0081 -0.1069 -0.1448 -3.5489 -3.8337
4 B :s 0.0007 -0.0039 -0.2602 0.3193 0.1499 2.7846 5.6179
5 B :s -0.0001 -0.0070 -0.1245 0.1670 0.3415 6.3782 5.8407
6 B :pz 0.0005 0.0479 0.4995 -0.5770 -0.6353 0.2374 0.1272
7 B :pz -0.0020 -0.0341 -0.0737 -0.0078 0.0023 0.0956 -0.4985
8 B :pz 0.0002 -0.0208 -0.2352 0.2866 0.0953 -2.1961 3.1624
9 B :pz -0.0001 -0.0123 -0.1261 0.1524 0.0969 1.0161 -1.5197
10 B :dxx 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624
11 B :dyy 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624
12 B :dzz -0.0000 0.0013 0.0227 -0.0266 -0.0074 0.1218 0.1795
13 B :dxx -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664
14 B :dyy -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664
15 B :dzz -0.0000 -0.0088 0.0010 -0.0257 -0.0417 -1.2184 -1.3294
16 B :dxx -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493
17 B :dyy -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493
18 B :dzz 0.0001 -0.0002 0.0033 -0.0077 -0.0446 -1.2798 -1.2483
19 B :fxxz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248
20 B :fyyz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248
21 B :fzzz 0.0001 0.0015 0.0089 -0.0081 -0.0025 0.0067 -0.0217
22 B :fxxz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890
23 B :fyyz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890
24 B :fzzz 0.0000 -0.0010 0.0030 -0.0079 -0.0015 0.1535 -0.3049
25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564
26 B :g500 0.0000 -0.0001 -0.0017 0.0023 0.0034 0.0900 0.1128
27 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118
28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564
29 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118
30 B :g500 -0.0000 0.0004 0.0029 -0.0028 -0.0001 0.0475 0.0536
31 F :s 1.0019 -0.0013 -0.0107 -0.0002 -0.0001 0.0053 -0.0004
32 F :s 0.0088 0.0119 0.9105 0.2541 -0.1283 -0.0945 0.0854
33 F :s 0.0004 0.0034 0.0134 -0.0072 -0.0142 -0.1237 0.0516
34 F :s -0.0016 -0.0020 -0.0996 0.1596 0.0360 0.0171 0.1244
35 F :s -0.0046 -0.0010 -0.0783 0.1307 0.0509 1.5331 -0.8022
36 F :pz -0.0053 -0.0116 -0.2100 0.9516 0.1033 -0.1035 -0.0005
37 F :pz 0.0032 0.0064 0.0069 0.0056 0.0037 0.0021 0.0333
38 F :pz -0.0012 -0.0259 0.0344 -0.1544 -0.0390 -0.1077 -0.1563
39 F :pz 0.0013 0.0013 0.0332 -0.0866 -0.0275 -0.4472 0.3620
45 F :dzz 0.0005 0.0009 0.0017 -0.0064 -0.0025 -0.0158 0.0076
46 F :dxx 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682
47 F :dyy 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682
48 F :dzz 0.0009 0.0054 0.0120 0.0115 -0.0025 -0.0443 0.0129
52 F :fxxz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224
53 F :fyyz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224
54 F :fzzz 0.0002 0.0023 -0.0006 0.0069 0.0012 -0.0070 0.0282
Orbital 8 9 10 11 12 13 14
1 B :s -0.1428 0.0000 0.1401 -0.2799 0.0614 -0.3144 0.0000
2 B :s -0.4488 0.0000 0.4183 -0.7752 0.3044 -1.6873 0.0000
3 B :s -3.7858 -0.0000 5.8297 -9.9016 2.5249 -10.4699 0.0000
4 B :s 15.2445 0.0000 1.2650 21.7410 6.2942 26.9564 -0.0000
5 B :s 3.2119 0.0000 -7.0057 7.3837 -1.2645 4.8160 -0.0000
6 B :pz -0.0554 0.0000 0.0557 -0.5611 0.2272 0.5952 -0.0000
7 B :pz 2.7418 -0.0000 0.5464 -0.5729 4.6325 3.3151 0.0000
8 B :pz -1.3381 0.0000 8.5954 8.0674 -7.1900 -6.3200 -0.0000
9 B :pz 0.3923 -0.0000 -1.1303 -1.1570 -0.3516 0.6488 0.0000
10 B :dxx 0.1995 0.1326 -0.1969 0.4424 0.0156 0.4672 -0.3180
11 B :dyy 0.1995 -0.1326 -0.1969 0.4424 0.0156 0.4672 0.3180
12 B :dzz 0.1705 -0.0000 -0.1755 0.3839 -0.2753 0.2166 0.0000
13 B :dxx -1.7544 -0.7582 1.4853 -3.5904 -0.2426 -3.6062 2.2080
14 B :dyy -1.7544 0.7582 1.4853 -3.5904 -0.2426 -3.6062 -2.2080
15 B :dzz -0.3415 0.0000 2.4590 -2.9832 2.7953 -2.1179 -0.0000
16 B :dxx -1.5231 0.6622 1.4322 -2.5014 0.3286 -2.1076 -0.5385
17 B :dyy -1.5231 -0.6622 1.4322 -2.5014 0.3286 -2.1076 0.5385
18 B :dzz -0.1205 0.0000 2.8569 -2.2968 -1.1594 -1.0561 -0.0000
19 B :fxxz -0.0025 -0.0005 -0.0521 -0.0510 -0.0092 0.0780 -0.0166
20 B :fyyz -0.0025 0.0005 -0.0521 -0.0510 -0.0092 0.0780 0.0166
21 B :fzzz 0.0457 -0.0000 -0.0006 -0.0451 0.0282 0.0813 0.0000
22 B :fxxz 0.6023 0.0200 -0.3526 -0.5298 1.2232 1.3438 0.2016
23 B :fyyz 0.6023 -0.0200 -0.3526 -0.5298 1.2232 1.3438 -0.2016
24 B :fzzz 0.8450 0.0000 -0.1859 -0.5332 1.2613 1.6205 -0.0000
25 B :g500 0.0733 0.0633 -0.0588 0.1511 0.0271 0.1521 -0.1689
26 B :g500 0.1466 0.0000 -0.1177 0.3023 0.0541 0.3042 -0.0000
27 B :g500 0.0732 0.0652 -0.1634 0.2605 -0.1429 0.1996 -0.1607
28 B :g500 0.0733 -0.0633 -0.0588 0.1511 0.0271 0.1521 0.1689
29 B :g500 0.0732 -0.0652 -0.1634 0.2605 -0.1429 0.1996 0.1607
30 B :g500 0.0203 -0.0000 -0.0873 0.1073 -0.1745 0.0704 0.0000
31 F :s -0.0277 -0.0000 -0.0483 -0.0152 0.0163 -0.0330 -0.0000
32 F :s -0.0807 0.0000 -0.4431 -0.2168 0.0030 -0.1934 -0.0000
33 F :s 0.4666 0.0000 0.7616 0.2790 -0.0217 0.3713 -0.0000
34 F :s -0.1678 0.0000 0.2144 0.5596 -0.7156 0.6303 -0.0000
35 F :s -11.7732 -0.0000 -14.3667 -6.9001 -6.5028 -13.0029 0.0000
36 F :pz -0.1759 -0.0000 -0.1196 0.0852 -0.0796 0.3316 -0.0000
37 F :pz -0.0749 0.0000 -0.0667 0.0677 0.0417 -0.1453 -0.0000
38 F :pz 0.9847 -0.0000 0.9326 -0.2075 0.2279 1.0232 0.0000
39 F :pz 2.8640 0.0000 2.5779 1.9817 5.7838 2.0610 -0.0000
40 F :dxx 0.0123 0.0011 0.0196 0.0058 -0.0031 0.0124 0.0056
41 F :dyy 0.0123 -0.0011 0.0196 0.0058 -0.0031 0.0124 -0.0056
42 F :dzz 0.0062 0.0000 0.0092 0.0024 -0.0114 0.0090 -0.0000
43 F :dxx 0.0277 0.0032 0.0494 0.0194 -0.0135 0.0289 0.0068
44 F :dyy 0.0277 -0.0032 0.0494 0.0194 -0.0135 0.0289 -0.0068
45 F :dzz 0.0514 0.0000 0.0822 0.0326 0.0294 0.0157 -0.0000
46 F :dxx 0.3952 0.0075 0.7143 0.3450 -0.0840 0.3817 0.0306
47 F :dyy 0.3952 -0.0075 0.7143 0.3450 -0.0840 0.3817 -0.0306
48 F :dzz 0.2404 0.0000 0.4807 0.1732 -0.4502 0.5134 -0.0000
52 F :fxxz -0.0533 0.0020 -0.0393 0.0367 0.0114 -0.1032 -0.0007
53 F :fyyz -0.0533 -0.0020 -0.0393 0.0367 0.0114 -0.1032 0.0007
54 F :fzzz -0.0257 0.0000 -0.0101 0.0616 0.0727 -0.1038 -0.0000
56 F :g500 0.0118 0.0000 0.0172 0.0044 0.0024 0.0100 -0.0000
57 F :g500 0.0054 0.0002 0.0108 0.0064 -0.0065 0.0056 0.0014
59 F :g500 0.0054 -0.0002 0.0108 0.0064 -0.0065 0.0056 -0.0014
Orbital 15
10 B :dxx -0.1584
11 B :dyy 0.1584
13 B :dxx 1.0699
14 B :dyy -1.0699
16 B :dxx -0.2283
17 B :dyy 0.2283
19 B :fxxz 0.0445
20 B :fyyz -0.0445
22 B :fxxz -0.4957
23 B :fyyz 0.4957
25 B :g500 -0.0801
27 B :g500 -0.1084
28 B :g500 0.0801
29 B :g500 0.1084
46 F :dxx 0.0412
47 F :dyy -0.0412
52 F :fxxz -0.0226
53 F :fyyz 0.0226
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000
2 B :px 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000
3 B :px 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 -0.0000
4 B :px 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000
5 B :dxz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000
6 B :dxz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000
7 B :dxz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 -0.0000
8 B :fxxx 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264
9 B :fxyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792
10 B :fxzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000
11 B :fxxx -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178
12 B :fxyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534
13 B :fxzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 0.0000
14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040
15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121
16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000
17 F :px -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000
18 F :px -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 -0.0000
19 F :px 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 -0.0000
20 F :px 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000
22 F :dxz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000
23 F :dxz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000
24 F :fxxx -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006
25 F :fxyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018
27 F :fxxx -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012
28 F :fxyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035
29 F :fxzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000
Orbital 8 9 10 11
1 B :px 0.1569 0.6973 -0.6915 -0.5405
2 B :px -0.3461 -2.8474 0.6081 -0.4604
3 B :px -1.6624 7.0077 -7.1052 -3.4110
4 B :px -0.0926 -0.9905 0.7762 0.1479
5 B :dxz -0.7812 0.3349 0.2197 0.3709
6 B :dxz 3.9718 -4.1480 -2.8989 -3.5282
7 B :dxz -1.7763 -0.4875 -0.5143 -0.6032
8 B :fxxx 0.0061 -0.0546 0.0373 0.0389
9 B :fxyy 0.0061 -0.0546 0.0373 0.0389
10 B :fxzz -0.1052 -0.2018 -0.0081 -0.1907
11 B :fxxx 0.1469 -1.0175 1.0752 0.3600
12 B :fxyy 0.1469 -1.0175 1.0752 0.3600
13 B :fxzz -0.5366 -2.4601 -0.2552 -0.0894
14 B :g500 -0.3384 0.2396 0.1633 0.2875
15 B :g500 -0.3384 0.2396 0.1633 0.2875
16 B :g500 -0.4255 0.1029 0.0758 0.1790
17 F :px -0.3377 0.3804 0.2697 0.5459
18 F :px 0.0635 -1.2427 -1.0235 1.1900
19 F :px 0.0610 5.8790 4.7562 -4.5792
20 F :px 2.2795 1.7918 1.3995 3.1684
21 F :dxz -0.0099 -0.0078 0.0076 -0.0245
22 F :dxz 0.0094 0.0121 0.0320 -0.0356
23 F :dxz -0.6811 -0.9773 -0.4079 -1.5761
24 F :fxxx 0.0053 -0.0070 -0.0069 0.0272
25 F :fxyy 0.0053 -0.0070 -0.0069 0.0272
26 F :fxzz -0.0024 -0.0088 -0.0112 0.0201
27 F :fxxx 0.0431 -0.4710 -0.3947 0.5634
28 F :fxyy 0.0431 -0.4710 -0.3947 0.5634
29 F :fxzz 0.1060 -0.3718 -0.3494 0.6995
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000
2 B :py 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000
3 B :py 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 0.0000
4 B :py 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000
5 B :dyz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000
6 B :dyz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000
7 B :dyz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 0.0000
8 B :fxxy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792
9 B :fyyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264
10 B :fyzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000
11 B :fxxy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534
12 B :fyyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178
13 B :fyzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 -0.0000
14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121
15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040
16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000
17 F :py -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000
18 F :py -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 0.0000
19 F :py 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 0.0000
20 F :py 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000
22 F :dyz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000
23 F :dyz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000
24 F :fxxy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018
25 F :fyyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006
27 F :fxxy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035
28 F :fyyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012
29 F :fyzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000
Orbital 8 9 10 11
1 B :py 0.1569 0.6973 -0.6915 -0.5405
2 B :py -0.3461 -2.8474 0.6081 -0.4604
3 B :py -1.6624 7.0077 -7.1052 -3.4110
4 B :py -0.0926 -0.9905 0.7762 0.1479
5 B :dyz -0.7812 0.3349 0.2197 0.3709
6 B :dyz 3.9718 -4.1480 -2.8989 -3.5282
7 B :dyz -1.7763 -0.4875 -0.5143 -0.6032
8 B :fxxy 0.0061 -0.0546 0.0373 0.0389
9 B :fyyy 0.0061 -0.0546 0.0373 0.0389
10 B :fyzz -0.1052 -0.2018 -0.0081 -0.1907
11 B :fxxy 0.1469 -1.0175 1.0752 0.3600
12 B :fyyy 0.1469 -1.0175 1.0752 0.3600
13 B :fyzz -0.5366 -2.4601 -0.2552 -0.0894
14 B :g500 -0.3384 0.2396 0.1633 0.2875
15 B :g500 -0.3384 0.2396 0.1633 0.2875
16 B :g500 -0.4255 0.1029 0.0758 0.1790
17 F :py -0.3377 0.3804 0.2697 0.5459
18 F :py 0.0635 -1.2427 -1.0235 1.1900
19 F :py 0.0610 5.8790 4.7562 -4.5792
20 F :py 2.2795 1.7918 1.3995 3.1684
21 F :dyz -0.0099 -0.0078 0.0076 -0.0245
22 F :dyz 0.0094 0.0121 0.0320 -0.0356
23 F :dyz -0.6811 -0.9773 -0.4079 -1.5761
24 F :fxxy 0.0053 -0.0070 -0.0069 0.0272
25 F :fyyy 0.0053 -0.0070 -0.0069 0.0272
26 F :fyzz -0.0024 -0.0088 -0.0112 0.0201
27 F :fxxy 0.0431 -0.4710 -0.3947 0.5634
28 F :fyyy 0.0431 -0.4710 -0.3947 0.5634
29 F :fyzz 0.1060 -0.3718 -0.3494 0.6995
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2652 -0.6359 -0.3168 -0.3033 -1.5782 -0.0000 -0.0790
2 B :dxy -1.5164 4.4161 2.1397 2.1132 6.8303 0.0000 0.0022
3 B :dxy 1.3244 -1.0770 -0.4566 -0.1405 -0.8484 -0.0000 -0.0371
4 B :fxyz -0.0010 -0.0333 0.0889 0.0238 -0.0679 -0.0000 0.6066
5 B :fxyz 0.0400 0.4032 -0.9915 0.9452 -0.0653 0.0000 -0.7320
6 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 -0.2886 0.0634
7 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 0.2886 0.0634
8 B :g500 0.1305 -0.3215 -0.2168 -0.0535 -0.7432 -0.0000 -0.7165
9 F :dxy 0.0021 0.0112 -0.0090 0.0009 -0.0044 -0.0000 0.0127
10 F :dxy 0.0064 0.0135 0.0006 -0.1395 -0.0043 0.0000 0.0013
11 F :dxy 0.0149 0.0612 0.0823 -1.6542 0.2042 -0.0000 0.7742
12 F :fxyz -0.0011 -0.0025 0.0076 -0.0088 0.0064 0.0000 0.0272
13 F :fxyz 0.0040 -0.0014 -0.0453 0.0678 -0.0074 -0.0000 -0.3208
14 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 -0.0005 0.0102
15 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 0.0005 0.0102
16 F :g500 0.0005 0.0028 -0.0051 0.0223 -0.0043 -0.0000 0.0202
Orbital 8 9 10
1 B :dxy 0.1714 0.3221 -0.0070
2 B :dxy -1.2561 5.3539 -1.3332
3 B :dxy 0.0476 -0.5053 0.0519
4 B :fxyz -0.8234 -0.1253 0.0434
5 B :fxyz -0.1659 -0.0585 -0.4291
6 B :g500 0.1953 -0.6837 0.1181
7 B :g500 0.1953 -0.6837 0.1181
8 B :g500 -0.5559 -0.7433 0.0882
9 F :dxy -0.0298 -0.0180 -0.2384
10 F :dxy -0.0505 -0.0175 0.0317
11 F :dxy 1.1377 0.2473 1.2067
12 F :fxyz 0.0033 0.0083 0.0315
13 F :fxyz 0.0265 -0.1615 -0.4177
14 F :g500 -0.0229 -0.0124 -0.1503
15 F :g500 -0.0229 -0.0124 -0.1503
16 F :g500 0.0162 -0.0017 -0.1533
Total CPU time used in SIRIUS : 2.46 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:41:28 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.3892950534543473
Iter. 1: Coupled cluster CC2 energy : -124.3892154817195603
Iter. 2: Coupled cluster CC2 energy : -124.3917843281897291
Iter. 3: Coupled cluster CC2 energy : -124.3922167964574328
Iter. 4: Coupled cluster CC2 energy : -124.3921350750207750
Iter. 5: Coupled cluster CC2 energy : -124.3921305749726969
Iter. 6: Coupled cluster CC2 energy : -124.3921357110317700
Iter. 7: Coupled cluster CC2 energy : -124.3921357015371001
CC2 energy converged to within 0.10D-07 is -124.392135701537
Final 2-norm of the CC vector function: 2.07124330D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total MP2 energy: -124.3892950535
Total CC2 energy: -124.3921357015
+--------------------------------------------+
! 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 0.2955007527 8.0409845170
2 0.3466040616 9.4315762897
3 0.4967378470 13.5169244065
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.096634948804009
@@ 1 2 -124.045531639909072
@@ 1 3 -123.895397854531339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2500 %
Double Excitation Contribution : 2.7500 %
||T1||/||T2|| : 5.9467
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 | | 0.960782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082806 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.042782 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.042067 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051278 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.035271 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.035271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5718 %
Double Excitation Contribution : 2.4282 %
||T1||/||T2|| : 6.3390
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 | | 0.962213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.066837 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078013 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.039085 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution : 2.8177 %
||T1||/||T2|| : 5.8729
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 | | 0.973583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048280 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.064222 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040762 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.043445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
--------------------------
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 0.2678482952 7.2885228706
2 0.3129874168 8.5168208511
3 0.4604836293 12.5303969585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.124287406340287
@@ 1 2 -124.079148284749010
@@ 1 3 -123.931652072264612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4676 %
Double Excitation Contribution (+/-): 0.1001 % / 0.4323 %
||T1||/||T2|| : 13.6687
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 | | 0.949120 |
| 1 1 | 3 5 | 223 | | -0.209372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024751 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.021434 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019203 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017712 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.015649 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.015649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5605 %
Double Excitation Contribution (+/-): 0.0559 % / 0.3836 %
||T1||/||T2|| : 15.0502
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 | | 0.965654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031830 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016224 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015720 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.1065 % / 0.5318 %
||T1||/||T2|| : 12.4762
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 | | 0.233085 |
| 1 1 | 3 5 | 223 | | 0.942954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.016463 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039304 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015979
*******************************************************************************
--------------------------
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 0.2667899576 7.2597240391
2 0.3874522985 10.5431133566
3 0.5602414037 15.2449440866
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.125345743957666
@@ 2 2 -124.004683403071311
@@ 2 3 -123.831894297828612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8285 %
Double Excitation Contribution : 3.1715 %
||T1||/||T2|| : 5.5254
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 | | 0.942345 |
| 2 1 | 2 5 | 126 | | -0.266220 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074730 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056137 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.055016 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.035700 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.037182 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.035700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2857 %
Double Excitation Contribution : 2.7143 %
||T1||/||T2|| : 5.9868
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 | | 0.265112 |
| 2 1 | 2 5 | 126 | | 0.925155 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070845 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.063369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3060 %
Double Excitation Contribution : 3.6940 %
||T1||/||T2|| : 5.1060
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 | | 0.967381 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.063309 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.067206 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059595 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.039570 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.049575 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.038743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
*******************************************************************************
--------------------------
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 0.1768254333 4.8116648041
2 0.3525162831 9.5924560204
3 0.5552853112 15.1100819505
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.215310268219994
@@ 2 2 -124.039619418409899
@@ 2 3 -123.836850390289641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6828 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2580 %
||T1||/||T2|| : 17.7268
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 | | 0.784165 |
| 2 1 | 2 5 | 126 | | -0.601144 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016642 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.014528 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.012321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3984 %
Double Excitation Contribution (+/-): 0.0817 % / 0.5199 %
||T1||/||T2|| : 12.8535
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 | | 0.606552 |
| 2 1 | 2 5 | 126 | | 0.763211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027262 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019846 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016640 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019408 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019830 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4080 %
Double Excitation Contribution (+/-): 0.0909 % / 0.5010 %
||T1||/||T2|| : 12.9588
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 | | 0.980123 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027489 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.025192 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017859 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.017106 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.015718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015388
*******************************************************************************
--------------------------
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 0.2667899576 7.2597240391
2 0.3874522985 10.5431133566
3 0.5602414037 15.2449440866
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.125345743957681
@@ 3 2 -124.004683403071354
@@ 3 3 -123.831894297828697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8285 %
Double Excitation Contribution : 3.1715 %
||T1||/||T2|| : 5.5254
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 | | 0.942345 |
| 3 1 | 2 5 | 126 | | -0.266220 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074730 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056137 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.055016 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.035700 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.037182 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.035700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2857 %
Double Excitation Contribution : 2.7143 %
||T1||/||T2|| : 5.9868
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 | | 0.265112 |
| 3 1 | 2 5 | 126 | | 0.925155 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070845 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.063369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3060 %
Double Excitation Contribution : 3.6940 %
||T1||/||T2|| : 5.1060
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 | | 0.967381 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.063309 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.067206 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059595 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.039570 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.049575 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.038743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038439
*******************************************************************************
--------------------------
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 0.1768254333 4.8116648041
2 0.3525162831 9.5924560204
3 0.5552853112 15.1100819505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.215310268219980
@@ 3 2 -124.039619418409941
@@ 3 3 -123.836850390289712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6828 %
Double Excitation Contribution (+/-): 0.0592 % / 0.2580 %
||T1||/||T2|| : 17.7268
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 | | 0.784165 |
| 3 1 | 2 5 | 126 | | -0.601144 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016642 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.014528 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.012321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3984 %
Double Excitation Contribution (+/-): 0.0817 % / 0.5199 %
||T1||/||T2|| : 12.8535
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 | | 0.606552 |
| 3 1 | 2 5 | 126 | | 0.763211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027262 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019846 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016640 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019408 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019830 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4080 %
Double Excitation Contribution (+/-): 0.0909 % / 0.5010 %
||T1||/||T2|| : 12.9588
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 | | 0.980123 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027489 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.025192 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017859 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.017106 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.015718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015388
*******************************************************************************
--------------------------
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. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4869245417 13.2498907845
2 0.6499304457 17.6855070670
3 0.6513860960 17.7251173283
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.905211159871072
@@ 4 2 -123.742205255862103
@@ 4 3 -123.740749605498920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8932 %
Double Excitation Contribution : 4.1068 %
||T1||/||T2|| : 4.8321
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 | | 0.976111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.091142 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.052081 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.052079 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.045892 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.073670 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.049296 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.061023 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6465 %
Double Excitation Contribution : 4.3535 %
||T1||/||T2|| : 4.6872
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 | | -0.572157 |
| 2 3 | 2 1 | 113 | | 0.358932 |
| 3 2 | 1 1 | 81 | | 0.572044 |
| 3 2 | 2 1 | 82 | | -0.358872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011750 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011757 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.008826 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016126 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014762 |
| 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008593 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.008826 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016128 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014764 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008595 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016126 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014761 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008592 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.008827 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016128 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014763 |
| 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008594 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.008827 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008702 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.014339 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014459 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.013347 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.018152 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011030 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.013621 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016717 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009099 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008701 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.008609 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.019520 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.008789 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.011414 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.035252 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.029051 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.027821 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021984 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.012867 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010753 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.009035 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.018006 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021776 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.014837 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014842 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.019060 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021776 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013346 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012984 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010931 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | -0.009719 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008703 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.008610 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.019523 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.008790 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.011417 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.035259 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.029056 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027827 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021989 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | -0.012870 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.010755 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.009037 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.014809 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010408 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.011708 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010928 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009717 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.014342 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014462 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.013351 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.018157 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.011033 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.013624 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035259 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.030111 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030699 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.025265 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | -0.013519 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012699 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.019063 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021779 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013348 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012986 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008702 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.035252 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.030105 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030692 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025259 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.013515 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012697 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.014806 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010407 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.011706 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016722 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.009101 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.018009 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021779 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.014839 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.008346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0798 %
Double Excitation Contribution : 4.9202 %
||T1||/||T2|| : 4.3960
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 | | 0.575169 |
| 2 3 | 2 1 | 113 | | -0.353141 |
| 3 2 | 1 1 | 81 | | 0.575255 |
| 3 2 | 2 1 | 82 | | -0.353207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | -0.009152 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.038504 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.027782 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.027785 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.018612 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016105 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014743 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.012388 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.012517 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.012390 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.012520 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016103 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.014741 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.014515 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014625 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.013512 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.018345 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011148 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.013765 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.017102 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009136 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.019882 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.011575 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.036606 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.030135 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028122 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021772 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.012644 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010774 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.008927 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022107 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.023937 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015314 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014996 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.020054 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.023777 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013167 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.013164 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011047 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009808 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.019879 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.011573 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.036601 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.030130 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.028117 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021770 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012643 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010773 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.008925 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014709 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010319 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.011595 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011049 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009810 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.014513 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014623 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.013510 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.018343 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.011147 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.013763 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.040964 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.033304 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031816 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025903 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013791 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012856 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.020050 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.023772 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013163 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013161 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.040970 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.033310 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031821 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025906 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.013793 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012858 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.014711 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010321 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.011597 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017101 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009134 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.022103 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.023933 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015311 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.008873
*******************************************************************************
--------------------------
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. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4747101824 12.9175211616
2 0.6346860641 17.2706863423
3 0.6489615337 17.6591416301
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.917425519138959
@@ 4 2 -123.757449637460240
@@ 4 3 -123.743174167871103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5126 %
Double Excitation Contribution (+/-): 0.0684 % / 0.4190 %
||T1||/||T2|| : 14.2890
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 | | 0.989022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027376 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.022169 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018135 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017946 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6304 %
Double Excitation Contribution (+/-): 0.3706 % / 0.9991 %
||T1||/||T2|| : 8.4861
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 | | 0.562860 |
| 2 3 | 2 1 | 113 | | -0.378217 |
| 3 2 | 1 1 | 81 | | 0.562844 |
| 3 2 | 2 1 | 82 | | -0.378205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006360 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006371 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005923 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006258 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008526 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007842 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008526 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007841 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005923 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006259 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006393 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006883 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006041 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006952 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005952 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006419 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008093 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008772 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005213 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005336 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006029 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006599 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007188 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007723 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007475 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008497 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.009194 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005310 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.004819 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005487 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014411 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.012608 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011478 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012985 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009619 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010417 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007113 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006163 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.004830 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005181 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.004716 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008827 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010082 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007738 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007542 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007719 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009961 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005641 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006591 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006559 |
| 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.005105 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005288 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.004724 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008499 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.009196 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005310 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.004818 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.005486 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014413 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.012609 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012985 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010416 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006163 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005181 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.004716 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007107 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007405 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007665 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005218 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005278 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005951 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005922 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011478 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005642 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005288 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.004723 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006394 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006884 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006041 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006952 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005952 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.006419 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008092 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008772 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005213 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005335 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006030 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006600 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016534 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.014133 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014788 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012427 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006720 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006204 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007720 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009962 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006591 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006559 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016531 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.014131 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014788 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012429 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.006721 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006203 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007108 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007406 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007665 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.005217 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005277 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005950 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005922 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007185 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007718 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.007475 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008828 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010083 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007738 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007542 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009617 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007113 |
| 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.005106 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.004831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.004681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3896 %
Double Excitation Contribution (+/-): 0.4095 % / 1.2009 %
||T1||/||T2|| : 7.8165
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 | | -0.580550 |
| 2 3 | 2 1 | 113 | | 0.363265 |
| 3 2 | 1 1 | 81 | | 0.580612 |
| 3 2 | 2 1 | 82 | | -0.363297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.019750 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.013895 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.013904 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.009148 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006325 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006478 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006325 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006478 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006325 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006477 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006325 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006478 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006749 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007273 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006389 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007334 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.006256 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006771 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008512 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009208 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005457 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005595 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006319 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006910 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007701 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008476 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007838 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009054 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.009900 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005481 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005107 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005790 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.015676 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.005084 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.013671 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012681 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013700 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010371 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010726 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007779 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006278 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005388 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010698 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011102 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007854 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007510 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.008048 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010940 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005815 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006396 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006563 |
| 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.005402 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005543 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.009054 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009900 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005480 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.005106 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005789 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015676 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013670 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013698 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010723 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006276 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005388 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007261 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007499 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007708 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005268 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005205 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005928 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005833 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012680 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.005815 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005544 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006749 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007273 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006388 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007333 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.006255 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006769 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008510 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.009206 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005456 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005594 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006319 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006910 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.020076 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.016320 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015975 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013232 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007103 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006509 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005084 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008048 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010939 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006396 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006563 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020076 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.016321 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015977 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013235 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007105 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006509 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007263 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007500 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007709 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.005268 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005205 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005929 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005833 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007697 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008470 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007837 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010698 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011102 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007854 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007510 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010369 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.007778 |
| 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | -0.005402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.005076
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 : -124.3921357015371001
Iter. 1: Coupled cluster CCSD energy : -124.3945762021969443
Iter. 2: Coupled cluster CCSD energy : -124.4014557533061947
Iter. 3: Coupled cluster CCSD energy : -124.4013330376965172
Iter. 4: Coupled cluster CCSD energy : -124.4010564153727927
Iter. 5: Coupled cluster CCSD energy : -124.4010847106704034
Iter. 6: Coupled cluster CCSD energy : -124.4010826500447564
Iter. 7: Coupled cluster CCSD energy : -124.4010824015076651
Iter. 8: Coupled cluster CCSD energy : -124.4010825434160807
Iter. 9: Coupled cluster CCSD energy : -124.4010826403908823
Iter. 10: Coupled cluster CCSD energy : -124.4010826338639504
CCSD energy converged to within 0.10D-07 is -124.401082633864
Final 2-norm of the CC vector function: 1.29245230D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3921357015
Total CCSD energy: -124.4010826339
+--------------------------------------------+
! 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 0.2956127365 8.0440317508
2 0.3445769472 9.3764157006
3 0.4948601355 13.4658292770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.105469897342743
@@ 1 2 -124.056505686645906
@@ 1 3 -123.906222498373992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6230 %
Double Excitation Contribution : 4.3770 %
||T1||/||T2|| : 4.6741
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 | | 0.954612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091197 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056737 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069933 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067620 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049319 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.043078 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.043078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4068 %
Double Excitation Contribution : 4.5932 %
||T1||/||T2|| : 4.5576
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 | | 0.954225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088805 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096216 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057645 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.069056 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.045055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0280 %
Double Excitation Contribution : 5.9720 %
||T1||/||T2|| : 3.9680
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 | | 0.957159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053052 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.088496 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050228 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058492 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.058403 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.078678 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.058403 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.078678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048875
--------------------------
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 0.2699920862 7.3468583908
2 0.3149825577 8.5711113981
3 0.4613377893 12.5536398350
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.131090547681254
@@ 1 2 -124.086100076122506
@@ 1 3 -123.939744844572161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.1113 % / 0.7305 %
||T1||/||T2|| : 10.8532
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 | | 0.950800 |
| 1 1 | 3 5 | 223 | | -0.207336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030893 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.026737 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023749 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.018563 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026645 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020062 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2273 %
Double Excitation Contribution (+/-): 0.0557 % / 0.7170 %
||T1||/||T2|| : 11.3320
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 | | 0.967230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041058 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026014 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022720 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027998 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9676 %
Double Excitation Contribution (+/-): 0.1131 % / 0.9193 %
||T1||/||T2|| : 9.7907
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 | | 0.225511 |
| 1 1 | 3 5 | 223 | | 0.943250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050209 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027017 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020322
*******************************************************************************
--------------------------
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 0.2654702359 7.2238125851
2 0.3872431568 10.5374223232
3 0.5521364808 15.0243979157
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.135612397973205
@@ 2 2 -124.013839477031624
@@ 2 3 -123.848946153053078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7481 %
Double Excitation Contribution : 5.2519 %
||T1||/||T2|| : 4.2474
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 | | 0.930914 |
| 2 1 | 2 5 | 126 | | -0.267445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092778 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.069865 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075994 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052987 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1552 %
Double Excitation Contribution : 4.8448 %
||T1||/||T2|| : 4.4318
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 | | 0.259576 |
| 2 1 | 2 5 | 126 | | 0.913626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.046878 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079644 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.095276 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.053043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0728 %
Double Excitation Contribution : 11.9272 %
||T1||/||T2|| : 2.7174
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 | | 0.918221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.166098 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.075725 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070401 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.156457 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.070957 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.080509 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.079683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187694
Printed all double excitations greater than 0.069072
*******************************************************************************
--------------------------
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 0.1794747613 4.8837566857
2 0.3527037302 9.5975567161
3 0.5537034512 15.0670373498
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.221607872563226
@@ 2 2 -124.048378903616168
@@ 2 3 -123.847379182635748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4662 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4719 %
||T1||/||T2|| : 13.6501
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 | | 0.784992 |
| 2 1 | 2 5 | 126 | | -0.598353 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024271 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019961 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015960 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.017663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.0885 % / 0.9682 %
||T1||/||T2|| : 9.6768
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 | | 0.601136 |
| 2 1 | 2 5 | 126 | | 0.764364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040990 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028072 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026976 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021596 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.024638 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022221 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6767 %
Double Excitation Contribution (+/-): 0.0973 % / 1.2260 %
||T1||/||T2|| : 8.6352
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 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029763 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023175 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038572 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.037113 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027539 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026698 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.023321 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023007
*******************************************************************************
--------------------------
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 0.2654702359 7.2238125851
2 0.3872431568 10.5374223232
3 0.5521364808 15.0243979157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.135612397973205
@@ 3 2 -124.013839477031567
@@ 3 3 -123.848946153053063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7481 %
Double Excitation Contribution : 5.2519 %
||T1||/||T2|| : 4.2474
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 | | 0.930914 |
| 3 1 | 2 5 | 126 | | -0.267445 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092778 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.069865 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075994 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052987 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1552 %
Double Excitation Contribution : 4.8448 %
||T1||/||T2|| : 4.4318
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 | | 0.259576 |
| 3 1 | 2 5 | 126 | | 0.913626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.046878 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079644 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.095276 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.053043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0728 %
Double Excitation Contribution : 11.9272 %
||T1||/||T2|| : 2.7174
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 | | 0.918221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.166098 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.075725 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070401 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.156457 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.070957 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.080509 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.079683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.187694
Printed all double excitations greater than 0.069072
*******************************************************************************
--------------------------
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 0.1794747613 4.8837566857
2 0.3527037302 9.5975567161
3 0.5537034512 15.0670373498
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.221607872563226
@@ 3 2 -124.048378903616111
@@ 3 3 -123.847379182635720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4662 %
Double Excitation Contribution (+/-): 0.0619 % / 0.4719 %
||T1||/||T2|| : 13.6501
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 | | 0.784992 |
| 3 1 | 2 5 | 126 | | -0.598353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024271 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019961 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015960 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.017663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.0885 % / 0.9682 %
||T1||/||T2|| : 9.6768
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 | | 0.601136 |
| 3 1 | 2 5 | 126 | | 0.764364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040990 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028072 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026976 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021596 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.024638 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022221 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6767 %
Double Excitation Contribution (+/-): 0.0973 % / 1.2260 %
||T1||/||T2|| : 8.6352
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 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029763 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023175 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038572 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.037113 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027539 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026698 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.023321 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023007
*******************************************************************************
--------------------------
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 0.4642362071 12.6325097960
2 0.5770578504 15.7025428782
3 0.6489158152 17.6578975679
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.936846426748090
@@ 4 2 -123.824024783479800
@@ 4 3 -123.752166818643005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9261 %
Double Excitation Contribution : 26.0739 %
||T1||/||T2|| : 1.6838
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 | | 0.851766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.272302 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.242777 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.242777 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.186592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.171961
Printed all double excitations greater than 0.102125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8570 %
Double Excitation Contribution : 68.1430 %
||T1||/||T2|| : 0.6837
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 | | 0.181995 |
| 3 2 | 1 1 | 81 | | 0.181995 |
| 4 1 | 1 5 | 65 | | 0.469523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.479712 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.406099 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.406099 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.224300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.112884
Printed all double excitations greater than 0.165098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7654 %
Double Excitation Contribution : 14.2346 %
||T1||/||T2|| : 2.4546
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 | | -0.544747 |
| 2 3 | 2 1 | 113 | | 0.331994 |
| 3 2 | 1 1 | 81 | | 0.544747 |
| 3 2 | 2 1 | 82 | | -0.331994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.205935 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.205935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.185219
Printed all double excitations greater than 0.075458
*******************************************************************************
--------------------------
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 0.4735302296 12.8854130116
2 0.5311377542 14.4529934984
3 0.6331195586 17.2280595595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.927552404304336
@@ 4 2 -123.869944879648685
@@ 4 3 -123.767963075278317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9370 %
Double Excitation Contribution (+/-): 0.0787 % / 0.9843 %
||T1||/||T2|| : 9.6475
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 | | 0.986743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.021010 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.021010 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041121 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033865 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030688 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027624 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8938 %
Double Excitation Contribution (+/-): 0.4228 % / 81.6834 %
||T1||/||T2|| : 0.4668
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 | | 0.242374 |
| 2 3 | 2 1 | 113 | | -0.166203 |
| 3 2 | 1 1 | 81 | | -0.242374 |
| 3 2 | 2 1 | 82 | | 0.166203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.514573 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.452900 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.452900 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.311687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.084602
Printed all double excitations greater than 0.181225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4128 %
Double Excitation Contribution (+/-): 0.3520 % / 2.2351 %
||T1||/||T2|| : 6.1362
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 | | 0.556880 |
| 2 3 | 2 1 | 113 | | -0.376575 |
| 3 2 | 1 1 | 81 | | 0.556880 |
| 3 2 | 2 1 | 82 | | -0.376575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.067490 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.067490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032169
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 : -124.4010826338639504
Iter. 1: Coupled cluster CC3 energy : -124.4121587883222446
Iter. 2: Coupled cluster CC3 energy : -124.4120803044356762
Iter. 3: Coupled cluster CC3 energy : -124.4124584652614374
Iter. 4: Coupled cluster CC3 energy : -124.4125349870679145
Iter. 5: Coupled cluster CC3 energy : -124.4125196783778478
Iter. 6: Coupled cluster CC3 energy : -124.4125208415620989
Iter. 7: Coupled cluster CC3 energy : -124.4125211424585871
Iter. 8: Coupled cluster CC3 energy : -124.4125210114720943
Iter. 9: Coupled cluster CC3 energy : -124.4125210185454051
CC3 energy converged to within 0.10D-07 is -124.412521018545
Final 2-norm of the CC vector function: 6.13565179D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.4010826339
Total CC3 energy: -124.4125210185
+--------------------------------------------+
! 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= 0.494860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917639315 7.9393004390
2 0.3424092785 9.3174304342
3 0.4900468572 13.3348533125
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.120757087032572
@@ 1 2 -124.070111740050777
@@ 1 3 -123.922474161333199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8044 %
Double Excitation Contribution : 5.1956 %
||T1||/||T2|| : 4.2717
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 | | 0.949639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101726 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057790 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072524 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075076 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049419 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.051399 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.051399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194735
Printed all double excitations greater than 0.045588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8211 %
Double Excitation Contribution : 5.1789 %
||T1||/||T2|| : 4.2789
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 | | 0.951893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094333 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099672 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059724 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8673 %
Double Excitation Contribution : 10.1327 %
||T1||/||T2|| : 2.9781
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 | | 0.935603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.090620 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096535 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134647 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.096535 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189597
Printed all double excitations greater than 0.063664
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= 0.490047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291772 7.939511
2 0.342414 9.317547
3 0.490056 13.335114
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.922464566084756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8044 %
Double Excitation Contribution : 5.1956 %
||T1||/||T2|| : 4.2716
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 | | 0.949641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101726 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057792 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072525 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075076 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049419 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.051399 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.051399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194735
Printed all double excitations greater than 0.045588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8211 %
Double Excitation Contribution : 5.1789 %
||T1||/||T2|| : 4.2789
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 | | 0.951893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094333 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099672 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059724 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8673 %
Double Excitation Contribution : 10.1327 %
||T1||/||T2|| : 2.9781
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 | | 0.935602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.090620 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096535 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134647 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.096535 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189597
Printed all double excitations greater than 0.063664
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= 0.342414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292088 7.948124
2 0.342582 9.322128
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= 0.342582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292088 7.948117
2 0.342582 9.322124
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.069939249045930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8518 %
Double Excitation Contribution : 5.1482 %
||T1||/||T2|| : 4.2923
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 | | 0.949956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101033 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057709 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072382 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074651 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049438 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.050952 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.050952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194784
Printed all double excitations greater than 0.045379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8495 %
Double Excitation Contribution : 5.1505 %
||T1||/||T2|| : 4.2913
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 | | 0.952009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093982 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099470 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059625 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194781
Printed all double excitations greater than 0.045389
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292189 7.950869
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292189 7.950865
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.120332091435131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8660 %
Double Excitation Contribution : 5.1340 %
||T1||/||T2|| : 4.2986
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 | | 0.950034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100818 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057676 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072354 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074525 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049448 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.050818 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.050818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045317
--------------------------
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= 0.461338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670212286 7.2660172441
2 0.3139417756 8.5427902759
3 0.4587512426 12.4832563196
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.145499789928493
@@ 1 2 -124.098579242928494
@@ 1 3 -123.953769775931960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9903 %
Double Excitation Contribution (+/-): 0.1414 % / 0.8683 %
||T1||/||T2|| : 9.9016
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 | | 0.952337 |
| 1 1 | 3 5 | 223 | | -0.203219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033537 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028692 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024847 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027322 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023927 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1140 %
Double Excitation Contribution (+/-): 0.0689 % / 0.8171 %
||T1||/||T2|| : 10.5767
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 | | 0.969517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043895 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026645 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024481 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028570 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7616 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0981 %
||T1||/||T2|| : 8.9303
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 | | 0.215838 |
| 1 1 | 3 5 | 223 | | 0.945279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055073 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.028271 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022257
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= 0.458751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267024 7.266095
2 0.313943 8.542819
3 0.458753 12.483311
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.953767760331417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9903 %
Double Excitation Contribution (+/-): 0.1414 % / 0.8683 %
||T1||/||T2|| : 9.9016
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 | | 0.952336 |
| 1 1 | 3 5 | 223 | | -0.203221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033537 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028692 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024847 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027322 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023927 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1140 %
Double Excitation Contribution (+/-): 0.0689 % / 0.8171 %
||T1||/||T2|| : 10.5766
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 | | 0.969516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043895 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026645 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024481 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028570 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7616 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0981 %
||T1||/||T2|| : 8.9303
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 | | 0.215842 |
| 1 1 | 3 5 | 223 | | 0.945278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055073 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.028271 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022257
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= 0.313943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267288 7.273263
2 0.314072 8.546328
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= 0.314072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267287 7.273260
2 0.314072 8.546327
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.098449269799417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9986 %
Double Excitation Contribution (+/-): 0.1400 % / 0.8614 %
||T1||/||T2|| : 9.9430
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 | | 0.952284 |
| 1 1 | 3 5 | 223 | | -0.203327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033360 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028587 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024792 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027298 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023736 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.0683 % / 0.8124 %
||T1||/||T2|| : 10.6087
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 | | 0.969405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043733 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026618 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024398 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028534 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267363 7.275307
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.145158409989833
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 : 99.0004 %
Double Excitation Contribution (+/-): 0.1397 % / 0.8599 %
||T1||/||T2|| : 9.9520
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 | | 0.952280 |
| 1 1 | 3 5 | 223 | | -0.203383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033330 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028560 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024780 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027297 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023698 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019996
*******************************************************************************
--------------------------
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= 0.552136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629757163 7.1559332528
2 0.3850828355 10.4786369893
3 0.5454817965 14.8433147430
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.149545302292424
@@ 2 2 -124.027438183052482
@@ 2 3 -123.867039222084927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9828 %
Double Excitation Contribution : 6.0172 %
||T1||/||T2|| : 3.9521
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 | | 0.928596 |
| 2 1 | 2 5 | 126 | | -0.261128 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103474 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072901 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080325 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057149 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2947 %
Double Excitation Contribution : 5.7053 %
||T1||/||T2|| : 4.0654
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 | | 0.252106 |
| 2 1 | 2 5 | 126 | | 0.911358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050040 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090612 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104566 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5024 %
Double Excitation Contribution : 19.4976 %
||T1||/||T2|| : 2.0320
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 | | 0.876630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132525 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210232 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.138552 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.200051 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092930 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091385 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179446
Printed all double excitations greater than 0.088312
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= 0.545482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262986 7.156221
2 0.385093 10.478909
3 0.545504 14.843920
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.867016989026766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9833 %
Double Excitation Contribution : 6.0167 %
||T1||/||T2|| : 3.9523
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 | | 0.928597 |
| 2 1 | 2 5 | 126 | | -0.261136 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103457 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072912 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080319 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057143 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2947 %
Double Excitation Contribution : 5.7053 %
||T1||/||T2|| : 4.0654
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 | | 0.252098 |
| 2 1 | 2 5 | 126 | | 0.911360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050041 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090606 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104569 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5150 %
Double Excitation Contribution : 19.4850 %
||T1||/||T2|| : 2.0328
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 | | 0.876705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132462 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210192 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.138433 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.199977 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092896 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091362 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.089049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179460
Printed all double excitations greater than 0.088284
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= 0.385093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263258 7.163612
2 0.385350 10.485894
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= 0.385350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263258 7.163602
2 0.385349 10.485885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.027171830518952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0254 %
Double Excitation Contribution : 5.9746 %
||T1||/||T2|| : 3.9670
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 | | 0.928784 |
| 2 1 | 2 5 | 126 | | -0.261315 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102810 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072741 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080122 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056930 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193933
Printed all double excitations greater than 0.048886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3433 %
Double Excitation Contribution : 5.6567 %
||T1||/||T2|| : 4.0839
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 | | 0.252199 |
| 2 1 | 2 5 | 126 | | 0.911580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.049903 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.089778 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104053 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194261
Printed all double excitations greater than 0.047568
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263445 7.168703
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263445 7.168696
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 -124.149076280728224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0533 %
Double Excitation Contribution : 5.9467 %
||T1||/||T2|| : 3.9769
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 | | 0.928927 |
| 2 1 | 2 5 | 126 | | -0.261378 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102380 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072651 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079983 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056789 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193962
Printed all double excitations greater than 0.048772
*******************************************************************************
--------------------------
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= 0.553703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1792405813 4.8773843240
2 0.3506802735 9.5424956580
3 0.5510203369 14.9940260946
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233280437235791
@@ 2 2 -124.061840745011594
@@ 2 3 -123.861500681657105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3765 %
Double Excitation Contribution (+/-): 0.0727 % / 0.5508 %
||T1||/||T2|| : 12.6244
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 | | 0.788324 |
| 2 1 | 2 5 | 126 | | -0.593483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027248 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020829 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017065 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7625 %
Double Excitation Contribution (+/-): 0.1120 % / 1.1254 %
||T1||/||T2|| : 8.9337
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 | | 0.596191 |
| 2 1 | 2 5 | 126 | | 0.767154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022735 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022935 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025683 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023322 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.1255 % / 1.8383 %
||T1||/||T2|| : 7.0656
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 | | 0.975713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.038585 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040674 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.041063 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
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= 0.551020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179243 4.877441
2 0.350682 9.542546
3 0.551022 14.994082
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.861498643334912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3765 %
Double Excitation Contribution (+/-): 0.0727 % / 0.5508 %
||T1||/||T2|| : 12.6244
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 | | 0.788323 |
| 2 1 | 2 5 | 126 | | -0.593485 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027248 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020829 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017065 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7625 %
Double Excitation Contribution (+/-): 0.1120 % / 1.1254 %
||T1||/||T2|| : 8.9337
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 | | 0.596190 |
| 2 1 | 2 5 | 126 | | 0.767155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022735 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022935 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025683 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023322 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.1255 % / 1.8383 %
||T1||/||T2|| : 7.0656
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 | | 0.975714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.038585 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040674 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.041063 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
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= 0.350682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179457 4.883263
2 0.350960 9.550094
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= 0.350960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179456 4.883258
2 0.350959 9.550089
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.061561678130943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3815 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5464 %
||T1||/||T2|| : 12.6756
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 | | 0.788175 |
| 2 1 | 2 5 | 126 | | -0.593731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027053 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020761 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017019 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.1104 % / 1.1147 %
||T1||/||T2|| : 8.9790
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 | | 0.596391 |
| 2 1 | 2 5 | 126 | | 0.767084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022479 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045371 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029167 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028544 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022721 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025556 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023220 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179621 4.887727
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179621 4.887725
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.232900441430417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.0717 % / 0.5430 %
||T1||/||T2|| : 12.7148
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 | | 0.788126 |
| 2 1 | 2 5 | 126 | | -0.593844 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026909 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020713 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016982 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015681
*******************************************************************************
--------------------------
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= 0.552136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629757163 7.1559332529
2 0.3850828355 10.4786369893
3 0.5454817965 14.8433147430
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.149545302292410
@@ 3 2 -124.027438183052396
@@ 3 3 -123.867039222084884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9828 %
Double Excitation Contribution : 6.0172 %
||T1||/||T2|| : 3.9521
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 | | 0.928596 |
| 3 1 | 2 5 | 126 | | -0.261128 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103474 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072901 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080325 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057149 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2947 %
Double Excitation Contribution : 5.7053 %
||T1||/||T2|| : 4.0654
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 | | 0.252106 |
| 3 1 | 2 5 | 126 | | 0.911358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050040 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090612 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104566 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5024 %
Double Excitation Contribution : 19.4976 %
||T1||/||T2|| : 2.0320
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 | | 0.876630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132525 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210232 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.138552 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.200051 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092930 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091385 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.089079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179446
Printed all double excitations greater than 0.088312
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= 0.545482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262986 7.156221
2 0.385093 10.478909
3 0.545504 14.843920
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.867016989026737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9833 %
Double Excitation Contribution : 6.0167 %
||T1||/||T2|| : 3.9523
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 | | 0.928597 |
| 3 1 | 2 5 | 126 | | -0.261136 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103457 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072912 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080319 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057143 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2947 %
Double Excitation Contribution : 5.7053 %
||T1||/||T2|| : 4.0654
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 | | 0.252098 |
| 3 1 | 2 5 | 126 | | 0.911360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050041 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090606 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104569 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5150 %
Double Excitation Contribution : 19.4850 %
||T1||/||T2|| : 2.0328
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 | | 0.876705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132462 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210192 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.138433 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.199977 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092896 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091362 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.089049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179460
Printed all double excitations greater than 0.088284
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= 0.385093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263258 7.163612
2 0.385350 10.485894
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= 0.385350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263258 7.163602
2 0.385349 10.485885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.027171830518867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0254 %
Double Excitation Contribution : 5.9746 %
||T1||/||T2|| : 3.9670
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 | | 0.928784 |
| 3 1 | 2 5 | 126 | | -0.261315 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102810 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072741 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080122 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056930 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193933
Printed all double excitations greater than 0.048886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3433 %
Double Excitation Contribution : 5.6567 %
||T1||/||T2|| : 4.0839
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 | | 0.252199 |
| 3 1 | 2 5 | 126 | | 0.911580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.049903 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.089778 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104053 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194261
Printed all double excitations greater than 0.047568
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263445 7.168703
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263445 7.168696
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 -124.149076280728224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0533 %
Double Excitation Contribution : 5.9467 %
||T1||/||T2|| : 3.9769
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 | | 0.928927 |
| 3 1 | 2 5 | 126 | | -0.261378 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102380 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072651 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079983 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056789 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193962
Printed all double excitations greater than 0.048772
*******************************************************************************
--------------------------
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= 0.553703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1792405813 4.8773843240
2 0.3506802735 9.5424956580
3 0.5510203369 14.9940260946
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233280437235805
@@ 3 2 -124.061840745011494
@@ 3 3 -123.861500681657049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3765 %
Double Excitation Contribution (+/-): 0.0727 % / 0.5508 %
||T1||/||T2|| : 12.6244
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 | | 0.788324 |
| 3 1 | 2 5 | 126 | | -0.593483 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027248 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020829 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017065 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7625 %
Double Excitation Contribution (+/-): 0.1120 % / 1.1254 %
||T1||/||T2|| : 8.9337
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 | | 0.596191 |
| 3 1 | 2 5 | 126 | | 0.767154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022735 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022935 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025683 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023322 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.1255 % / 1.8383 %
||T1||/||T2|| : 7.0656
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 | | 0.975713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.038585 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040674 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.041063 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
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= 0.551020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179243 4.877441
2 0.350682 9.542546
3 0.551022 14.994082
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.861498643334855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3765 %
Double Excitation Contribution (+/-): 0.0727 % / 0.5508 %
||T1||/||T2|| : 12.6244
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 | | 0.788323 |
| 3 1 | 2 5 | 126 | | -0.593485 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027248 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020829 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017065 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7625 %
Double Excitation Contribution (+/-): 0.1120 % / 1.1254 %
||T1||/||T2|| : 8.9337
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 | | 0.596190 |
| 3 1 | 2 5 | 126 | | 0.767155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022735 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022935 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025683 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023322 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.1255 % / 1.8383 %
||T1||/||T2|| : 7.0656
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 | | 0.975714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.038585 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040674 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.041063 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
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= 0.350682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179457 4.883263
2 0.350960 9.550094
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= 0.350960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179456 4.883258
2 0.350959 9.550089
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.061561678130843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3815 %
Double Excitation Contribution (+/-): 0.0721 % / 0.5464 %
||T1||/||T2|| : 12.6756
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 | | 0.788175 |
| 3 1 | 2 5 | 126 | | -0.593731 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027053 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020761 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017019 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.1104 % / 1.1147 %
||T1||/||T2|| : 8.9790
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 | | 0.596391 |
| 3 1 | 2 5 | 126 | | 0.767084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022479 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045371 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029167 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028544 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022721 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025556 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023220 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179621 4.887727
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179621 4.887725
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.232900441430431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.0717 % / 0.5430 %
||T1||/||T2|| : 12.7148
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 | | 0.788126 |
| 3 1 | 2 5 | 126 | | -0.593844 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026909 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020713 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016982 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015681
*******************************************************************************
--------------------------
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= 0.648916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4493863187 12.2284237761
2 0.5475973576 14.9008820907
3 0.6328390060 17.2204253341
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.963134699871915
@@ 4 2 -123.864923660918592
@@ 4 3 -123.779682012589547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2648 %
Double Excitation Contribution : 42.7352 %
||T1||/||T2|| : 1.1576
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 | | 0.745560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.364288 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.318365 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.318365 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.234597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.151347
Printed all double excitations greater than 0.130744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.8259 %
Double Excitation Contribution : 58.1741 %
||T1||/||T2|| : 0.8479
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 | | 0.610960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.443282 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.365978 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.365978 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.192285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.129346
Printed all double excitations greater than 0.152544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9882 %
Double Excitation Contribution : 76.0118 %
||T1||/||T2|| : 0.5618
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 | | -0.314644 |
| 2 3 | 2 1 | 113 | | 0.127774 |
| 3 2 | 1 1 | 81 | | 0.314644 |
| 3 2 | 2 1 | 82 | | -0.127774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.567983 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.567983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.097955
Printed all double excitations greater than 0.174370
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= 0.632839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449478 12.230912
2 0.547727 14.904412
3 0.632987 17.224462
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= 0.632987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449477 12.230889
2 0.547726 14.904381
3 0.632986 17.224426
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.779534975754487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3510 %
Double Excitation Contribution : 42.6490 %
||T1||/||T2|| : 1.1596
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 | | 0.746152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.363807 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.318039 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.318039 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.234426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.151461
Printed all double excitations greater than 0.130612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7608 %
Double Excitation Contribution : 58.2392 %
||T1||/||T2|| : 0.8468
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 | | 0.610364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.443482 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.366266 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.366266 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.192516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.129245
Printed all double excitations greater than 0.152629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2807 %
Double Excitation Contribution : 75.7193 %
||T1||/||T2|| : 0.5663
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 | | -0.316356 |
| 2 3 | 2 1 | 113 | | 0.128997 |
| 3 2 | 1 1 | 81 | | 0.316356 |
| 3 2 | 2 1 | 82 | | -0.128997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.566778 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.566778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.098551
Printed all double excitations greater than 0.174034
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= 0.547726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449941 12.243506
2 0.548388 14.922400
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= 0.548388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449937 12.243414
2 0.548383 14.922267
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.864137766246628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7966 %
Double Excitation Contribution : 42.2034 %
||T1||/||T2|| : 1.1702
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 | | 0.749183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.361287 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.316341 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.316341 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.233618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.152048
Printed all double excitations greater than 0.129928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4554 %
Double Excitation Contribution : 58.5446 %
||T1||/||T2|| : 0.8415
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 | | 0.607294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.444149 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.367653 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.367653 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.194073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.128772
Printed all double excitations greater than 0.153029
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450436 12.256976
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450433 12.256911
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.962087807167009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2798 %
Double Excitation Contribution : 41.7202 %
||T1||/||T2|| : 1.1819
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 | | 0.752451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.358606 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.314469 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.314469 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.232676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.152682
Printed all double excitations greater than 0.129182
*******************************************************************************
--------------------------
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= 0.633120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4716243503 12.8335513985
2 0.4873440559 13.2613063472
3 0.6270470734 17.0628188317
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.940896668257679
@@ 4 2 -123.925176962658242
@@ 4 3 -123.785473945157520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7383 %
Double Excitation Contribution (+/-): 0.0985 % / 1.1632 %
||T1||/||T2|| : 8.8464
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 | | 0.985917 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025278 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025278 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045034 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035178 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031991 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029427 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1468 %
Double Excitation Contribution (+/-): 0.5474 % / 89.3058 %
||T1||/||T2|| : 0.3360
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 | | 0.181864 |
| 2 3 | 2 1 | 113 | | -0.125713 |
| 3 2 | 1 1 | 81 | | -0.181864 |
| 3 2 | 2 1 | 82 | | 0.125713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538240 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469616 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469616 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.063708
Printed all double excitations greater than 0.189582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7521 %
Double Excitation Contribution (+/-): 0.5081 % / 8.7398 %
||T1||/||T2|| : 3.1326
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 | | 0.552690 |
| 2 3 | 2 1 | 113 | | -0.343340 |
| 3 2 | 1 1 | 81 | | 0.552690 |
| 3 2 | 2 1 | 82 | | -0.343340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176653 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.176653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060821
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= 0.627047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471628 12.833657
2 0.487412 13.263167
3 0.627039 17.062606
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.785481775950089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7383 %
Double Excitation Contribution (+/-): 0.0985 % / 1.1632 %
||T1||/||T2|| : 8.8465
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 | | 0.985916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025276 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025276 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045034 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035178 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031991 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029427 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1468 %
Double Excitation Contribution (+/-): 0.5474 % / 89.3058 %
||T1||/||T2|| : 0.3360
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 | | 0.181864 |
| 2 3 | 2 1 | 113 | | -0.125713 |
| 3 2 | 1 1 | 81 | | -0.181864 |
| 3 2 | 2 1 | 82 | | 0.125713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538240 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469616 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469616 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.063708
Printed all double excitations greater than 0.189582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7521 %
Double Excitation Contribution (+/-): 0.5081 % / 8.7398 %
||T1||/||T2|| : 3.1326
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 | | 0.552690 |
| 2 3 | 2 1 | 113 | | -0.343340 |
| 3 2 | 1 1 | 81 | | 0.552690 |
| 3 2 | 2 1 | 82 | | -0.343340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176653 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.176653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060821
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= 0.487412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471805 12.838462
2 0.489059 13.307985
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= 0.489059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471804 12.838436
2 0.489043 13.307531
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.923478251370142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7469 %
Double Excitation Contribution (+/-): 0.0975 % / 1.1556 %
||T1||/||T2|| : 8.8770
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 | | 0.985955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025169 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025169 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044825 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035105 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031936 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029343 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2997 %
Double Excitation Contribution (+/-): 0.5404 % / 89.1599 %
||T1||/||T2|| : 0.3389
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 | | 0.183155 |
| 2 3 | 2 1 | 113 | | -0.126796 |
| 3 2 | 1 1 | 81 | | -0.183155 |
| 3 2 | 2 1 | 82 | | 0.126796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.536877 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469579 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469579 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.064186
Printed all double excitations greater than 0.189420
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471814 12.838707
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.940707214674106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7469 %
Double Excitation Contribution (+/-): 0.0975 % / 1.1556 %
||T1||/||T2|| : 8.8770
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 | | 0.985955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025169 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025169 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044825 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035105 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031936 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029343 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022389
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9761625194
Total MP2 energy: -124.3892950535
Total CC2 energy: -124.3921357015
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2955008 | 8.04098 | 64854.918 | 97.25 |
| ^1A1 | 2 | 0.3466041 | 9.43158 | 76070.798 | 97.57 |
| ^1A1 | 3 | 0.4967378 | 13.51692 | 109021.355 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2678483 | 7.28852 | 58785.905 | 99.47 |
| ^3A1 | 2 | 0.3129874 | 8.51682 | 68692.797 | 99.56 |
| ^3A1 | 3 | 0.4604836 | 12.53040 | 101064.474 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2667900 | 7.25972 | 58553.627 | 96.83 |
| ^1B1 | 2 | 0.3874523 | 10.54311 | 85035.950 | 97.29 |
| ^1B1 | 3 | 0.5602414 | 15.24494 | 122958.774 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1768254 | 4.81166 | 38808.696 | 99.68 |
| ^3B1 | 2 | 0.3525163 | 9.59246 | 77368.381 | 99.40 |
| ^3B1 | 3 | 0.5552853 | 15.11008 | 121871.038 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2667900 | 7.25972 | 58553.627 | 96.83 |
| ^1B2 | 2 | 0.3874523 | 10.54311 | 85035.950 | 97.29 |
| ^1B2 | 3 | 0.5602414 | 15.24494 | 122958.774 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1768254 | 4.81166 | 38808.696 | 99.68 |
| ^3B2 | 2 | 0.3525163 | 9.59246 | 77368.381 | 99.40 |
| ^3B2 | 3 | 0.5552853 | 15.11008 | 121871.038 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4869245 | 13.24989 | 106867.583 | 95.89 |
| ^1A2 | 2 | 0.6499304 | 17.68551 | 142643.244 | 95.65 |
| ^1A2 | 3 | 0.6513861 | 17.72512 | 142962.722 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4747102 | 12.91752 | 104186.841 | 99.51 |
| ^3A2 | 2 | 0.6346861 | 17.27069 | 139297.489 | 98.63 |
| ^3A2 | 3 | 0.6489615 | 17.65914 | 142430.592 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0966349488
2 ^1A1 -124.0455316399
3 ^1A1 -123.8953978545
1 ^3A1 -124.1242874063
2 ^3A1 -124.0791482847
3 ^3A1 -123.9316520723
1 ^1B1 -124.1253457440
2 ^1B1 -124.0046834031
3 ^1B1 -123.8318942978
1 ^3B1 -124.2153102682
2 ^3B1 -124.0396194184
3 ^3B1 -123.8368503903
1 ^1B2 -124.1253457440
2 ^1B2 -124.0046834031
3 ^1B2 -123.8318942978
1 ^3B2 -124.2153102682
2 ^3B2 -124.0396194184
3 ^3B2 -123.8368503903
1 ^1A2 -123.9052111599
2 ^1A2 -123.7422052559
3 ^1A2 -123.7407496055
1 ^3A2 -123.9174255191
2 ^3A2 -123.7574496375
3 ^3A2 -123.7431741679
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.3921357015
Total CCSD energy: -124.4010826339
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2956127 | 8.04403 | 64879.496 | 95.62 |
| ^1A1 | 2 | 0.3445769 | 9.37642 | 75625.898 | 95.41 |
| ^1A1 | 3 | 0.4948601 | 13.46583 | 108609.245 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2699921 | 7.34686 | 59256.413 | 99.16 |
| ^3A1 | 2 | 0.3149826 | 8.57111 | 69130.680 | 99.23 |
| ^3A1 | 3 | 0.4613378 | 12.55364 | 101251.940 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2654702 | 7.22381 | 58263.982 | 94.75 |
| ^1B1 | 2 | 0.3872432 | 10.53742 | 84990.048 | 95.16 |
| ^1B1 | 3 | 0.5521365 | 15.02440 | 121179.949 | 88.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1794748 | 4.88376 | 39390.157 | 99.47 |
| ^3B1 | 2 | 0.3527037 | 9.59756 | 77409.520 | 98.94 |
| ^3B1 | 3 | 0.5537035 | 15.06704 | 121523.860 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2654702 | 7.22381 | 58263.982 | 94.75 |
| ^1B2 | 2 | 0.3872432 | 10.53742 | 84990.048 | 95.16 |
| ^1B2 | 3 | 0.5521365 | 15.02440 | 121179.949 | 88.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1794748 | 4.88376 | 39390.157 | 99.47 |
| ^3B2 | 2 | 0.3527037 | 9.59756 | 77409.520 | 98.94 |
| ^3B2 | 3 | 0.5537035 | 15.06704 | 121523.860 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4642362 | 12.63251 | 101888.069 | 73.93 |
| ^1A2 | 2 | 0.5770579 | 15.70254 | 126649.558 | 31.86 |
| ^1A2 | 3 | 0.6489158 | 17.65790 | 142420.558 | 85.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4735302 | 12.88541 | 103927.872 | 98.94 |
| ^3A2 | 2 | 0.5311378 | 14.45299 | 116571.262 | 17.89 |
| ^3A2 | 3 | 0.6331196 | 17.22806 | 138953.680 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1054698973
2 ^1A1 -124.0565056866
3 ^1A1 -123.9062224984
1 ^3A1 -124.1310905477
2 ^3A1 -124.0861000761
3 ^3A1 -123.9397448446
1 ^1B1 -124.1356123980
2 ^1B1 -124.0138394770
3 ^1B1 -123.8489461531
1 ^3B1 -124.2216078726
2 ^3B1 -124.0483789036
3 ^3B1 -123.8473791826
1 ^1B2 -124.1356123980
2 ^1B2 -124.0138394770
3 ^1B2 -123.8489461531
1 ^3B2 -124.2216078726
2 ^3B2 -124.0483789036
3 ^3B2 -123.8473791826
1 ^1A2 -123.9368464267
2 ^1A2 -123.8240247835
3 ^1A2 -123.7521668186
1 ^3A2 -123.9275524043
2 ^3A2 -123.8699448796
3 ^3A2 -123.7679630753
Total SCF energy: -123.9761625194
Total RSTAR energy: -124.4010826339
Total CC3 energy: -124.4125210185
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2921889 | 7.95087 | 64128.056 | 94.87 |
| ^1A1 | 2 | 0.3425818 | 9.32212 | 75188.007 | 94.85 |
| ^1A1 | 3 | 0.4900565 | 13.33511 | 107554.958 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2673626 | 7.27531 | 58679.309 | 99.00 |
| ^3A1 | 2 | 0.3140717 | 8.54633 | 68930.781 | 99.12 |
| ^3A1 | 3 | 0.4587533 | 12.48331 | 100684.701 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2634447 | 7.16870 | 57819.436 | 94.05 |
| ^1B1 | 2 | 0.3853492 | 10.48588 | 84574.370 | 94.34 |
| ^1B1 | 3 | 0.5455040 | 14.84392 | 119724.295 | 80.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1796206 | 4.88772 | 39422.160 | 99.39 |
| ^3B1 | 2 | 0.3509593 | 9.55009 | 77026.671 | 98.77 |
| ^3B1 | 3 | 0.5510224 | 14.99408 | 120935.432 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2634447 | 7.16870 | 57819.436 | 94.05 |
| ^1B2 | 2 | 0.3853492 | 10.48588 | 84574.370 | 94.34 |
| ^1B2 | 3 | 0.5455040 | 14.84392 | 119724.295 | 80.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1796206 | 4.88772 | 39422.160 | 99.39 |
| ^3B2 | 2 | 0.3509593 | 9.55009 | 77026.671 | 98.77 |
| ^3B2 | 3 | 0.5510224 | 14.99408 | 120935.432 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4504332 | 12.25691 | 98858.662 | 58.28 |
| ^1A2 | 2 | 0.5483833 | 14.92227 | 120356.211 | 41.46 |
| ^1A2 | 3 | 0.6329860 | 17.22443 | 138924.377 | 24.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4718138 | 12.83871 | 103551.160 | 98.75 |
| ^3A2 | 2 | 0.4890428 | 13.30753 | 107332.480 | 10.30 |
| ^3A2 | 3 | 0.6270392 | 17.06261 | 137619.205 | 90.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1203320914
2 ^1A1 -124.0699392490
3 ^1A1 -123.9224645661
1 ^3A1 -124.1451584100
2 ^3A1 -124.0984492698
3 ^3A1 -123.9537677603
1 ^1B1 -124.1490762807
2 ^1B1 -124.0271718305
3 ^1B1 -123.8670169890
1 ^3B1 -124.2329004414
2 ^3B1 -124.0615616781
3 ^3B1 -123.8614986433
1 ^1B2 -124.1490762807
2 ^1B2 -124.0271718305
3 ^1B2 -123.8670169890
1 ^3B2 -124.2329004414
2 ^3B2 -124.0615616781
3 ^3B2 -123.8614986433
1 ^1A2 -123.9620878072
2 ^1A2 -123.8641377662
3 ^1A2 -123.7795349758
1 ^3A2 -123.9407072147
2 ^3A2 -123.9234782514
3 ^3A2 -123.7854817760
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 66242.466 16787.334
Date and time (Linux) : Wed Jan 22 14:21:15 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 24 minutes 10 seconds
Total wall time used in DALTON: 4 hours 39 minutes 49 seconds
Date and time (Linux) : Wed Jan 22 14:21:15 2020
Host name : nazare013.cluster
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