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BSE-PES/Data/diatomics/BF/QZ-FC/bf_bf-20.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 12:41:44 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.73376514 Isotope 1
5 : 0.00000000 0.00000000 -1.26623486 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 -1.2662348621
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.807400 0.000000 1.000000 0.000000
IC 7.807400 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64730.77 MHz ( 2.159186 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.27271193 0.69316454 2.31214804
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 4.04 seconds
Total CPU time used in HERMIT: 4.36 seconds
Total wall time used in HERMIT: 1.11 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
-26.386388 -7.721805 -1.774466 -0.789546 -0.372247
-0.140648
Huckel EWMO eigenvalues for symmetry : 2
-0.790918 -0.248982
Huckel EWMO eigenvalues for symmetry : 3
-0.790918 -0.248982
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 12:41:46 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.10 seconds
WALL time used in FORMSUP is 0.52 seconds
@ 1 -123.814541209 2.62D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996500
@ MULPOP B 0.10; F -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.089117592 6.06D-01 -2.75D-01 5 1 1 0
Virial theorem: -V/T = 1.988573
@ MULPOP B -0.08; F 0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.106095497 1.69D-01 -1.70D-02 5 1 1 0
Virial theorem: -V/T = 1.995015
@ MULPOP B -0.13; F 0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.108009101 7.21D-02 -1.91D-03 5 1 1 0
Virial theorem: -V/T = 1.992759
@ MULPOP B -0.10; F 0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.108295865 1.33D-02 -2.87D-04 5 1 1 0
Virial theorem: -V/T = 1.993588
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 6 -124.108316155 2.05D-03 -2.03D-05 5 1 1 0
Virial theorem: -V/T = 1.993494
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 7 -124.108316656 1.76D-04 -5.01D-07 5 1 1 0
Virial theorem: -V/T = 1.993508
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 8 -124.108316660 2.68D-05 -4.00D-09 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 9 -124.108316660 5.38D-06 -9.25D-11 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP B -0.10; F 0.10;
-----------------------------------------------------------------------------
@ 10 -124.108316660 8.38D-07 -2.56D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108316660134 8.38D-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 -26.42136222 -7.65747078 -1.81868524 -0.93924156 -0.38026535
0.11171072 0.16130729 0.35467576 0.37482863 0.46871376
0.55525699 0.63286295 0.93206952 1.05792405 1.19621240
1.19652352 1.23602235 1.39589211 1.46239483 1.98216398
2.02937855 2.21258384 2.41666064 2.45558996 2.76421589
2 B1 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875
0.75716310 1.21601811 1.22175226 1.48225569 1.52619096
2.08440362 2.51935562 2.88365991 3.33843782 3.80855239
3.94802930 4.08681822 4.65905306 4.83333562 5.07623034
5.36795711
3 B2 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875
0.75716310 1.21601811 1.22175226 1.48225569 1.52619096
2.08440362 2.51935562 2.88365991 3.33843782 3.80855239
3.94802930 4.08681822 4.65905306 4.83333562 5.07623034
5.36795711
4 A2 0.37482863 1.05792405 1.19621240 1.98216398 2.41666064
3.40489776 3.77321502 3.82575658 5.06331011 5.49139583
6.00833780 11.82593221 12.31385288 14.91815843 15.81098336
31.46080508
E(LUMO) : 0.09836877 au (symmetry 3)
- E(HOMO) : -0.38026535 au (symmetry 1)
------------------------------------------
gap : 0.47863412 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.196 0.795
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108316660134
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -146.608316660134
@ Final gradient norm: 0.000000837946
Date and time (Linux) : Wed Jan 22 12:41:46 2020
Host name : nazare034.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 1.0019 -0.0224 0.0084 -0.0040 -0.0988 0.1156
2 B :s 0.0001 0.0180 0.3547 -0.4783 0.7029 -0.5985 0.7857
3 B :s -0.0016 -0.0071 0.0242 -0.0949 -0.1231 -3.5001 3.7714
4 B :s 0.0006 -0.0009 -0.1933 0.2817 0.1505 2.8051 -5.1864
5 B :s 0.0000 -0.0056 -0.0974 0.1588 0.3037 6.5959 -5.5536
6 B :pz 0.0005 0.0333 0.3740 -0.4778 -0.6056 0.2383 -0.1006
7 B :pz -0.0017 -0.0208 -0.0266 -0.0276 -0.0009 0.1581 0.6466
8 B :pz 0.0003 -0.0161 -0.1768 0.2584 0.0766 -2.1685 -3.1523
9 B :pz -0.0001 -0.0085 -0.0937 0.1271 0.0932 0.9794 1.5423
10 B :dxx 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597
11 B :dyy 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597
12 B :dzz -0.0000 0.0001 0.0173 -0.0182 -0.0059 0.1287 -0.1604
13 B :dxx -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021
14 B :dyy -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021
15 B :dzz -0.0003 -0.0046 0.0080 -0.0411 -0.0419 -1.2674 1.2644
16 B :dxx -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822
17 B :dyy -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822
18 B :dzz 0.0000 -0.0004 0.0024 -0.0051 -0.0402 -1.3509 1.1797
19 B :fxxz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189
20 B :fyyz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189
21 B :fzzz 0.0001 0.0007 0.0061 -0.0063 -0.0017 0.0009 0.0183
22 B :fxxz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932
23 B :fyyz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932
24 B :fzzz -0.0001 -0.0003 0.0039 -0.0114 -0.0003 0.1374 0.3083
25 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545
26 B :g500 0.0000 0.0000 -0.0013 0.0017 0.0029 0.0886 -0.1090
27 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052
28 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545
29 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052
30 B :g500 0.0000 0.0001 0.0021 -0.0011 0.0002 0.0496 -0.0494
31 F :s 1.0018 -0.0008 -0.0101 0.0001 -0.0000 0.0051 -0.0018
32 F :s 0.0080 0.0055 0.9063 0.2553 -0.1145 -0.1018 -0.0966
33 F :s 0.0004 0.0017 0.0151 -0.0048 -0.0112 -0.1196 -0.0096
34 F :s -0.0022 -0.0001 -0.0703 0.1055 0.0198 -0.0270 -0.1816
35 F :s -0.0040 -0.0002 -0.0763 0.1186 0.0269 1.5061 0.4322
36 F :pz -0.0052 -0.0056 -0.1706 0.9195 0.1366 -0.0935 0.0189
37 F :pz 0.0033 0.0026 -0.0015 0.0095 0.0048 -0.0190 -0.0844
38 F :pz -0.0005 -0.0150 0.0434 -0.1283 -0.0319 0.0375 0.3910
39 F :pz 0.0012 0.0007 0.0298 -0.0757 -0.0146 -0.5016 -0.2969
45 F :dzz 0.0006 0.0001 0.0035 -0.0077 -0.0031 -0.0117 -0.0049
46 F :dxx 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408
47 F :dyy 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408
48 F :dzz 0.0008 0.0029 0.0075 0.0087 -0.0000 -0.0490 -0.0229
52 F :fxxz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405
53 F :fyyz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405
54 F :fzzz 0.0001 0.0012 -0.0020 0.0069 0.0013 -0.0199 -0.0402
Orbital 8 9 10 11 12 13 14
1 B :s -0.1675 -0.0000 -0.1039 0.2926 -0.0190 -0.2691 0.0000
2 B :s -0.5811 -0.0000 -0.2769 0.7842 -0.0878 -1.3352 0.0000
3 B :s -4.6048 -0.0000 -4.7724 10.1987 -1.6398 -9.3028 0.0000
4 B :s 13.7719 0.0000 -1.4208 -20.7223 -4.1415 20.7612 -0.0000
5 B :s 3.4946 -0.0000 6.8537 -7.2663 1.7720 4.4412 0.0000
6 B :pz -0.0468 -0.0000 -0.1088 0.4226 -0.3907 0.8696 0.0000
7 B :pz 1.9689 -0.0000 0.0021 0.8775 -3.6961 2.3305 -0.0000
8 B :pz -1.2011 0.0000 -8.8538 -7.3803 7.1803 -5.9036 -0.0000
9 B :pz 0.4783 -0.0000 1.1163 1.1896 0.2721 0.6815 0.0000
10 B :dxx 0.2229 0.1321 0.1526 -0.4583 -0.0437 0.3804 -0.3223
11 B :dyy 0.2229 -0.1321 0.1526 -0.4583 -0.0437 0.3804 0.3223
12 B :dzz 0.1754 -0.0000 0.1823 -0.3471 0.2590 0.2571 0.0000
13 B :dxx -1.8456 -0.7575 -1.2630 3.5998 0.2746 -2.9763 2.2341
14 B :dyy -1.8456 0.7575 -1.2630 3.5998 0.2746 -2.9763 -2.2341
15 B :dzz -0.6486 0.0000 -2.3134 2.8926 -2.5941 -2.5700 -0.0000
16 B :dxx -1.5334 0.6624 -1.3745 2.4367 -0.4948 -1.8644 -0.5438
17 B :dyy -1.5334 -0.6624 -1.3745 2.4367 -0.4948 -1.8644 0.5438
18 B :dzz -0.1215 0.0000 -2.9345 2.3253 0.8068 -0.8119 -0.0000
19 B :fxxz 0.0141 -0.0011 0.0333 0.0314 -0.0131 0.0743 -0.0170
20 B :fyyz 0.0141 0.0011 0.0333 0.0314 -0.0131 0.0743 0.0170
21 B :fzzz 0.0505 -0.0000 -0.0152 0.0300 -0.0559 0.0558 0.0000
22 B :fxxz 0.4775 0.0175 0.4073 0.4973 -1.1016 1.0249 0.1868
23 B :fyyz 0.4775 -0.0175 0.4073 0.4973 -1.1016 1.0249 -0.1868
24 B :fzzz 0.7316 -0.0000 0.2033 0.4874 -1.2048 1.2477 -0.0000
25 B :g500 0.0771 0.0633 0.0472 -0.1541 -0.0302 0.1182 -0.1707
26 B :g500 0.1542 0.0000 0.0945 -0.3083 -0.0604 0.2364 -0.0000
27 B :g500 0.0906 0.0645 0.1519 -0.2537 0.1306 0.2089 -0.1652
28 B :g500 0.0771 -0.0633 0.0472 -0.1541 -0.0302 0.1182 0.1707
29 B :g500 0.0906 -0.0645 0.1519 -0.2537 0.1306 0.2089 0.1652
30 B :g500 0.0346 -0.0000 0.0824 -0.0991 0.1562 0.1069 0.0000
31 F :s -0.0245 0.0000 0.0492 0.0079 -0.0200 -0.0320 0.0000
32 F :s -0.0721 -0.0000 0.4588 0.1894 -0.0127 -0.1856 0.0000
33 F :s 0.4057 -0.0000 -0.7475 -0.1482 0.1050 0.3409 0.0000
34 F :s -0.0361 0.0000 -0.4420 -0.5800 0.7027 0.3890 -0.0000
35 F :s -9.1164 -0.0000 13.4128 5.1707 3.3863 -8.1507 0.0000
36 F :pz -0.1741 -0.0000 0.0586 -0.1058 0.0548 0.4250 -0.0000
37 F :pz -0.1427 -0.0000 0.0376 -0.1634 0.0193 -0.3305 0.0000
38 F :pz 0.9664 0.0000 -0.5364 0.7066 -0.1186 1.7116 -0.0000
39 F :pz 2.3610 0.0000 -2.7561 -1.9486 -4.4306 0.7810 -0.0000
40 F :dxx 0.0107 0.0010 -0.0191 -0.0024 0.0059 0.0112 0.0047
41 F :dyy 0.0107 -0.0010 -0.0191 -0.0024 0.0059 0.0112 -0.0047
42 F :dzz 0.0057 0.0000 -0.0117 -0.0013 0.0101 0.0096 -0.0000
43 F :dxx 0.0233 0.0028 -0.0508 -0.0093 0.0167 0.0241 0.0069
44 F :dyy 0.0233 -0.0028 -0.0508 -0.0093 0.0167 0.0241 -0.0069
45 F :dzz 0.0509 0.0000 -0.0734 -0.0236 -0.0173 0.0253 -0.0000
46 F :dxx 0.3339 0.0085 -0.7079 -0.2349 0.1647 0.2999 0.0426
47 F :dyy 0.3339 -0.0085 -0.7079 -0.2349 0.1647 0.2999 -0.0426
48 F :dzz 0.1996 -0.0000 -0.4878 -0.1495 0.4181 0.4299 0.0000
52 F :fxxz -0.0640 0.0011 0.0092 -0.0760 -0.0044 -0.1659 -0.0000
53 F :fyyz -0.0640 -0.0011 0.0092 -0.0760 -0.0044 -0.1659 0.0000
54 F :fzzz -0.0414 -0.0000 -0.0177 -0.0863 -0.0582 -0.1756 0.0000
56 F :g500 0.0098 -0.0000 -0.0160 -0.0018 0.0015 0.0087 0.0000
57 F :g500 0.0058 0.0001 -0.0121 -0.0039 0.0050 0.0062 0.0010
59 F :g500 0.0058 -0.0001 -0.0121 -0.0039 0.0050 0.0062 -0.0010
Orbital 15
10 B :dxx -0.1512
11 B :dyy 0.1512
13 B :dxx 1.0456
14 B :dyy -1.0456
16 B :dxx -0.2175
17 B :dyy 0.2175
19 B :fxxz 0.0508
20 B :fyyz -0.0508
22 B :fxxz -0.4759
23 B :fyyz 0.4759
25 B :g500 -0.0779
27 B :g500 -0.0974
28 B :g500 0.0779
29 B :g500 0.0974
52 F :fxxz -0.0194
53 F :fyyz 0.0194
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942
2 B :px 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774
3 B :px 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060
4 B :px 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302
5 B :dxz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187
6 B :dxz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063
7 B :dxz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581
8 B :fxxx 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
9 B :fxyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
10 B :fxzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558
11 B :fxxx -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
12 B :fxyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
13 B :fxzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735
14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060
17 F :px -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614
18 F :px -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052
19 F :px 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215
20 F :px 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850
22 F :dxz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106
23 F :dxz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377
24 F :fxxx -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
25 F :fxyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
26 F :fxzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008
27 F :fxxx -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
28 F :fxyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
29 F :fxzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431
Orbital 8 9 10 11
1 B :px -0.0000 -0.1309 0.9930 0.5421
2 B :px 0.0000 1.0622 -2.2239 0.1732
3 B :px -0.0000 -0.8208 10.2026 2.1069
4 B :px 0.0000 0.2498 -1.2288 -0.0575
5 B :dxz 0.0000 -0.3508 0.0885 -0.6100
6 B :dxz 0.0000 3.7401 -0.5558 3.9299
7 B :dxz -0.0000 0.6859 0.1854 0.4557
8 B :fxxx -0.0265 0.0264 -0.0670 -0.0113
9 B :fxyy 0.0794 0.0264 -0.0670 -0.0113
10 B :fxzz -0.0000 0.1033 -0.1126 0.1258
11 B :fxxx 0.2177 0.0443 -1.5061 -0.2294
12 B :fxyy -0.6532 0.0443 -1.5061 -0.2294
13 B :fxzz 0.0000 1.8585 -1.3854 0.2867
14 B :g500 0.0033 -0.2323 0.0425 -0.3425
15 B :g500 -0.0100 -0.2323 0.0425 -0.3425
16 B :g500 0.0000 -0.0802 0.0245 -0.2362
17 F :px -0.0000 -0.3911 0.0618 -0.5705
18 F :px 0.0000 1.3366 -0.0577 -1.1210
19 F :px -0.0000 -5.9868 0.2410 4.6854
20 F :px 0.0000 -1.6927 -0.1634 -2.7162
21 F :dxz 0.0000 -0.0071 -0.0060 0.0133
22 F :dxz -0.0000 -0.0141 -0.0121 0.0730
23 F :dxz 0.0000 0.8920 -0.2273 1.4044
24 F :fxxx 0.0004 0.0071 0.0008 -0.0280
25 F :fxyy -0.0013 0.0071 0.0008 -0.0280
26 F :fxzz -0.0000 0.0143 0.0021 -0.0230
27 F :fxxx -0.0007 0.5100 -0.0145 -0.5534
28 F :fxyy 0.0020 0.5100 -0.0145 -0.5534
29 F :fxzz -0.0000 0.4109 0.0092 -0.6454
30 F :g500 0.0000 -0.0042 0.0019 -0.0144
31 F :g500 -0.0001 -0.0042 0.0019 -0.0144
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942
2 B :py 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774
3 B :py 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060
4 B :py 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302
5 B :dyz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187
6 B :dyz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063
7 B :dyz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581
8 B :fxxy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
9 B :fyyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034
10 B :fyzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558
11 B :fxxy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
12 B :fyyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716
13 B :fyzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735
14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448
16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060
17 F :py -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614
18 F :py -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052
19 F :py 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215
20 F :py 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850
22 F :dyz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106
23 F :dyz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377
24 F :fxxy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
25 F :fyyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060
26 F :fyzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008
27 F :fxxy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
28 F :fyyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938
29 F :fyzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431
Orbital 8 9 10 11
1 B :py -0.0000 -0.1309 0.9930 0.5421
2 B :py 0.0000 1.0622 -2.2239 0.1732
3 B :py -0.0000 -0.8208 10.2026 2.1069
4 B :py 0.0000 0.2498 -1.2288 -0.0575
5 B :dyz 0.0000 -0.3508 0.0885 -0.6100
6 B :dyz 0.0000 3.7401 -0.5558 3.9299
7 B :dyz -0.0000 0.6859 0.1854 0.4557
8 B :fxxy 0.0794 0.0264 -0.0670 -0.0113
9 B :fyyy -0.0265 0.0264 -0.0670 -0.0113
10 B :fyzz -0.0000 0.1033 -0.1126 0.1258
11 B :fxxy -0.6532 0.0443 -1.5061 -0.2294
12 B :fyyy 0.2177 0.0443 -1.5061 -0.2294
13 B :fyzz 0.0000 1.8585 -1.3854 0.2867
14 B :g500 -0.0100 -0.2323 0.0425 -0.3425
15 B :g500 0.0033 -0.2323 0.0425 -0.3425
16 B :g500 0.0000 -0.0802 0.0245 -0.2362
17 F :py 0.0000 -0.3911 0.0618 -0.5705
18 F :py 0.0000 1.3366 -0.0577 -1.1210
19 F :py -0.0000 -5.9868 0.2410 4.6854
20 F :py 0.0000 -1.6927 -0.1634 -2.7162
21 F :dyz 0.0000 -0.0071 -0.0060 0.0133
22 F :dyz 0.0000 -0.0141 -0.0121 0.0730
23 F :dyz 0.0000 0.8920 -0.2273 1.4044
24 F :fxxy -0.0013 0.0071 0.0008 -0.0280
25 F :fyyy 0.0004 0.0071 0.0008 -0.0280
26 F :fyzz 0.0000 0.0143 0.0021 -0.0230
27 F :fxxy 0.0020 0.5100 -0.0145 -0.5534
28 F :fyyy -0.0007 0.5100 -0.0145 -0.5534
29 F :fyzz 0.0000 0.4109 0.0092 -0.6454
30 F :g500 -0.0001 -0.0042 0.0019 -0.0144
31 F :g500 0.0000 -0.0042 0.0019 -0.0144
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2642 -0.6445 0.3024 -0.2422 1.5923 0.0000 -0.1748
2 B :dxy -1.5150 4.4683 -2.0912 1.6098 -6.9521 0.0000 0.9750
3 B :dxy 1.3248 -1.0876 0.4350 -0.0680 0.8539 0.0000 -0.0261
4 B :fxyz -0.0022 -0.0341 -0.1016 -0.0281 0.0476 0.0000 0.6430
5 B :fxyz 0.0351 0.3735 0.9517 0.8708 0.0063 -0.0000 0.0623
6 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 -0.2886 -0.1784
7 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 0.2886 -0.1784
8 B :g500 0.1289 -0.3304 0.1949 -0.0658 0.7377 -0.0000 0.5125
9 F :dxy 0.0019 0.0093 0.0083 0.0003 0.0022 -0.0000 0.0271
10 F :dxy 0.0057 0.0138 0.0061 -0.1337 0.0051 0.0000 0.0140
11 F :dxy 0.0170 0.0852 0.0183 -1.4558 -0.0705 -0.0000 -0.8177
13 F :fxyz 0.0021 -0.0000 0.0388 0.0289 -0.0065 0.0000 -0.1385
14 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 -0.0009 0.0235
15 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 0.0009 0.0235
16 F :g500 0.0002 0.0020 0.0022 0.0251 0.0021 0.0000 -0.0051
Orbital 8 9 10
1 B :dxy 0.0234 0.3537 0.0384
2 B :dxy 0.0570 5.3407 -1.3895
3 B :dxy 0.0271 -0.5035 0.0545
4 B :fxyz -0.7778 -0.0132 0.2126
5 B :fxyz 0.6978 -0.0469 -0.3491
6 B :g500 -0.0699 -0.6816 0.1384
7 B :g500 -0.0699 -0.6816 0.1384
8 B :g500 0.6006 -0.6925 0.1837
9 F :dxy -0.0088 -0.0276 -0.2393
10 F :dxy -0.0193 -0.0133 0.0233
11 F :dxy -0.5699 0.1589 0.9522
12 F :fxyz -0.0245 0.0026 0.0078
13 F :fxyz 0.2702 -0.0552 -0.0962
14 F :g500 -0.0055 -0.0186 -0.1511
15 F :g500 -0.0055 -0.0186 -0.1511
16 F :g500 -0.0189 -0.0083 -0.1545
Total CPU time used in SIRIUS : 2.30 seconds
Total wall time used in SIRIUS : 0.82 seconds
Date and time (Linux) : Wed Jan 22 12:41:46 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4214
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6575
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4533127468653646
Iter. 1: Coupled cluster CC2 energy : -124.4531988364344102
Iter. 2: Coupled cluster CC2 energy : -124.4560749895236427
Iter. 3: Coupled cluster CC2 energy : -124.4567232801836525
Iter. 4: Coupled cluster CC2 energy : -124.4566428473914925
Iter. 5: Coupled cluster CC2 energy : -124.4566407506866739
Iter. 6: Coupled cluster CC2 energy : -124.4566462619872027
Iter. 7: Coupled cluster CC2 energy : -124.4566464377420942
Iter. 8: Coupled cluster CC2 energy : -124.4566462958835444
Iter. 9: Coupled cluster CC2 energy : -124.4566463029269272
CC2 energy converged to within 0.10D-07 is -124.456646302927
Final 2-norm of the CC vector function: 1.00221460D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total MP2 energy: -124.4533127469
Total CC2 energy: -124.4566463029
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3072642876 8.3610865842
2 0.3513641797 9.5611056911
3 0.5076883712 13.8149033280
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.149382015316277
@@ 1 2 -124.105282123237984
@@ 1 3 -123.948957931715313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2401 %
Double Excitation Contribution : 2.7599 %
||T1||/||T2|| : 5.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.951413 |
| 1 1 | 2 3 | 112 | | 0.212615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082276 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.034735 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.039812 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.050051 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.036059 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.036059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5006 %
Double Excitation Contribution : 2.4994 %
||T1||/||T2|| : 6.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.230941 |
| 1 1 | 2 3 | 112 | | 0.952338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070093 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.073628 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.039325 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.038025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.031619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0937 %
Double Excitation Contribution : 2.9063 %
||T1||/||T2|| : 5.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.967153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048545 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.059457 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.040578 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034096
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769127260 7.5351785791
2 0.3187507033 8.6736478538
3 0.4708046843 12.8112471529
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.179733576953680
@@ 1 2 -124.137895599660169
@@ 1 3 -123.985841618607097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4597 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4309 %
||T1||/||T2|| : 13.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.947409 |
| 1 1 | 3 3 | 113 | | -0.224708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023165 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020221 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.018697 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017611 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015813 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5528 %
Double Excitation Contribution (+/-): 0.0617 % / 0.3855 %
||T1||/||T2|| : 14.9205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031174 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.015920 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.015447 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3203 %
Double Excitation Contribution (+/-): 0.1262 % / 0.5535 %
||T1||/||T2|| : 12.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.249868 |
| 1 1 | 3 3 | 113 | | 0.929145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017211 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039484 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578807228 7.0172914280
2 0.3816691152 10.3857449340
3 0.5690950091 15.4858629434
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.198765580144453
@@ 2 2 -124.074977187756772
@@ 2 3 -123.887551293869279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9765 %
Double Excitation Contribution : 3.0235 %
||T1||/||T2|| : 5.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.923196 |
| 2 1 | 2 3 | 64 | | 0.322764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065798 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.040002 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052102 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037012 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0836 %
Double Excitation Contribution : 2.9164 %
||T1||/||T2|| : 5.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.326108 |
| 2 1 | 2 3 | 64 | | 0.905579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078544 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071130 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.040834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3333 %
Double Excitation Contribution : 3.6667 %
||T1||/||T2|| : 5.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.967189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039528 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061039 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039843 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.064957 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058586 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046668 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038297
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1569305438 4.2702973224
2 0.3579301240 9.7397741243
3 0.5615965571 15.2818196868
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.299715759099769
@@ 2 2 -124.098716178933913
@@ 2 3 -123.895049745804556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6946 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2449 %
||T1||/||T2|| : 18.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.794562 |
| 2 1 | 2 3 | 64 | | 0.588480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015823 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.012282 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.011393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5305 %
||T1||/||T2|| : 12.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.594885 |
| 2 1 | 2 3 | 64 | | 0.774869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018915 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.017720 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016644 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028747 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019974 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3987 %
Double Excitation Contribution (+/-): 0.1017 % / 0.4996 %
||T1||/||T2|| : 12.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.979622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027661 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.022585 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017316 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.017006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015509
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578807228 7.0172914280
2 0.3816691152 10.3857449340
3 0.5690950091 15.4858629434
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.198765580144396
@@ 3 2 -124.074977187756801
@@ 3 3 -123.887551293869024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9765 %
Double Excitation Contribution : 3.0235 %
||T1||/||T2|| : 5.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.923196 |
| 3 1 | 2 3 | 64 | | 0.322764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065798 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.040002 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052102 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037012 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0836 %
Double Excitation Contribution : 2.9164 %
||T1||/||T2|| : 5.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.326108 |
| 3 1 | 2 3 | 64 | | 0.905579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078544 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071130 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.040834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3333 %
Double Excitation Contribution : 3.6667 %
||T1||/||T2|| : 5.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.967189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039528 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061039 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039843 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.064957 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058586 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046668 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038297
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1569305438 4.2702973224
2 0.3579301240 9.7397741243
3 0.5615965571 15.2818196868
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.299715759099783
@@ 3 2 -124.098716178934069
@@ 3 3 -123.895049745804570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6946 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2449 %
||T1||/||T2|| : 18.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.794562 |
| 3 1 | 2 3 | 64 | | 0.588480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015823 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.012282 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.011393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5305 %
||T1||/||T2|| : 12.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.594885 |
| 3 1 | 2 3 | 64 | | 0.774869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018915 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.017720 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016644 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028747 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019974 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3987 %
Double Excitation Contribution (+/-): 0.1017 % / 0.4996 %
||T1||/||T2|| : 12.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.979622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027661 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.022585 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017316 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.017006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015509
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4945606543 13.4576799782
2 0.5710895436 15.5401369889
3 0.5724700985 15.5777037986
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.962085648665493
@@ 4 2 -123.885556759336581
@@ 4 3 -123.884176204443307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7321 %
Double Excitation Contribution : 4.2679 %
||T1||/||T2|| : 4.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.975013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.102365 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052464 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052464 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.041358 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.074976 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.045662 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.059743 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.043435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1751 %
Double Excitation Contribution : 4.8249 %
||T1||/||T2|| : 4.4414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.577824 |
| 2 3 | 2 1 | 81 | | 0.353005 |
| 3 2 | 1 1 | 49 | | -0.577824 |
| 3 2 | 2 1 | 50 | | -0.353005 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.009205 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016374 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.013409 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009205 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016374 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013409 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016374 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.013409 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009205 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016374 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.013409 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.009205 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.012287 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.012497 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.011540 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.011286 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011438 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.015242 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.011374 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.010296 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.016009 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010398 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.012407 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.008832 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012287 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.012497 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.011540 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011286 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011438 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.015242 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.011374 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010296 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.012928 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016144 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010404 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.022135 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.010756 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.015301 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.041955 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.031927 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031041 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026092 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014861 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012119 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.012174 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022435 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.023032 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015398 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014630 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008971 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.012928 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016144 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010404 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.022135 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.010756 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.015301 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.041955 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.031211 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028127 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022607 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.014101 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.010390 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.041955 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.031211 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028127 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022607 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014101 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010390 |
| 2 1 3 1 | 5 47 1 2 | 84 102 | 38090 | 0.008952 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.023150 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.023032 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013865 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012588 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | 0.008834 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.041955 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.031927 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031041 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026092 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014861 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012119 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.016009 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010398 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.012407 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.008832 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.012174 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.023150 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.023032 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013865 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012588 |
| 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | -0.008834 |
| 2 2 3 2 | 2 1 1 1 | 81 166 | 45127 | -0.008952 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022435 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.023032 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015398 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014630 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.008786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6572 %
Double Excitation Contribution : 5.3428 %
||T1||/||T2|| : 4.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.578966 |
| 2 3 | 2 1 | 81 | | 0.349822 |
| 3 2 | 1 1 | 49 | | 0.578966 |
| 3 2 | 2 1 | 50 | | 0.349822 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.048540 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.048540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046229
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4825431469 13.1306669683
2 0.5580112331 15.1842580579
3 0.5702799425 15.5181066233
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.974103156023389
@@ 4 2 -123.898635069807554
@@ 4 3 -123.886366360400189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4894 %
Double Excitation Contribution (+/-): 0.0808 % / 0.4298 %
||T1||/||T2|| : 13.9593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979709 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027739 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.020449 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.017679 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.017735 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4964 %
Double Excitation Contribution (+/-): 0.3951 % / 1.1085 %
||T1||/||T2|| : 8.0937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.570536 |
| 2 3 | 2 1 | 81 | | 0.363696 |
| 3 2 | 1 1 | 49 | | 0.570536 |
| 3 2 | 2 1 | 50 | | 0.363696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005077 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005077 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.004917 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006134 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005685 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009295 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007589 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009295 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007589 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.004917 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006134 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005685 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005364 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005982 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006110 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.005336 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.005591 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005340 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008609 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005320 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005536 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.007409 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007216 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006878 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005503 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005004 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007418 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007930 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007505 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005100 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005611 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006206 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006376 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005364 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005982 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006110 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.005336 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005591 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005340 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008609 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005320 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005536 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.007409 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007216 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006878 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005503 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005004 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005875 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006257 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006704 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007820 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005039 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009941 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.010773 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005114 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005246 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006956 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007463 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.019741 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014926 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015081 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012883 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007447 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005942 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005062 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006200 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.010682 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010417 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007834 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007274 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005875 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006257 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006704 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007820 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005039 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009941 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.010773 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005114 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005246 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006956 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007463 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017279 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013505 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013224 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010778 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006788 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005034 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017279 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013505 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011951 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013224 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009777 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010778 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007947 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006788 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005034 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009543 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010410 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005939 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006746 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006244 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005440 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019741 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014926 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015081 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012883 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.007447 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005942 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007418 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007930 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007505 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005100 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005611 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006206 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006376 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005062 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006200 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009543 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010410 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006746 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006244 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011951 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005939 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010682 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010417 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007834 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007274 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009777 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007947 |
| 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.004905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2594 %
Double Excitation Contribution (+/-): 0.4384 % / 1.3022 %
||T1||/||T2|| : 7.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.587667 |
| 2 3 | 2 1 | 81 | | -0.357620 |
| 3 2 | 1 1 | 49 | | 0.587667 |
| 3 2 | 2 1 | 50 | | 0.357620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.015854 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010874 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010874 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.007029 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006751 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005970 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006751 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.005970 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006751 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.005970 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006751 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005970 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005595 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006245 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006352 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.005687 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006077 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005868 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.009120 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005726 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005804 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.007949 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007753 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.007193 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005778 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007589 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008121 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007623 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005632 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006292 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006427 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005595 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.006245 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.006352 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.005687 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006077 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.005868 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.009120 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005726 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005804 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007949 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.007753 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.007193 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005778 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006161 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006573 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007056 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008208 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005290 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.010403 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011250 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005316 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005466 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.007255 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007777 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023868 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017334 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016220 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013667 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007848 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006216 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006162 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.012833 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011648 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008087 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007381 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006161 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006573 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007056 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008208 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005290 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.010403 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.011250 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005316 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005466 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.007255 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.007777 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.018770 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.014742 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013858 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011085 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006870 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018770 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.014742 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013154 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013858 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010460 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011085 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008697 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006870 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010241 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011690 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.006263 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006718 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006392 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005864 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.023868 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017334 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016220 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013667 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007848 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006216 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007589 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.008121 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007623 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005632 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.006292 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006427 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.006162 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.010241 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.011690 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006718 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006392 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013154 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.006263 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.012833 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011648 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.008087 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007381 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010460 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008697 |
| 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | -0.005864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.005277
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4566463029269272
Iter. 1: Coupled cluster CCSD energy : -124.4550856292803473
Iter. 2: Coupled cluster CCSD energy : -124.4625313505661097
Iter. 3: Coupled cluster CCSD energy : -124.4628484340460943
Iter. 4: Coupled cluster CCSD energy : -124.4625271686025911
Iter. 5: Coupled cluster CCSD energy : -124.4625670648591012
Iter. 6: Coupled cluster CCSD energy : -124.4625588462613734
Iter. 7: Coupled cluster CCSD energy : -124.4625588288702289
Iter. 8: Coupled cluster CCSD energy : -124.4625591402136848
Iter. 9: Coupled cluster CCSD energy : -124.4625592334543711
Iter. 10: Coupled cluster CCSD energy : -124.4625592062879207
Iter. 11: Coupled cluster CCSD energy : -124.4625592177377058
Iter. 12: Coupled cluster CCSD energy : -124.4625592185597043
CCSD energy converged to within 0.10D-07 is -124.462559218560
Final 2-norm of the CC vector function: 1.61843884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.4566463029
Total CCSD energy: -124.4625592186
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3081711255 8.3857628995
2 0.3498025818 9.5186124509
3 0.5042296223 13.7207859834
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.154388093018724
@@ 1 2 -124.112756636764644
@@ 1 3 -123.958329596224928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4445 %
Double Excitation Contribution : 4.5555 %
||T1||/||T2|| : 4.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.946198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092778 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.046193 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.069980 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067252 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050044 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045684 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9448 %
Double Excitation Contribution : 5.0552 %
||T1||/||T2|| : 4.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.203036 |
| 1 1 | 2 3 | 112 | | 0.944031 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092703 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.089758 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057987 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.064819 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.047088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4561 %
Double Excitation Contribution : 11.5439 %
||T1||/||T2|| : 2.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.923671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.080609 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.117258 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.154553 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.117258 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.154553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.188102
Printed all double excitations greater than 0.067953
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802089133 7.6248723984
2 0.3219189020 8.7598589255
3 0.4725566894 12.8589216361
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.182350305277453
@@ 1 2 -124.140640316604831
@@ 1 3 -123.990002529166020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1253 % / 0.7623 %
||T1||/||T2|| : 10.5671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.948715 |
| 1 1 | 3 3 | 113 | | -0.222198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028714 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026168 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023524 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027326 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.021002 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.021002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1864 %
Double Excitation Contribution (+/-): 0.0624 % / 0.7512 %
||T1||/||T2|| : 11.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968525 |
| 1 1 | 6 3 | 116 | | -0.199664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040600 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026448 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022745 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.025756 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8845 %
Double Excitation Contribution (+/-): 0.1367 % / 0.9788 %
||T1||/||T2|| : 9.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.240120 |
| 1 1 | 3 3 | 113 | | 0.930557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.051205 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021123
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572102073 6.9990457736
2 0.3816921235 10.3863710221
3 0.5589839842 15.2107279622
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.205349011257908
@@ 2 2 -124.080867095071753
@@ 2 3 -123.903575234326524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7844 %
Double Excitation Contribution : 5.2156 %
||T1||/||T2|| : 4.2630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.911075 |
| 2 1 | 2 3 | 64 | | 0.323435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086668 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.046643 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076557 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.047467 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3787 %
Double Excitation Contribution : 5.6213 %
||T1||/||T2|| : 4.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.318605 |
| 2 1 | 2 3 | 64 | | 0.891193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093658 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114616 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066201 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3992 %
Double Excitation Contribution : 16.6008 %
||T1||/||T2|| : 2.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.891029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109795 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.201249 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089274 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.092332 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.090977 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.197045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.182646
Printed all double excitations greater than 0.081488
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607902960 4.3753265205
2 0.3591442666 9.7728126263
3 0.5607553616 15.2589295910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.301768922604950
@@ 2 2 -124.103414951919930
@@ 2 3 -123.901803857007394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4773 %
Double Excitation Contribution (+/-): 0.0643 % / 0.4583 %
||T1||/||T2|| : 13.7957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.794679 |
| 2 1 | 2 3 | 64 | | 0.586528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024075 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016603 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015675 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8856 %
Double Excitation Contribution (+/-): 0.0962 % / 1.0181 %
||T1||/||T2|| : 9.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.590631 |
| 2 1 | 2 3 | 64 | | 0.774851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022576 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023063 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.021610 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.043613 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028259 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4458 %
Double Excitation Contribution (+/-): 0.1140 % / 1.4401 %
||T1||/||T2|| : 7.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027217 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040017 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.033422 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027566 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.027116 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025328 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033700 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024933
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572102073 6.9990457736
2 0.3816921235 10.3863710221
3 0.5589839842 15.2107279622
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.205349011257908
@@ 3 2 -124.080867095071710
@@ 3 3 -123.903575234326496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7844 %
Double Excitation Contribution : 5.2156 %
||T1||/||T2|| : 4.2630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.911075 |
| 3 1 | 2 3 | 64 | | 0.323435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086668 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.046643 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076557 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.047467 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3787 %
Double Excitation Contribution : 5.6213 %
||T1||/||T2|| : 4.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.318605 |
| 3 1 | 2 3 | 64 | | 0.891193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093658 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114616 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066201 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3992 %
Double Excitation Contribution : 16.6008 %
||T1||/||T2|| : 2.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.891029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109795 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.201249 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089274 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.092332 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.090977 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.197045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.182646
Printed all double excitations greater than 0.081488
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607902960 4.3753265205
2 0.3591442666 9.7728126263
3 0.5607553616 15.2589295910
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.301768922604950
@@ 3 2 -124.103414951919859
@@ 3 3 -123.901803857007380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4773 %
Double Excitation Contribution (+/-): 0.0643 % / 0.4583 %
||T1||/||T2|| : 13.7957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.794679 |
| 3 1 | 2 3 | 64 | | 0.586528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024075 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016603 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015675 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8856 %
Double Excitation Contribution (+/-): 0.0962 % / 1.0181 %
||T1||/||T2|| : 9.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.590631 |
| 3 1 | 2 3 | 64 | | 0.774851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022576 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023063 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.021610 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.043613 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028259 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4458 %
Double Excitation Contribution (+/-): 0.1140 % / 1.4401 %
||T1||/||T2|| : 7.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.978009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027217 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040017 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.033422 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027566 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.027116 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025328 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033700 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024933
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545371349 12.3685846154
2 0.5463918894 14.8680796329
3 0.5736523446 15.6098743520
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.008022083662809
@@ 4 2 -123.916167329113051
@@ 4 3 -123.888906873953673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1200 %
Double Excitation Contribution : 45.8800 %
||T1||/||T2|| : 1.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.714668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.408754 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325631 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325631 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.216060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.147133
Printed all double excitations greater than 0.135470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2885 %
Double Excitation Contribution : 34.7115 %
||T1||/||T2|| : 1.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.308671 |
| 2 3 | 2 1 | 81 | | 0.184556 |
| 3 2 | 1 1 | 49 | | 0.308671 |
| 3 2 | 2 1 | 50 | | 0.184556 |
| 4 1 | 1 3 | 33 | | 0.619791 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.344941 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.267630 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.267630 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.134896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.161603
Printed all double excitations greater than 0.117833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8078 %
Double Excitation Contribution : 6.1922 %
||T1||/||T2|| : 3.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.566780 |
| 2 3 | 2 1 | 81 | | 0.357151 |
| 3 2 | 1 1 | 49 | | -0.566780 |
| 3 2 | 2 1 | 50 | | -0.357151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057947 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049768
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824007477 13.1267920893
2 0.4849471671 13.1960836857
3 0.5586230854 15.2009074061
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.980158470840962
@@ 4 2 -123.977612051453178
@@ 4 3 -123.903936133132888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.0945 % / 1.0422 %
||T1||/||T2|| : 9.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023402 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023402 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042226 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.030948 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031038 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.027670 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9085 %
Double Excitation Contribution (+/-): 0.5515 % / 73.5400 %
||T1||/||T2|| : 0.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.296526 |
| 2 3 | 2 1 | 81 | | -0.193916 |
| 3 2 | 1 1 | 49 | | 0.296526 |
| 3 2 | 2 1 | 50 | | 0.193916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.518894 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.418333 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.418333 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.273745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.101801
Printed all double excitations greater than 0.172153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1061 %
Double Excitation Contribution (+/-): 0.3709 % / 1.5230 %
||T1||/||T2|| : 7.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.564576 |
| 2 3 | 2 1 | 81 | | 0.369835 |
| 3 2 | 1 1 | 49 | | 0.564576 |
| 3 2 | 2 1 | 50 | | 0.369835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030091 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027524
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4625592185597043
Iter. 1: Coupled cluster CC3 energy : -124.4740267351119059
Iter. 2: Coupled cluster CC3 energy : -124.4738413867344349
Iter. 3: Coupled cluster CC3 energy : -124.4742552572763117
Iter. 4: Coupled cluster CC3 energy : -124.4743556126769448
Iter. 5: Coupled cluster CC3 energy : -124.4743401367402953
Iter. 6: Coupled cluster CC3 energy : -124.4743409503275302
Iter. 7: Coupled cluster CC3 energy : -124.4743414974102507
Iter. 8: Coupled cluster CC3 energy : -124.4743413162588723
Iter. 9: Coupled cluster CC3 energy : -124.4743413260370204
CC3 energy converged to within 0.10D-07 is -124.474341326037
Final 2-norm of the CC vector function: 8.40461304D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.4625592186
Total CC3 energy: -124.4743413260
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.504230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033969936 8.2558521601
2 0.3473909036 9.4529873496
3 0.4928715917 13.4117182482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.170944332470825
@@ 1 2 -124.126950422411412
@@ 1 3 -123.981469734325429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5744 %
Double Excitation Contribution : 5.4256 %
||T1||/||T2|| : 4.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.940555 |
| 1 1 | 2 3 | 112 | | 0.199569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102342 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071544 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073979 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049684 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055849 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194499
Printed all double excitations greater than 0.046586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2365 %
Double Excitation Contribution : 5.7635 %
||T1||/||T2|| : 4.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.199117 |
| 1 1 | 2 3 | 112 | | 0.941201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097560 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092224 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059663 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065883 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.049114 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.049054 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.049114 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.049054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7349 %
Double Excitation Contribution : 37.2651 %
||T1||/||T2|| : 1.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.769907 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.237694 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.321034 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.237694 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.321034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.158411
Printed all double excitations greater than 0.122090
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= 0.492872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303433 8.256829
2 0.347405 9.453382
3 0.492941 13.413600
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.981400583457400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5781 %
Double Excitation Contribution : 5.4219 %
||T1||/||T2|| : 4.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.940580 |
| 1 1 | 2 3 | 112 | | 0.199528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102287 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071543 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073950 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049691 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055814 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194503
Printed all double excitations greater than 0.046570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2374 %
Double Excitation Contribution : 5.7626 %
||T1||/||T2|| : 4.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.199136 |
| 1 1 | 2 3 | 112 | | 0.941203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097559 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092224 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059663 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065882 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.049081 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.049049 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.049081 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.049049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8609 %
Double Excitation Contribution : 37.1391 %
||T1||/||T2|| : 1.3010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.770710 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.237226 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.320446 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.237226 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.320446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.158570
Printed all double excitations greater than 0.121884
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= 0.347405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303859 8.268412
2 0.347632 9.459538
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= 0.347632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303858 8.268399
2 0.347631 9.459531
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 -124.126709931868604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6307 %
Double Excitation Contribution : 5.3693 %
||T1||/||T2|| : 4.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.940946 |
| 1 1 | 2 3 | 112 | | 0.199021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101662 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071448 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073569 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049731 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055226 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2747 %
Double Excitation Contribution : 5.7253 %
||T1||/||T2|| : 4.0579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.199324 |
| 1 1 | 2 3 | 112 | | 0.941346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097202 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092039 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059569 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065818 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.048793 |
| 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.048884 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.048793 |
| 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.048884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194190
Printed all double excitations greater than 0.047855
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303979 8.271677
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303978 8.271670
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 -124.170363027406424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6449 %
Double Excitation Contribution : 5.3551 %
||T1||/||T2|| : 4.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.941023 |
| 1 1 | 2 3 | 112 | | 0.198971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101478 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071446 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073465 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049750 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055071 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046282
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.472557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2763064748 7.5186816443
2 0.3204118408 8.7188497051
3 0.4691742517 12.7668808238
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.198034851281022
@@ 1 2 -124.153929485249009
@@ 1 3 -124.005167074361822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9194 %
Double Excitation Contribution (+/-): 0.1638 % / 0.9168 %
||T1||/||T2|| : 9.5677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.950260 |
| 1 1 | 3 3 | 113 | | -0.217175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031053 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027876 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024405 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027896 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025656 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0653 %
Double Excitation Contribution (+/-): 0.0788 % / 0.8559 %
||T1||/||T2|| : 10.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042952 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026784 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024267 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026103 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6481 %
Double Excitation Contribution (+/-): 0.1729 % / 1.1790 %
||T1||/||T2|| : 8.5423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.227338 |
| 1 1 | 3 3 | 113 | | 0.934151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055494 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023254
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= 0.469174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276312 7.518838
2 0.320414 8.718919
3 0.469178 12.766995
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.005162883553183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9194 %
Double Excitation Contribution (+/-): 0.1638 % / 0.9168 %
||T1||/||T2|| : 9.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.950258 |
| 1 1 | 3 3 | 113 | | -0.217179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031052 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027876 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024404 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027896 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025656 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0653 %
Double Excitation Contribution (+/-): 0.0788 % / 0.8559 %
||T1||/||T2|| : 10.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042953 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026784 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024267 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026103 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6481 %
Double Excitation Contribution (+/-): 0.1729 % / 1.1790 %
||T1||/||T2|| : 8.5423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.227348 |
| 1 1 | 3 3 | 113 | | 0.934148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055494 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023254
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= 0.320414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276687 7.529041
2 0.320609 8.724213
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= 0.320609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276687 7.529033
2 0.320609 8.724209
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 -124.153732520393703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1617 % / 0.9080 %
||T1||/||T2|| : 9.6170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.950175 |
| 1 1 | 3 3 | 113 | | -0.217462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030879 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027784 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024368 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027881 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025386 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.0779 % / 0.8504 %
||T1||/||T2|| : 10.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.970202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042804 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026772 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024185 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026068 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019270
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276787 7.531763
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276787 7.531759
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.197554249743789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9327 %
Double Excitation Contribution (+/-): 0.1612 % / 0.9061 %
||T1||/||T2|| : 9.6280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.950179 |
| 1 1 | 3 3 | 113 | | -0.217499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030841 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027748 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024347 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027877 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025339 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020662
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.558984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546476630 6.9293153971
2 0.3789915608 10.3128849738
3 0.5495482016 14.9539672561
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.219693662999418
@@ 2 2 -124.095349765217037
@@ 2 3 -123.924793124419864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0508 %
Double Excitation Contribution : 5.9492 %
||T1||/||T2|| : 3.9760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.910200 |
| 2 1 | 2 3 | 64 | | 0.314846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096159 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080806 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051137 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4219 %
Double Excitation Contribution : 6.5781 %
||T1||/||T2|| : 3.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.309402 |
| 2 1 | 2 3 | 64 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104981 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124387 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068826 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193310
Printed all double excitations greater than 0.051296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4901 %
Double Excitation Contribution : 30.5099 %
||T1||/||T2|| : 1.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.810826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227609 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252258 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120354 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.207483 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.242010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.166721
Printed all double excitations greater than 0.110472
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= 0.549548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254667 6.929842
2 0.379009 10.313368
3 0.549598 14.955325
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.924743235700049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0515 %
Double Excitation Contribution : 5.9485 %
||T1||/||T2|| : 3.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.910197 |
| 2 1 | 2 3 | 64 | | 0.314870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096134 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080801 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051127 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4219 %
Double Excitation Contribution : 6.5781 %
||T1||/||T2|| : 3.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.309403 |
| 2 1 | 2 3 | 64 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104968 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124396 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068828 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193310
Printed all double excitations greater than 0.051296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5571 %
Double Excitation Contribution : 30.4429 %
||T1||/||T2|| : 1.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.811219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227141 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252011 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120290 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.207052 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.241813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.166802
Printed all double excitations greater than 0.110350
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= 0.379009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255032 6.939783
2 0.379353 10.322708
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= 0.379353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255032 6.939767
2 0.379352 10.322692
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.094989349235135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0982 %
Double Excitation Contribution : 5.9018 %
||T1||/||T2|| : 3.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.910307 |
| 2 1 | 2 3 | 64 | | 0.315297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095495 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080581 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050915 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4875 %
Double Excitation Contribution : 6.5125 %
||T1||/||T2|| : 3.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.309776 |
| 2 1 | 2 3 | 64 | | 0.889713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104018 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.123750 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068697 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255269 6.946228
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255269 6.946218
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 -124.219072517674732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1271 %
Double Excitation Contribution : 5.8729 %
||T1||/||T2|| : 4.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.910412 |
| 2 1 | 2 3 | 64 | | 0.315472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095103 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080444 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050788 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.560755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605530035 4.3688694642
2 0.3564394710 9.6992113921
3 0.5569928938 15.1565476348
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.313788322541939
@@ 2 2 -124.117901855068681
@@ 2 3 -123.917348432260084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3858 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5373 %
||T1||/||T2|| : 12.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.797954 |
| 2 1 | 2 3 | 64 | | 0.581671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.1265 % / 1.1823 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.585466 |
| 2 1 | 2 3 | 64 | | 0.777688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026868 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047682 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029038 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution (+/-): 0.1673 % / 3.1791 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070756 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.074582 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.058498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
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= 0.556993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160557 4.368970
2 0.356444 9.699327
3 0.556997 15.156671
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.917343894643025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3858 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5373 %
||T1||/||T2|| : 12.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.797951 |
| 2 1 | 2 3 | 64 | | 0.581676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.1265 % / 1.1823 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.585468 |
| 2 1 | 2 3 | 64 | | 0.777687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026868 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047681 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029039 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution (+/-): 0.1673 % / 3.1791 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070755 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.074582 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.058497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
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= 0.356444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160815 4.376003
2 0.356833 9.709933
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= 0.356833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160815 4.375994
2 0.356833 9.709923
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 -124.117508207818560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3914 %
Double Excitation Contribution (+/-): 0.0762 % / 0.5324 %
||T1||/||T2|| : 12.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.797735 |
| 2 1 | 2 3 | 64 | | 0.582010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026668 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017008 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016681 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7063 %
Double Excitation Contribution (+/-): 0.1243 % / 1.1695 %
||T1||/||T2|| : 8.7347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.585833 |
| 2 1 | 2 3 | 64 | | 0.777500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023430 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023081 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026472 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047423 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028982 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022749
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161036 4.382025
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161036 4.382020
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 -124.313305045403354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.0756 % / 0.5282 %
||T1||/||T2|| : 12.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.797620 |
| 2 1 | 2 3 | 64 | | 0.582208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026509 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016968 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016641 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015541
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.558984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546476630 6.9293153971
2 0.3789915608 10.3128849738
3 0.5495482016 14.9539672561
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.219693662999390
@@ 3 2 -124.095349765216937
@@ 3 3 -123.924793124419807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0508 %
Double Excitation Contribution : 5.9492 %
||T1||/||T2|| : 3.9760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.910200 |
| 3 1 | 2 3 | 64 | | 0.314846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096159 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080806 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051137 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4219 %
Double Excitation Contribution : 6.5781 %
||T1||/||T2|| : 3.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.309402 |
| 3 1 | 2 3 | 64 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104981 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124387 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068826 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193310
Printed all double excitations greater than 0.051296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4901 %
Double Excitation Contribution : 30.5099 %
||T1||/||T2|| : 1.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.810826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227609 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252258 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120354 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.207483 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.242010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.166721
Printed all double excitations greater than 0.110472
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= 0.549548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254667 6.929842
2 0.379009 10.313368
3 0.549598 14.955325
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.924743235699992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0515 %
Double Excitation Contribution : 5.9485 %
||T1||/||T2|| : 3.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.910197 |
| 3 1 | 2 3 | 64 | | 0.314870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096134 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080801 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051127 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4219 %
Double Excitation Contribution : 6.5781 %
||T1||/||T2|| : 3.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.309403 |
| 3 1 | 2 3 | 64 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104968 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124396 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068828 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193310
Printed all double excitations greater than 0.051296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5571 %
Double Excitation Contribution : 30.4429 %
||T1||/||T2|| : 1.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.811219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227141 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252011 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120290 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.207052 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.241813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.166802
Printed all double excitations greater than 0.110350
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= 0.379009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255032 6.939783
2 0.379353 10.322708
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= 0.379353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255032 6.939767
2 0.379352 10.322692
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.094989349235036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0982 %
Double Excitation Contribution : 5.9018 %
||T1||/||T2|| : 3.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.910307 |
| 3 1 | 2 3 | 64 | | 0.315297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095495 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080581 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050915 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4875 %
Double Excitation Contribution : 6.5125 %
||T1||/||T2|| : 3.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.309776 |
| 3 1 | 2 3 | 64 | | 0.889713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104018 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.123750 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068697 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255269 6.946228
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255269 6.946218
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 -124.219072517674704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1271 %
Double Excitation Contribution : 5.8729 %
||T1||/||T2|| : 4.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.910412 |
| 3 1 | 2 3 | 64 | | 0.315472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095103 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080444 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050788 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.560755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605530035 4.3688694642
2 0.3564394710 9.6992113921
3 0.5569928938 15.1565476348
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.313788322541896
@@ 3 2 -124.117901855068581
@@ 3 3 -123.917348432259999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3858 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5373 %
||T1||/||T2|| : 12.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.797954 |
| 3 1 | 2 3 | 64 | | 0.581671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.1265 % / 1.1823 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.585466 |
| 3 1 | 2 3 | 64 | | 0.777688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026868 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047682 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029038 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution (+/-): 0.1673 % / 3.1791 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070756 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.074582 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.058498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
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= 0.556993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160557 4.368970
2 0.356444 9.699327
3 0.556997 15.156671
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.917343894642954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3858 %
Double Excitation Contribution (+/-): 0.0769 % / 0.5373 %
||T1||/||T2|| : 12.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.797951 |
| 3 1 | 2 3 | 64 | | 0.581676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.1265 % / 1.1823 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.585468 |
| 3 1 | 2 3 | 64 | | 0.777687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026868 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047681 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029039 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution (+/-): 0.1673 % / 3.1791 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070755 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.074582 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.058497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
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= 0.356444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160815 4.376003
2 0.356833 9.709933
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= 0.356833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160815 4.375994
2 0.356833 9.709923
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 -124.117508207818474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3914 %
Double Excitation Contribution (+/-): 0.0762 % / 0.5324 %
||T1||/||T2|| : 12.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.797735 |
| 3 1 | 2 3 | 64 | | 0.582010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026668 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017008 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016681 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7063 %
Double Excitation Contribution (+/-): 0.1243 % / 1.1695 %
||T1||/||T2|| : 8.7347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.585833 |
| 3 1 | 2 3 | 64 | | 0.777500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023430 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023081 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026472 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047423 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028982 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022749
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161036 4.382025
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161036 4.382020
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 -124.313305045403311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.0756 % / 0.5282 %
||T1||/||T2|| : 12.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.797620 |
| 3 1 | 2 3 | 64 | | 0.582208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026509 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016968 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016641 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015541
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.573652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4337213150 11.8021573425
2 0.5327155776 14.4959282556
3 0.5690764662 15.4853583674
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.040620011038527
@@ 4 2 -123.941625748477620
@@ 4 3 -123.905264859807630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1461 %
Double Excitation Contribution : 62.8539 %
||T1||/||T2|| : 0.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.583543 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.488189 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382410 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382410 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.121895
Printed all double excitations greater than 0.158561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2621 %
Double Excitation Contribution : 31.7379 %
||T1||/||T2|| : 1.4666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.212528 |
| 3 2 | 1 1 | 49 | | 0.212528 |
| 4 1 | 1 3 | 33 | | 0.746616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328208 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246232 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246232 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.165242
Printed all double excitations greater than 0.112673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9948 %
Double Excitation Contribution : 9.0052 %
||T1||/||T2|| : 3.1788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.557368 |
| 2 3 | 2 1 | 81 | | 0.353321 |
| 3 2 | 1 1 | 49 | | -0.557368 |
| 3 2 | 2 1 | 50 | | -0.353321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075184 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.075184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190782
Printed all double excitations greater than 0.060017
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= 0.569076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433757 11.803134
2 0.532737 14.496500
3 0.569086 15.485624
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.905255111412615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1643 %
Double Excitation Contribution : 62.8357 %
||T1||/||T2|| : 0.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.583718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.488112 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382352 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382352 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.121925
Printed all double excitations greater than 0.158538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2474 %
Double Excitation Contribution : 31.7526 %
||T1||/||T2|| : 1.4661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.212543 |
| 3 2 | 1 1 | 49 | | 0.212543 |
| 4 1 | 1 3 | 33 | | 0.746505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328302 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246305 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246305 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.165224
Printed all double excitations greater than 0.112699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9988 %
Double Excitation Contribution : 9.0012 %
||T1||/||T2|| : 3.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.557391 |
| 2 3 | 2 1 | 81 | | 0.353316 |
| 3 2 | 1 1 | 49 | | -0.557391 |
| 3 2 | 2 1 | 50 | | -0.353316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075176 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.075176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190787
Printed all double excitations greater than 0.060004
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= 0.532737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434041 11.810864
2 0.532917 14.501398
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= 0.532917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434040 11.810827
2 0.532916 14.501376
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.941425529300204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3393 %
Double Excitation Contribution : 62.6607 %
||T1||/||T2|| : 0.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.585208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.487197 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.381875 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.381875 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.122212
Printed all double excitations greater than 0.158317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1905 %
Double Excitation Contribution : 31.8095 %
||T1||/||T2|| : 1.4641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.213442 |
| 3 2 | 1 1 | 49 | | 0.213442 |
| 4 1 | 1 3 | 33 | | 0.745400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328546 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246728 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246728 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.113385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.165155
Printed all double excitations greater than 0.112800
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434771 11.830725
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434766 11.830586
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.039575293371513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7882 %
Double Excitation Contribution : 62.2118 %
||T1||/||T2|| : 0.7794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.589027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.484927 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.380611 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.380611 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.247605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.122944
Printed all double excitations greater than 0.157749
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4480252234 12.1913864908
2 0.4800814503 13.0636807970
3 0.5556135021 15.1190124767
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.026316102596311
@@ 4 2 -123.994259875705694
@@ 4 3 -123.918727823980021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2889 %
Double Excitation Contribution (+/-): 0.7815 % / 84.9296 %
||T1||/||T2|| : 0.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.219814 |
| 2 3 | 2 1 | 81 | | -0.144463 |
| 3 2 | 1 1 | 49 | | 0.219814 |
| 3 2 | 2 1 | 50 | | 0.144463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.559760 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446672 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446672 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.075601
Printed all double excitations greater than 0.185161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6458 %
Double Excitation Contribution (+/-): 0.1228 % / 1.2314 %
||T1||/||T2|| : 8.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027711 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027711 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045585 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031680 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032035 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029175 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2430 %
Double Excitation Contribution (+/-): 0.5288 % / 2.2282 %
||T1||/||T2|| : 5.9390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.561815 |
| 2 3 | 2 1 | 81 | | 0.368297 |
| 3 2 | 1 1 | 49 | | 0.561815 |
| 3 2 | 2 1 | 50 | | 0.368297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038744 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.038744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033208
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= 0.555614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448056 12.192223
2 0.480084 13.063756
3 0.555605 15.118790
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 -123.918735993129076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2889 %
Double Excitation Contribution (+/-): 0.7815 % / 84.9296 %
||T1||/||T2|| : 0.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.219814 |
| 2 3 | 2 1 | 81 | | -0.144463 |
| 3 2 | 1 1 | 49 | | 0.219814 |
| 3 2 | 2 1 | 50 | | 0.144463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.559760 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446672 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446672 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.075601
Printed all double excitations greater than 0.185161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6458 %
Double Excitation Contribution (+/-): 0.1228 % / 1.2314 %
||T1||/||T2|| : 8.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027710 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027710 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045585 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031680 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032035 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029175 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2430 %
Double Excitation Contribution (+/-): 0.5288 % / 2.2282 %
||T1||/||T2|| : 5.9390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.561814 |
| 2 3 | 2 1 | 81 | | 0.368297 |
| 3 2 | 1 1 | 49 | | 0.561814 |
| 3 2 | 2 1 | 50 | | 0.368297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038744 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.038744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033208
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= 0.480084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448931 12.216044
2 0.480212 13.067244
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= 0.480212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448930 12.216011
2 0.480212 13.067241
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.994129037961613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4352 %
Double Excitation Contribution (+/-): 0.7740 % / 84.7907 %
||T1||/||T2|| : 0.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.220896 |
| 2 3 | 2 1 | 81 | | -0.145273 |
| 3 2 | 1 1 | 49 | | 0.220896 |
| 3 2 | 2 1 | 50 | | 0.145273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.558937 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446485 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446485 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.075987
Printed all double excitations greater than 0.185002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6515 %
Double Excitation Contribution (+/-): 0.1219 % / 1.2266 %
||T1||/||T2|| : 8.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027648 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027648 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045479 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031648 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032010 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029132 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023225
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449275 12.225404
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449272 12.225316
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.025069206792978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4890 %
Double Excitation Contribution (+/-): 0.7713 % / 84.7397 %
||T1||/||T2|| : 0.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.221298 |
| 2 3 | 2 1 | 81 | | -0.145564 |
| 3 2 | 1 1 | 49 | | 0.221298 |
| 3 2 | 2 1 | 50 | | 0.145564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.558635 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446422 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446422 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.076129
Printed all double excitations greater than 0.184944
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1083166601
Total MP2 energy: -124.4533127469
Total CC2 energy: -124.4566463029
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3072643 | 8.36109 | 67436.716 | 97.24 |
| ^1A1 | 2 | 0.3513642 | 9.56111 | 77115.523 | 97.50 |
| ^1A1 | 3 | 0.5076884 | 13.81490 | 111424.717 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2769127 | 7.53518 | 60775.318 | 99.46 |
| ^3A1 | 2 | 0.3187507 | 8.67365 | 69957.692 | 99.55 |
| ^3A1 | 3 | 0.4708047 | 12.81125 | 103329.684 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2578807 | 7.01729 | 56598.276 | 96.98 |
| ^1B1 | 2 | 0.3816691 | 10.38574 | 83766.688 | 97.08 |
| ^1B1 | 3 | 0.5690950 | 15.48586 | 124901.916 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1569305 | 4.27030 | 34442.273 | 99.69 |
| ^3B1 | 2 | 0.3579301 | 9.73977 | 78556.581 | 99.38 |
| ^3B1 | 3 | 0.5615966 | 15.28182 | 123256.196 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2578807 | 7.01729 | 56598.276 | 96.98 |
| ^1B2 | 2 | 0.3816691 | 10.38574 | 83766.688 | 97.08 |
| ^1B2 | 3 | 0.5690950 | 15.48586 | 124901.916 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1569305 | 4.27030 | 34442.273 | 99.69 |
| ^3B2 | 2 | 0.3579301 | 9.73977 | 78556.581 | 99.38 |
| ^3B2 | 3 | 0.5615966 | 15.28182 | 123256.196 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4945607 | 13.45768 | 108543.516 | 95.73 |
| ^1A2 | 2 | 0.5710895 | 15.54014 | 125339.666 | 95.18 |
| ^1A2 | 3 | 0.5724701 | 15.57770 | 125642.663 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4825431 | 13.13067 | 105905.978 | 99.49 |
| ^3A2 | 2 | 0.5580112 | 15.18426 | 122469.309 | 98.50 |
| ^3A2 | 3 | 0.5702799 | 15.51811 | 125161.979 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1493820153
2 ^1A1 -124.1052821232
3 ^1A1 -123.9489579317
1 ^3A1 -124.1797335770
2 ^3A1 -124.1378955997
3 ^3A1 -123.9858416186
1 ^1B1 -124.1987655801
2 ^1B1 -124.0749771878
3 ^1B1 -123.8875512939
1 ^3B1 -124.2997157591
2 ^3B1 -124.0987161789
3 ^3B1 -123.8950497458
1 ^1B2 -124.1987655801
2 ^1B2 -124.0749771878
3 ^1B2 -123.8875512939
1 ^3B2 -124.2997157591
2 ^3B2 -124.0987161789
3 ^3B2 -123.8950497458
1 ^1A2 -123.9620856487
2 ^1A2 -123.8855567593
3 ^1A2 -123.8841762044
1 ^3A2 -123.9741031560
2 ^3A2 -123.8986350698
3 ^3A2 -123.8863663604
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.4566463029
Total CCSD energy: -124.4625592186
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3081711 | 8.38576 | 67635.744 | 95.44 |
| ^1A1 | 2 | 0.3498026 | 9.51861 | 76772.792 | 94.94 |
| ^1A1 | 3 | 0.5042296 | 13.72079 | 110665.609 | 88.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2802089 | 7.62487 | 61498.747 | 99.11 |
| ^3A1 | 2 | 0.3219189 | 8.75986 | 70653.032 | 99.19 |
| ^3A1 | 3 | 0.4725567 | 12.85892 | 103714.204 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2572102 | 6.99905 | 56451.115 | 94.78 |
| ^1B1 | 2 | 0.3816921 | 10.38637 | 83771.737 | 94.38 |
| ^1B1 | 3 | 0.5589840 | 15.21073 | 122682.803 | 83.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1607903 | 4.37533 | 35289.391 | 99.48 |
| ^3B1 | 2 | 0.3591443 | 9.77281 | 78823.055 | 98.89 |
| ^3B1 | 3 | 0.5607554 | 15.25893 | 123071.575 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2572102 | 6.99905 | 56451.115 | 94.78 |
| ^1B2 | 2 | 0.3816921 | 10.38637 | 83771.737 | 94.38 |
| ^1B2 | 3 | 0.5589840 | 15.21073 | 122682.803 | 83.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1607903 | 4.37533 | 35289.391 | 99.48 |
| ^3B2 | 2 | 0.3591443 | 9.77281 | 78823.055 | 98.89 |
| ^3B2 | 3 | 0.5607554 | 15.25893 | 123071.575 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4545371 | 12.36858 | 99759.369 | 54.12 |
| ^1A2 | 2 | 0.5463919 | 14.86808 | 119919.157 | 65.29 |
| ^1A2 | 3 | 0.5736523 | 15.60987 | 125902.136 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4824007 | 13.12679 | 105874.725 | 98.86 |
| ^3A2 | 2 | 0.4849472 | 13.19608 | 106433.600 | 25.91 |
| ^3A2 | 3 | 0.5586231 | 15.20091 | 122603.595 | 98.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1543880930
2 ^1A1 -124.1127566368
3 ^1A1 -123.9583295962
1 ^3A1 -124.1823503053
2 ^3A1 -124.1406403166
3 ^3A1 -123.9900025292
1 ^1B1 -124.2053490113
2 ^1B1 -124.0808670951
3 ^1B1 -123.9035752343
1 ^3B1 -124.3017689226
2 ^3B1 -124.1034149519
3 ^3B1 -123.9018038570
1 ^1B2 -124.2053490113
2 ^1B2 -124.0808670951
3 ^1B2 -123.9035752343
1 ^3B2 -124.3017689226
2 ^3B2 -124.1034149519
3 ^3B2 -123.9018038570
1 ^1A2 -124.0080220837
2 ^1A2 -123.9161673291
3 ^1A2 -123.8889068740
1 ^3A2 -123.9801584708
2 ^3A2 -123.9776120515
3 ^3A2 -123.9039361331
Total SCF energy: -124.1083166601
Total RSTAR energy: -124.4625592186
Total CC3 energy: -124.4743413260
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3039783 | 8.27167 | 66715.524 | 94.64 |
| ^1A1 | 2 | 0.3476314 | 9.45953 | 76296.271 | 94.27 |
| ^1A1 | 3 | 0.4929407 | 13.41360 | 108187.987 | 62.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2767871 | 7.53176 | 60747.741 | 98.93 |
| ^3A1 | 2 | 0.3206088 | 8.72421 | 70365.499 | 99.07 |
| ^3A1 | 3 | 0.4691784 | 12.76699 | 102972.765 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2552688 | 6.94622 | 56025.027 | 94.13 |
| ^1B1 | 2 | 0.3793520 | 10.32269 | 83258.134 | 93.49 |
| ^1B1 | 3 | 0.5495981 | 14.95532 | 120622.837 | 69.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1610363 | 4.38202 | 35343.378 | 99.40 |
| ^3B1 | 2 | 0.3568331 | 9.70992 | 78315.816 | 98.71 |
| ^3B1 | 3 | 0.5569974 | 15.15667 | 122246.805 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2552688 | 6.94622 | 56025.027 | 94.13 |
| ^1B2 | 2 | 0.3793520 | 10.32269 | 83258.134 | 93.49 |
| ^1B2 | 3 | 0.5495981 | 14.95532 | 120622.837 | 69.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1610363 | 4.38202 | 35343.378 | 99.40 |
| ^3B2 | 2 | 0.3568331 | 9.70992 | 78315.816 | 98.71 |
| ^3B2 | 3 | 0.5569974 | 15.15667 | 122246.805 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4347660 | 11.83059 | 95420.114 | 37.79 |
| ^1A2 | 2 | 0.5329158 | 14.50138 | 116961.497 | 68.19 |
| ^1A2 | 3 | 0.5690862 | 15.48562 | 124899.986 | 91.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4492721 | 12.22532 | 98603.832 | 14.49 |
| ^3A2 | 2 | 0.4802123 | 13.06724 | 105394.414 | 98.65 |
| ^3A2 | 3 | 0.5556053 | 15.11879 | 121941.275 | 97.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1703630274
2 ^1A1 -124.1267099319
3 ^1A1 -123.9814005835
1 ^3A1 -124.1975542497
2 ^3A1 -124.1537325204
3 ^3A1 -124.0051628836
1 ^1B1 -124.2190725177
2 ^1B1 -124.0949893492
3 ^1B1 -123.9247432357
1 ^3B1 -124.3133050454
2 ^3B1 -124.1175082078
3 ^3B1 -123.9173438946
1 ^1B2 -124.2190725177
2 ^1B2 -124.0949893492
3 ^1B2 -123.9247432357
1 ^3B2 -124.3133050454
2 ^3B2 -124.1175082078
3 ^3B2 -123.9173438946
1 ^1A2 -124.0395752934
2 ^1A2 -123.9414255293
3 ^1A2 -123.9052551114
1 ^3A2 -124.0250692068
2 ^3A2 -123.9941290380
3 ^3A2 -123.9187359931
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 37384.905 9413.880
Date and time (Linux) : Wed Jan 22 15:18:40 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 23 minutes 12 seconds
Total wall time used in DALTON: 2 hours 36 minutes 56 seconds
Date and time (Linux) : Wed Jan 22 15:18:40 2020
Host name : nazare034.cluster
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