loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/BF/QZ/bf_bf-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9505 lines
417 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:42:55 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.34088991 0.86645568 2.89018505
Time used in DERHAM is 0.18 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 4.62 seconds
Total CPU time used in HERMIT: 5.05 seconds
Total wall time used in HERMIT: 1.40 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
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:42:57 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.19 seconds
WALL time used in FORMSUP is 0.61 seconds
@ 1 -123.998093538 1.85D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995545
@ MULPOP B 0.42; F -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.148027852 3.97D-01 -1.50D-01 5 1 1 0
Virial theorem: -V/T = 2.003503
@ MULPOP B 0.22; F -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.159068849 1.68D-01 -1.10D-02 5 1 1 0
Virial theorem: -V/T = 1.999609
@ MULPOP B 0.23; F -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.160810323 6.61D-02 -1.74D-03 5 1 1 0
Virial theorem: -V/T = 2.002074
@ MULPOP B 0.22; F -0.22;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.161115525 1.62D-02 -3.05D-04 5 1 1 0
Virial theorem: -V/T = 2.001321
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 6 -124.161153432 3.17D-03 -3.79D-05 5 1 1 0
Virial theorem: -V/T = 2.001371
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -124.161154641 3.77D-04 -1.21D-06 5 1 1 0
Virial theorem: -V/T = 2.001382
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -124.161154668 5.68D-05 -2.71D-08 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -124.161154668 6.64D-06 -5.89D-10 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -124.161154668 1.44D-06 -8.38D-12 5 1 1 0
Virial theorem: -V/T = 2.001381
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 11 -124.161154668 2.88D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.161154668295 2.88D-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 -26.36160158 -7.72307025 -1.66822964 -0.82862275 -0.41282975
0.11807585 0.14907571 0.36082114 0.37060440 0.46073378
0.50680849 0.63227085 0.81142237 1.06734195 1.10891682
1.15750082 1.17973758 1.30641745 1.49975626 1.87247589
1.88806985 2.19997034 2.33053745 2.40565758 2.65551519
2 B1 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534
0.73156459 1.14740274 1.21039086 1.43521269 1.52916440
2.14022452 2.44677194 2.59863785 3.34445894 3.83536847
3.92753751 4.05739572 4.30142615 4.64223111 5.02678929
5.30618934
3 B2 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534
0.73156459 1.14740274 1.21039086 1.43521269 1.52916440
2.14022452 2.44677194 2.59863785 3.34445894 3.83536847
3.92753751 4.05739572 4.30142615 4.64223111 5.02678929
5.30618934
4 A2 0.37060440 1.06734195 1.17973758 1.87247589 2.40565758
3.38283486 3.54214683 3.90941487 5.01863166 5.25640085
5.58273430 11.90548842 12.12232334 14.94624781 15.53847873
31.43252130
E(LUMO) : 0.07161336 au (symmetry 2)
- E(HOMO) : -0.41282975 au (symmetry 1)
------------------------------------------
gap : 0.48444311 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.571 0.954
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.161154668295
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.161154668295
@ Final gradient norm: 0.000000288067
Date and time (Linux) : Wed Jan 22 09:42:58 2020
Host name : nazare086.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 0.0001 1.0003 -0.0114 0.0068 -0.0006 0.1169 -0.0974
2 B :s 0.0004 0.0019 0.1910 -0.4588 -0.7886 0.7067 -0.7191
3 B :s -0.0002 -0.0075 0.0105 -0.0725 0.0758 3.7676 -3.0600
4 B :s -0.0001 0.0094 -0.0812 0.2102 -0.1362 -3.5629 4.0995
5 B :s -0.0001 -0.0005 -0.0444 0.1439 -0.1929 -7.2849 4.4691
6 B :pz 0.0003 0.0308 0.1908 -0.3407 0.5444 -0.2517 -0.0143
7 B :pz -0.0005 -0.0180 -0.0050 -0.0234 -0.0122 -0.2514 -0.6649
8 B :pz 0.0003 -0.0182 -0.0926 0.2118 -0.0535 1.8386 3.1853
9 B :pz -0.0001 -0.0077 -0.0451 0.0935 -0.0864 -0.7813 -1.5985
10 B :dxx -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316
11 B :dyy -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316
12 B :dzz -0.0000 0.0002 0.0074 -0.0050 0.0017 -0.1686 0.1218
13 B :dxx -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636
14 B :dyy -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636
15 B :dzz -0.0002 -0.0038 0.0103 -0.0516 0.0422 1.4060 -0.9881
16 B :dxx -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568
17 B :dyy -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568
18 B :dzz 0.0000 -0.0008 0.0010 -0.0006 0.0285 1.5363 -0.9189
19 B :fxxz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160
20 B :fyyz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160
21 B :fzzz -0.0000 0.0005 0.0028 -0.0033 0.0005 0.0002 -0.0183
22 B :fxxz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061
23 B :fyyz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061
24 B :fzzz -0.0001 0.0002 0.0043 -0.0133 -0.0009 -0.1039 -0.3043
25 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447
26 B :g500 -0.0000 0.0002 -0.0003 0.0010 -0.0019 -0.0983 0.0895
27 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832
28 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447
29 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832
30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0012 -0.0570 0.0381
31 F :s 1.0018 -0.0001 -0.0088 0.0000 0.0002 0.0000 0.0057
32 F :s 0.0070 0.0017 0.9183 0.2184 0.0867 0.1264 0.1315
33 F :s 0.0001 -0.0009 0.0070 0.0137 -0.0011 0.0379 -0.0455
34 F :s -0.0023 0.0020 -0.0122 0.0150 0.0077 0.1018 0.0853
35 F :s -0.0031 0.0039 -0.0367 0.0485 0.0219 -0.9269 0.0581
36 F :pz -0.0050 -0.0019 -0.0894 0.8534 -0.2320 0.0515 -0.0693
37 F :pz 0.0028 0.0016 -0.0048 0.0116 -0.0028 0.0298 0.0855
38 F :pz 0.0016 -0.0071 0.0111 -0.0748 0.0088 -0.1620 -0.3525
39 F :pz 0.0012 -0.0006 0.0129 -0.0273 -0.0140 0.4835 0.2114
46 F :dxx 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214
47 F :dyy 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214
48 F :dzz 0.0004 0.0012 0.0084 0.0006 0.0003 0.0111 -0.0117
52 F :fxxz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350
53 F :fyyz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350
54 F :fzzz -0.0000 0.0003 -0.0022 0.0083 -0.0018 0.0249 0.0325
Orbital 8 9 10 11 12 13 14
1 B :s -0.1461 -0.0000 0.0134 0.3054 0.0286 -0.0143 -0.0000
2 B :s -0.5945 -0.0000 0.1614 0.7035 0.0775 0.1973 -0.0000
3 B :s -4.7142 0.0000 0.4730 10.6847 1.3119 -1.0446 0.0000
4 B :s 9.4304 -0.0000 5.3589 -17.5182 -0.1120 -0.1430 -0.0000
5 B :s 3.9678 0.0000 -3.9676 -8.9494 -2.2760 2.0359 0.0000
6 B :pz -0.1598 -0.0000 0.3833 0.0278 0.8385 1.2626 -0.0000
7 B :pz 0.8942 0.0000 -0.9861 0.3930 2.5254 1.2417 -0.0000
8 B :pz -1.7810 -0.0000 9.3266 -1.9511 -8.8340 -6.7903 -0.0000
9 B :pz 0.8829 0.0000 -1.2799 0.7336 0.1512 0.9276 0.0000
10 B :dxx 0.1855 -0.1315 0.0060 -0.4655 0.0108 -0.0356 -0.3370
11 B :dyy 0.1855 0.1315 0.0060 -0.4655 0.0108 -0.0356 0.3370
12 B :dzz 0.2014 0.0000 -0.1038 -0.3840 -0.2218 0.2137 0.0000
13 B :dxx -1.5720 0.7542 0.0036 3.6678 0.0193 0.1935 2.3415
14 B :dyy -1.5720 -0.7542 0.0036 3.6678 0.0193 0.1935 -2.3415
15 B :dzz -1.3035 -0.0000 0.9401 3.3258 1.7650 -1.6462 -0.0000
16 B :dxx -1.4701 -0.6629 0.4672 2.6810 0.6864 -0.6462 -0.5632
17 B :dyy -1.4701 0.6629 0.4672 2.6810 0.6864 -0.6462 0.5632
18 B :dzz -0.1856 0.0000 2.1974 3.1537 -0.3038 -0.0192 0.0000
19 B :fxxz 0.0250 0.0011 -0.0082 0.0096 0.0459 0.0305 -0.0136
20 B :fyyz 0.0250 -0.0011 -0.0082 0.0096 0.0459 0.0305 0.0136
21 B :fzzz 0.0380 0.0000 0.0052 0.0173 0.0718 0.0095 0.0000
22 B :fxxz 0.2931 -0.0116 -0.5906 0.1689 1.0302 0.6237 0.1400
23 B :fyyz 0.2931 0.0116 -0.5906 0.1689 1.0302 0.6237 -0.1400
24 B :fzzz 0.4978 -0.0000 -0.3109 0.1970 1.1448 0.5395 -0.0000
25 B :g500 0.0604 -0.0631 0.0036 -0.1548 0.0133 -0.0260 -0.1780
26 B :g500 0.1208 -0.0000 0.0073 -0.3095 0.0266 -0.0520 -0.0000
27 B :g500 0.1152 -0.0632 -0.0513 -0.2780 -0.0983 0.0834 -0.1763
28 B :g500 0.0604 0.0631 0.0036 -0.1548 0.0133 -0.0260 0.1780
29 B :g500 0.1152 0.0632 -0.0513 -0.2780 -0.0983 0.0834 0.1763
30 B :g500 0.0714 0.0000 -0.0296 -0.1200 -0.0984 0.1011 0.0000
31 F :s -0.0183 0.0000 -0.0348 -0.0144 0.0224 -0.0299 0.0000
32 F :s -0.0297 0.0000 -0.4589 0.0107 0.0375 -0.1526 0.0000
33 F :s 0.2413 -0.0000 0.4660 0.1796 -0.2322 0.2746 -0.0000
34 F :s 0.1861 -0.0000 0.7997 0.0504 -0.4405 -0.0574 -0.0000
35 F :s -4.3118 0.0000 -10.0674 -1.1276 0.9200 0.1587 0.0000
36 F :pz -0.2335 -0.0000 0.1469 -0.1695 -0.0171 0.5478 -0.0000
37 F :pz -0.1846 0.0000 -0.0122 -0.1361 -0.0040 -0.3483 0.0000
38 F :pz 0.7550 0.0000 0.0167 0.5705 -0.2552 1.7008 0.0000
39 F :pz 1.1338 -0.0000 3.1314 -0.5779 2.0454 -1.9383 -0.0000
40 F :dxx 0.0069 -0.0008 0.0110 0.0064 -0.0095 0.0096 0.0025
41 F :dyy 0.0069 0.0008 0.0110 0.0064 -0.0095 0.0096 -0.0025
42 F :dzz 0.0072 -0.0000 0.0116 0.0035 -0.0051 0.0109 -0.0000
43 F :dxx 0.0164 -0.0020 0.0344 0.0134 -0.0208 0.0166 0.0054
44 F :dyy 0.0164 0.0020 0.0344 0.0134 -0.0208 0.0166 -0.0054
45 F :dzz 0.0209 -0.0000 0.0400 0.0154 -0.0038 0.0214 -0.0000
46 F :dxx 0.2235 -0.0067 0.5333 0.1447 -0.2133 0.1421 0.0490
47 F :dyy 0.2235 0.0067 0.5333 0.1447 -0.2133 0.1421 -0.0490
48 F :dzz 0.0990 -0.0000 0.3073 0.0972 -0.3393 0.2837 -0.0000
52 F :fxxz -0.0617 0.0009 0.0261 -0.0553 0.0399 -0.1766 0.0020
53 F :fyyz -0.0617 -0.0009 0.0261 -0.0553 0.0399 -0.1766 -0.0020
54 F :fzzz -0.0520 0.0000 0.0421 -0.0494 0.0537 -0.1857 -0.0000
Orbital 15
1 B :s -0.5482
2 B :s -3.1586
3 B :s -17.3622
4 B :s 38.5814
5 B :s 5.9039
6 B :pz -0.3514
7 B :pz 0.0158
8 B :pz 6.5084
9 B :pz -0.0467
10 B :dxx 0.7746
11 B :dyy 0.7746
12 B :dzz 0.5152
13 B :dxx -6.2028
14 B :dyy -6.2028
15 B :dzz -4.3212
16 B :dxx -2.5882
17 B :dyy -2.5882
18 B :dzz -1.0251
19 B :fxxz 0.0138
20 B :fyyz 0.0138
21 B :fzzz 0.0296
22 B :fxxz -0.0868
23 B :fyyz -0.0868
24 B :fzzz 0.2606
25 B :g500 0.2618
26 B :g500 0.5237
27 B :g500 0.4005
28 B :g500 0.2618
29 B :g500 0.4005
30 B :g500 0.1659
31 F :s -0.0873
32 F :s -0.0314
33 F :s 1.2375
34 F :s 2.0084
35 F :s -17.4544
36 F :pz -0.0440
37 F :pz -0.2567
38 F :pz 1.1288
39 F :pz 3.9775
40 F :dxx 0.0356
41 F :dyy 0.0356
42 F :dzz 0.0341
43 F :dxx 0.0946
44 F :dyy 0.0946
45 F :dzz 0.0846
46 F :dxx 1.2719
47 F :dyy 1.2719
48 F :dzz 1.0206
52 F :fxxz -0.0928
53 F :fyyz -0.0928
54 F :fzzz -0.0814
55 F :g500 0.0120
56 F :g500 0.0241
57 F :g500 0.0254
58 F :g500 0.0120
59 F :g500 0.0254
60 F :g500 0.0137
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371
2 B :px -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207
3 B :px 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220
4 B :px 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344
5 B :dxz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915
6 B :dxz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454
7 B :dxz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495
8 B :fxxx -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
9 B :fxyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
10 B :fxzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023
11 B :fxxx -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
12 B :fxyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
13 B :fxzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709
14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759
17 F :px -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660
18 F :px 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135
19 F :px -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055
20 F :px -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973
23 F :dxz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024
24 F :fxxx -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
25 F :fxyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
26 F :fxzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028
27 F :fxxx 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
28 F :fxyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
29 F :fxzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508
Orbital 8 9 10 11
1 B :px 0.0000 0.0113 1.1049 -0.2957
2 B :px 0.0000 0.2280 -2.1303 -0.0769
3 B :px -0.0000 -1.5847 10.0665 -0.2555
4 B :px 0.0000 0.0172 -1.2421 -0.1325
5 B :dxz 0.0000 0.0994 0.0929 0.8291
6 B :dxz -0.0000 -0.7589 -0.5112 -4.1788
7 B :dxz 0.0000 -0.7261 0.0912 -0.2175
8 B :fxxx 0.0263 -0.0139 -0.0731 -0.0107
9 B :fxyy -0.0788 -0.0139 -0.0731 -0.0107
10 B :fxzz 0.0000 0.0536 -0.0797 0.0182
11 B :fxxx -0.2175 0.3535 -1.4711 0.0382
12 B :fxyy 0.6526 0.3535 -1.4711 0.0382
13 B :fxzz 0.0000 -0.9941 -1.5673 -0.5229
14 B :g500 -0.0020 0.0610 0.0415 0.3882
15 B :g500 0.0060 0.0610 0.0415 0.3882
16 B :g500 0.0000 -0.0165 0.0227 0.3377
17 F :px 0.0000 0.1975 0.0965 0.5998
18 F :px -0.0000 -0.5922 -0.1912 1.2481
19 F :px 0.0000 2.5022 0.7944 -5.4332
20 F :px -0.0000 0.9481 -0.1749 1.9951
21 F :dxz -0.0000 0.0143 0.0038 0.0000
22 F :dxz -0.0000 -0.0031 -0.0052 -0.1165
23 F :dxz 0.0000 -0.3506 -0.1196 -1.1789
24 F :fxxx -0.0001 -0.0033 -0.0007 0.0285
25 F :fxyy 0.0004 -0.0033 -0.0007 0.0285
26 F :fxzz 0.0000 -0.0121 -0.0025 0.0264
27 F :fxxx -0.0005 -0.2412 -0.0738 0.6057
28 F :fxyy 0.0014 -0.2412 -0.0738 0.6057
29 F :fxzz -0.0000 -0.1779 -0.0564 0.6310
30 F :g500 -0.0001 0.0069 0.0032 0.0214
31 F :g500 0.0003 0.0069 0.0032 0.0214
32 F :g500 0.0000 0.0059 0.0020 0.0197
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371
2 B :py -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207
3 B :py 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220
4 B :py 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344
5 B :dyz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915
6 B :dyz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454
7 B :dyz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495
8 B :fxxy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
9 B :fyyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047
10 B :fyzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023
11 B :fxxy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
12 B :fyyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073
13 B :fyzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709
14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624
16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759
17 F :py -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660
18 F :py 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135
19 F :py -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055
20 F :py -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973
23 F :dyz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024
24 F :fxxy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
25 F :fyyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042
26 F :fyzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028
27 F :fxxy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
28 F :fyyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277
29 F :fyzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508
Orbital 8 9 10 11
1 B :py -0.0000 0.0113 1.1049 -0.2957
2 B :py 0.0000 0.2280 -2.1303 -0.0769
3 B :py 0.0000 -1.5847 10.0665 -0.2555
4 B :py 0.0000 0.0172 -1.2421 -0.1325
5 B :dyz -0.0000 0.0994 0.0929 0.8291
6 B :dyz -0.0000 -0.7589 -0.5112 -4.1788
7 B :dyz -0.0000 -0.7261 0.0912 -0.2175
8 B :fxxy -0.0788 -0.0139 -0.0731 -0.0107
9 B :fyyy 0.0263 -0.0139 -0.0731 -0.0107
10 B :fyzz -0.0000 0.0536 -0.0797 0.0182
11 B :fxxy 0.6526 0.3535 -1.4711 0.0382
12 B :fyyy -0.2175 0.3535 -1.4711 0.0382
13 B :fyzz -0.0000 -0.9941 -1.5673 -0.5229
14 B :g500 0.0060 0.0610 0.0415 0.3882
15 B :g500 -0.0020 0.0610 0.0415 0.3882
16 B :g500 0.0000 -0.0165 0.0227 0.3377
17 F :py 0.0000 0.1975 0.0965 0.5998
18 F :py -0.0000 -0.5922 -0.1912 1.2481
19 F :py 0.0000 2.5022 0.7944 -5.4332
20 F :py 0.0000 0.9481 -0.1749 1.9951
21 F :dyz 0.0000 0.0143 0.0038 0.0000
22 F :dyz -0.0000 -0.0031 -0.0052 -0.1165
23 F :dyz -0.0000 -0.3506 -0.1196 -1.1789
24 F :fxxy 0.0004 -0.0033 -0.0007 0.0285
25 F :fyyy -0.0001 -0.0033 -0.0007 0.0285
26 F :fyzz 0.0000 -0.0121 -0.0025 0.0264
27 F :fxxy 0.0014 -0.2412 -0.0738 0.6057
28 F :fyyy -0.0005 -0.2412 -0.0738 0.6057
29 F :fyzz -0.0000 -0.1779 -0.0564 0.6310
30 F :g500 0.0003 0.0069 0.0032 0.0214
31 F :g500 -0.0001 0.0069 0.0032 0.0214
32 F :g500 0.0000 0.0059 0.0020 0.0197
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2630 -0.6740 0.2328 0.0988 -1.6106 -0.0000 0.0863
2 B :dxy -1.5084 4.6831 -1.6381 -0.6805 7.0394 0.0000 -0.3775
3 B :dxy 1.3258 -1.1264 0.3228 -0.0580 -0.8531 -0.0000 -0.0162
4 B :fxyz -0.0022 -0.0271 -0.1125 0.0624 -0.0287 0.0000 -0.3498
5 B :fxyz 0.0232 0.2800 0.9277 -0.7057 0.0395 -0.0000 0.0305
6 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 -0.2887 0.1329
7 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 0.2887 0.1329
8 B :g500 0.1265 -0.3526 0.1385 0.0602 -0.7369 0.0000 -0.5393
9 F :dxy 0.0015 0.0050 0.0073 0.0034 0.0004 -0.0000 -0.0127
10 F :dxy 0.0040 0.0109 0.0150 0.1128 -0.0054 -0.0000 0.0281
11 F :dxy 0.0134 0.0981 0.1600 1.1873 -0.0490 -0.0000 0.4335
12 F :fxyz 0.0000 -0.0028 -0.0057 0.0006 -0.0013 0.0000 -0.0189
13 F :fxyz -0.0018 0.0039 0.0269 0.0014 0.0156 0.0000 0.2531
14 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 -0.0008 -0.0150
15 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 0.0008 -0.0150
16 F :g500 0.0000 0.0001 -0.0032 -0.0243 0.0011 0.0000 -0.0080
Orbital 8 9 10
1 B :dxy 0.0080 0.3215 -0.1230
2 B :dxy -0.0727 5.2125 -1.7890
3 B :dxy -0.0134 -0.4944 0.1158
4 B :fxyz 1.0751 0.1284 0.3600
5 B :fxyz -0.6413 -0.0051 -0.0510
6 B :g500 0.0516 -0.6710 0.1985
7 B :g500 0.0516 -0.6710 0.1985
8 B :g500 -0.3223 -0.5473 0.5155
9 F :dxy 0.0048 -0.0414 -0.1440
10 F :dxy 0.0339 -0.0116 -0.0215
11 F :dxy 0.2417 0.0509 0.2672
12 F :fxyz 0.0173 -0.0193 -0.0567
13 F :fxyz -0.1638 0.2605 0.7462
14 F :g500 0.0015 -0.0272 -0.0921
15 F :g500 0.0015 -0.0272 -0.0921
16 F :g500 0.0149 -0.0229 -0.0867
Total CPU time used in SIRIUS : 2.68 seconds
Total wall time used in SIRIUS : 0.98 seconds
Date and time (Linux) : Wed Jan 22 09:42:58 2020
Host name : nazare086.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5846498022138604
Iter. 1: Coupled cluster CC2 energy : -124.5844016659571594
Iter. 2: Coupled cluster CC2 energy : -124.5891186065528871
Iter. 3: Coupled cluster CC2 energy : -124.5908179593111811
Iter. 4: Coupled cluster CC2 energy : -124.5907519084140205
Iter. 5: Coupled cluster CC2 energy : -124.5907532318597504
Iter. 6: Coupled cluster CC2 energy : -124.5907717748105910
Iter. 7: Coupled cluster CC2 energy : -124.5907740161442518
Iter. 8: Coupled cluster CC2 energy : -124.5907734720779132
Iter. 9: Coupled cluster CC2 energy : -124.5907734519568777
Iter. 10: Coupled cluster CC2 energy : -124.5907734777765370
Iter. 11: Coupled cluster CC2 energy : -124.5907734747842426
CC2 energy converged to within 0.10D-07 is -124.590773474784
Final 2-norm of the CC vector function: 6.07126679D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total MP2 energy: -124.5846498022
Total CC2 energy: -124.5907734748
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3372418553 9.1768176954
2 0.3650276916 9.9329087635
3 0.4477808834 12.1847376609
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.253531619513680
@@ 1 2 -124.225745783181992
@@ 1 3 -124.142992591352353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0578 %
Double Excitation Contribution : 2.9422 %
||T1||/||T2|| : 5.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.868615 |
| 1 1 | 2 5 | 222 | | 0.398078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.071526 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.035476 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.035737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1458 %
Double Excitation Contribution : 2.8542 %
||T1||/||T2|| : 5.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.426218 |
| 1 1 | 2 5 | 222 | | 0.873860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073366 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.054080 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.035851 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.036400 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.036400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0655 %
Double Excitation Contribution : 7.9345 %
||T1||/||T2|| : 3.4063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.593138 |
| 2 2 | 2 1 | 277 | | 0.250572 |
| 3 3 | 1 1 | 307 | | -0.593138 |
| 3 3 | 2 1 | 308 | | 0.250572 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070283 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063530 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.117679 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.070283 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056337
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991710549 8.1408585189
2 0.3343728412 9.0987478516
3 0.3891253048 10.5886381742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.291602419902361
@@ 1 2 -124.256400633571857
@@ 1 3 -124.201648170003992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3860 %
Double Excitation Contribution (+/-): 0.1565 % / 0.4575 %
||T1||/||T2|| : 12.7228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.903658 |
| 1 1 | 3 5 | 223 | | 0.308414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020571 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.018285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5134 %
Double Excitation Contribution (+/-): 0.0970 % / 0.3896 %
||T1||/||T2|| : 14.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.204364 |
| 1 1 | 2 5 | 222 | | 0.941737 |
| 1 1 | 6 5 | 226 | | 0.210408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023239 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.014293 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019280 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.014767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0148 %
Double Excitation Contribution (+/-): 0.9661 % / 1.0191 %
||T1||/||T2|| : 7.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.620317 |
| 2 2 | 2 1 | 277 | | 0.289182 |
| 3 3 | 1 1 | 307 | | -0.620317 |
| 3 3 | 2 1 | 308 | | 0.289182 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.050756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2328419592 6.3359520108
2 0.3944321706 10.7330453388
3 0.5179930474 14.0953078307
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357931515627058
@@ 2 2 -124.196341304191066
@@ 2 3 -124.072780427392985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0263 %
Double Excitation Contribution : 2.9737 %
||T1||/||T2|| : 5.7121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908508 |
| 2 1 | 2 5 | 126 | | -0.343341 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.047335 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.051223 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037483 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7469 %
Double Excitation Contribution : 3.2531 %
||T1||/||T2|| : 5.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.360742 |
| 2 1 | 2 5 | 126 | | 0.891821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.042299 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085812 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.065685 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.049066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4071 %
Double Excitation Contribution : 6.5929 %
||T1||/||T2|| : 3.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.633777 |
| 1 2 | 2 1 | 157 | | 0.197193 |
| 2 1 | 1 4 | 94 | | -0.618323 |
| 2 1 | 2 4 | 95 | | 0.266428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053880 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.072187 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.058359 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.057111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239399798 3.3725784099
2 0.3834857371 10.4351777309
3 0.4949090030 13.4671590291
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.466833494961790
@@ 2 2 -124.207287737698493
@@ 2 3 -124.095864471801917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.0715 % / 0.2440 %
||T1||/||T2|| : 17.7755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.857974 |
| 2 1 | 2 5 | 126 | | -0.491216 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.1281 % / 0.5574 %
||T1||/||T2|| : 12.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.500124 |
| 2 1 | 2 5 | 126 | | 0.838683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031745 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6968 % / 1.5567 %
||T1||/||T2|| : 6.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.866375 |
| 2 1 | 2 4 | 95 | | -0.433012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.033882 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037258 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.036204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2328419592 6.3359520108
2 0.3944321706 10.7330453388
3 0.5179930474 14.0953078307
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357931515627072
@@ 3 2 -124.196341304191151
@@ 3 3 -124.072780427392999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0263 %
Double Excitation Contribution : 2.9737 %
||T1||/||T2|| : 5.7121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908508 |
| 3 1 | 2 5 | 126 | | -0.343341 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.047335 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.051223 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037483 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7469 %
Double Excitation Contribution : 3.2531 %
||T1||/||T2|| : 5.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.360742 |
| 3 1 | 2 5 | 126 | | 0.891821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.042299 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085812 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.065685 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.049066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4071 %
Double Excitation Contribution : 6.5929 %
||T1||/||T2|| : 3.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.633777 |
| 1 3 | 2 1 | 173 | | 0.197193 |
| 3 1 | 1 4 | 94 | | -0.618323 |
| 3 1 | 2 4 | 95 | | 0.266428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057111 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.058359 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.072187 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239399798 3.3725784099
2 0.3834857371 10.4351777309
3 0.4949090030 13.4671590291
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.466833494961804
@@ 3 2 -124.207287737698564
@@ 3 3 -124.095864471801917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.0715 % / 0.2440 %
||T1||/||T2|| : 17.7755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.857974 |
| 3 1 | 2 5 | 126 | | -0.491216 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.1281 % / 0.5574 %
||T1||/||T2|| : 12.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.500124 |
| 3 1 | 2 5 | 126 | | 0.838683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031745 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.6968 % / 1.5567 %
||T1||/||T2|| : 6.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.866375 |
| 3 1 | 2 4 | 95 | | -0.433012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.036204 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.037258 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.033882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4108674532 11.1802721279
2 0.4110210858 11.1844526853
3 0.5200530139 14.1513623708
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.179906021602363
@@ 4 2 -124.179752388940301
@@ 4 3 -124.070720460882285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7424 %
Double Excitation Contribution : 7.2576 %
||T1||/||T2|| : 3.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.612815 |
| 2 3 | 2 1 | 113 | | -0.281177 |
| 3 2 | 1 1 | 81 | | 0.612815 |
| 3 2 | 2 1 | 82 | | -0.281177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065551 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065551 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.071975 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.071975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192606
Printed all double excitations greater than 0.053880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3220 %
Double Excitation Contribution : 6.6780 %
||T1||/||T2|| : 3.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.614630 |
| 2 3 | 2 1 | 113 | | 0.281034 |
| 3 2 | 1 1 | 81 | | 0.614630 |
| 3 2 | 2 1 | 82 | | -0.281034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.063154 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.063154 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.063154 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.063154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3663 %
Double Excitation Contribution : 4.6337 %
||T1||/||T2|| : 4.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.972112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.128015 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.045360 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.045360 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075140 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043052
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4007485298 10.9049222152
2 0.4104589868 11.1691571915
3 0.5130942772 13.9620055141
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.190024945013903
@@ 4 2 -124.180314488013082
@@ 4 3 -124.077679197535844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8377 %
Double Excitation Contribution (+/-): 0.5997 % / 1.5626 %
||T1||/||T2|| : 6.7265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.624667 |
| 2 3 | 2 1 | 113 | | -0.287550 |
| 3 2 | 1 1 | 81 | | 0.624667 |
| 3 2 | 2 1 | 82 | | -0.287550 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030444 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5928 %
Double Excitation Contribution (+/-): 0.6312 % / 1.7760 %
||T1||/||T2|| : 6.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.629028 |
| 2 3 | 2 1 | 113 | | 0.286202 |
| 3 2 | 1 1 | 81 | | 0.629028 |
| 3 2 | 2 1 | 82 | | -0.286202 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.035592 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4218 %
Double Excitation Contribution (+/-): 0.1007 % / 0.4775 %
||T1||/||T2|| : 13.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028444 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.015208
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5907734747842426
Iter. 1: Coupled cluster CCSD energy : -124.5852928721980675
Iter. 2: Coupled cluster CCSD energy : -124.5937933027412328
Iter. 3: Coupled cluster CCSD energy : -124.5963976836845291
Iter. 4: Coupled cluster CCSD energy : -124.5957814715642513
Iter. 5: Coupled cluster CCSD energy : -124.5958260923069361
Iter. 6: Coupled cluster CCSD energy : -124.5958036306774659
Iter. 7: Coupled cluster CCSD energy : -124.5958001721118080
Iter. 8: Coupled cluster CCSD energy : -124.5957991143463062
Iter. 9: Coupled cluster CCSD energy : -124.5957992344462895
Iter. 10: Coupled cluster CCSD energy : -124.5957989230358862
Iter. 11: Coupled cluster CCSD energy : -124.5957989383573903
Iter. 12: Coupled cluster CCSD energy : -124.5957989236940762
Iter. 13: Coupled cluster CCSD energy : -124.5957989284164569
CCSD energy converged to within 0.10D-07 is -124.595798928416
Final 2-norm of the CC vector function: 1.98876450D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5907734748
Total CCSD energy: -124.5957989284
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3411502230 9.2831697920
2 0.3648753911 9.9287644571
3 0.4735568234 12.8861366675
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.254648705391858
@@ 1 2 -124.230923537274066
@@ 1 3 -124.122242104990463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2828 %
Double Excitation Contribution : 4.7172 %
||T1||/||T2|| : 4.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.870161 |
| 1 1 | 2 5 | 222 | | 0.384848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.085087 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.068921 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.054700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2728 %
Double Excitation Contribution : 6.7272 %
||T1||/||T2|| : 3.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.408441 |
| 1 1 | 2 5 | 222 | | 0.857209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092775 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.059367 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.054131 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.093219 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.093219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8395 %
Double Excitation Contribution : 28.1605 %
||T1||/||T2|| : 1.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.530168 |
| 2 2 | 2 1 | 277 | | 0.211306 |
| 3 3 | 1 1 | 307 | | -0.530168 |
| 3 3 | 2 1 | 308 | | 0.211306 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.233749 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.226944 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.233749 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.226944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.169516
Printed all double excitations greater than 0.106133
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3048776171 8.2961419747
2 0.3401711651 9.2565282708
3 0.3964695206 10.7884844532
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.290921311362894
@@ 1 2 -124.255627763311963
@@ 1 3 -124.199329407793911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0238 %
Double Excitation Contribution (+/-): 0.1742 % / 0.8020 %
||T1||/||T2|| : 10.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.899724 |
| 1 1 | 3 5 | 223 | | 0.305742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023873 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025512 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022325 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.021616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1408 %
Double Excitation Contribution (+/-): 0.0912 % / 0.7681 %
||T1||/||T2|| : 10.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.227470 |
| 1 1 | 2 5 | 222 | | 0.935418 |
| 1 1 | 6 5 | 226 | | 0.212027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031816 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025400 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021644 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021859 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.020542 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.020542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0665 %
Double Excitation Contribution (+/-): 0.7673 % / 1.1662 %
||T1||/||T2|| : 7.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.616261 |
| 2 2 | 2 1 | 277 | | 0.292089 |
| 3 3 | 1 1 | 307 | | -0.616261 |
| 3 3 | 2 1 | 308 | | 0.292089 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.034832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027810
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336887120 6.3589933288
2 0.3957281500 10.7683107323
3 0.5283357006 14.3767457396
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.362110216376607
@@ 2 2 -124.200070778417810
@@ 2 3 -124.067463227863470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8318 %
Double Excitation Contribution : 5.1682 %
||T1||/||T2|| : 4.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896173 |
| 2 1 | 2 5 | 126 | | -0.345459 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069427 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084633 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051467 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1700 %
Double Excitation Contribution : 6.8300 %
||T1||/||T2|| : 3.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.355017 |
| 2 1 | 2 5 | 126 | | 0.871521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057376 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.120397 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125387 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193049
Printed all double excitations greater than 0.052269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2137 %
Double Excitation Contribution : 10.7863 %
||T1||/||T2|| : 2.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.584405 |
| 1 2 | 2 1 | 157 | | 0.199658 |
| 2 1 | 1 4 | 94 | | -0.623495 |
| 2 1 | 2 4 | 95 | | 0.278137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072551 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.110295 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.188906
Printed all double excitations greater than 0.065685
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293715709 3.5203795203
2 0.3874235779 10.5423318298
3 0.5053736672 13.7519170284
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.466427357564896
@@ 2 2 -124.208375350532933
@@ 2 3 -124.090425261192479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4316 %
||T1||/||T2|| : 14.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.857186 |
| 2 1 | 2 5 | 126 | | -0.490583 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023120 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017521 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.014442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8172 %
Double Excitation Contribution (+/-): 0.1341 % / 1.0487 %
||T1||/||T2|| : 9.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.498488 |
| 2 1 | 2 5 | 126 | | 0.837332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023336 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047433 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution (+/-): 0.5267 % / 1.7770 %
||T1||/||T2|| : 6.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.856674 |
| 2 1 | 2 4 | 95 | | -0.437760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.008795 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.010416 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.006489 |
| 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.006799 |
| 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006388 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008464 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.014568 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.009789 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.024312 |
| 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009927 |
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.018036 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.008276 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018358 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009725 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.021740 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.008709 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.019517 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021431 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024807 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011012 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.012267 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013684 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016760 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.011050 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012832 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008900 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011121 |
| 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | 0.006819 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018936 |
| 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.011577 |
| 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006165 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.012901 |
| 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010487 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015156 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.010113 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008622 |
| 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006923 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.011332 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013614 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.007440 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.008638 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006668 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008392 |
| 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006451 |
| 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008809 |
| 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.007506 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.016769 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010965 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.011243 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.018749 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.016964 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.006144 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016522 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.018518 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.007394 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.008390 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.013094 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012558 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.014469 |
| 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.009829 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.006679 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.006121 |
| 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.007893 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.011829 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.024237 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.014314 |
| 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.007520 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.014918 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008939 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011582 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.008943 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010867 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011763 |
| 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.010066 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007938 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007585 |
| 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007938 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.012506 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.006111 |
| 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006163 |
| 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006981 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025245 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.013086 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.011991 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.016878 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | -0.010431 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | 0.012661 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009623 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.011419 |
| 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.006615 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.006876 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023820 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015259 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.012222 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.009649 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | -0.006296 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | 0.010922 |
| 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | 0.006774 |
| 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.013475 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016522 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010867 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006144 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009725 |
| 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | -0.006165 |
| 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006163 |
| 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009829 |
| 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007938 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.018434 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.012326 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.008642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006071
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336887120 6.3589933288
2 0.3957281500 10.7683107323
3 0.5283357006 14.3767457396
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.362110216376607
@@ 3 2 -124.200070778417867
@@ 3 3 -124.067463227863470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8318 %
Double Excitation Contribution : 5.1682 %
||T1||/||T2|| : 4.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896173 |
| 3 1 | 2 5 | 126 | | -0.345459 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069427 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084633 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051467 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1700 %
Double Excitation Contribution : 6.8300 %
||T1||/||T2|| : 3.6934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.355017 |
| 3 1 | 2 5 | 126 | | 0.871521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057376 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.120397 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125387 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193049
Printed all double excitations greater than 0.052269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2137 %
Double Excitation Contribution : 10.7863 %
||T1||/||T2|| : 2.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.584405 |
| 1 3 | 2 1 | 173 | | 0.199658 |
| 3 1 | 1 4 | 94 | | -0.623495 |
| 3 1 | 2 4 | 95 | | 0.278137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072551 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.110295 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.188906
Printed all double excitations greater than 0.065685
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1293715709 3.5203795203
2 0.3874235779 10.5423318298
3 0.5053736672 13.7519170284
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.466427357564882
@@ 3 2 -124.208375350532990
@@ 3 3 -124.090425261192465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4316 %
||T1||/||T2|| : 14.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.857186 |
| 3 1 | 2 5 | 126 | | -0.490583 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023120 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017521 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.014442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8172 %
Double Excitation Contribution (+/-): 0.1341 % / 1.0487 %
||T1||/||T2|| : 9.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.498488 |
| 3 1 | 2 5 | 126 | | 0.837332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023336 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047433 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution (+/-): 0.5267 % / 1.7770 %
||T1||/||T2|| : 6.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.856674 |
| 3 1 | 2 4 | 95 | | -0.437760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.008795 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.010416 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.006489 |
| 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.006799 |
| 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006388 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008464 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.014568 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.009789 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.024312 |
| 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009927 |
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.018036 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.008276 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018358 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009725 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.021740 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.008709 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.019517 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025245 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.013086 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.011991 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016878 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010431 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012661 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009623 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011419 |
| 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | 0.006774 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018936 |
| 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.011577 |
| 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006165 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.012901 |
| 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010487 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013614 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.008638 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008392 |
| 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006451 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015156 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.010113 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008622 |
| 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006923 |
| 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008809 |
| 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.007506 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.016769 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010965 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.011243 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.018749 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.016964 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.006144 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016522 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.018518 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.007394 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.008390 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.013094 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012558 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.014469 |
| 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.009829 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.024237 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.014314 |
| 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.007520 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.006679 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.006121 |
| 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.007893 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.014918 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008939 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011582 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.008943 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010867 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011763 |
| 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.010066 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007938 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007585 |
| 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007938 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.012506 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.006111 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | 0.010922 |
| 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006163 |
| 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006981 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024807 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.012267 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.016760 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.012832 |
| 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.011121 |
| 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | 0.006819 |
| 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.006615 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.006876 |
| 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.013475 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023820 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015259 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.012222 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.009649 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016522 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010867 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006144 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009725 |
| 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | -0.006165 |
| 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006163 |
| 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | 0.011050 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008900 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.011829 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.018434 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.012326 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.011332 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.007440 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006668 |
| 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009829 |
| 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007938 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021431 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011012 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.013684 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | 0.006296 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.008642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006071
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4057153197 11.0400754433
2 0.4231773686 11.5152419670
3 0.4465609619 12.1515419084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.190083608748921
@@ 4 2 -124.172621559778889
@@ 4 3 -124.149237966480712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0899 %
Double Excitation Contribution : 40.9101 %
||T1||/||T2|| : 1.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.454805 |
| 2 3 | 2 1 | 113 | | -0.215340 |
| 3 2 | 1 1 | 81 | | 0.454805 |
| 3 2 | 2 1 | 82 | | -0.215340 |
| 4 1 | 1 5 | 65 | | 0.256231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.456404 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.256447 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.256447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.153740
Printed all double excitations greater than 0.127922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6081 %
Double Excitation Contribution : 6.3919 %
||T1||/||T2|| : 3.8269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.612096 |
| 2 3 | 2 1 | 113 | | 0.284221 |
| 3 2 | 1 1 | 81 | | 0.612096 |
| 3 2 | 2 1 | 82 | | -0.284221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.013524 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.013524 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.011258 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024711 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014001 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015570 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010933 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.011258 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024711 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014001 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015570 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010933 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024711 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015570 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014001 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010933 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.011258 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024711 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015570 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014001 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010933 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.011258 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016698 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010288 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.020078 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.014600 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.030941 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.011329 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.029868 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.011203 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025499 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016698 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032551 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.023786 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047845 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.024418 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027456 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021846 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.017626 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | 0.011118 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016809 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022962 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014273 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014632 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.011664 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.010680 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022964 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014273 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012217 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.011978 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.018065 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011428 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016698 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032551 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.023786 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.047845 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.024418 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027456 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021846 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.017626 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | -0.011118 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016809 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.028278 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.014437 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010288 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.017567 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.010179 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.011281 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.011978 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.011180 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.018065 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011428 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.011180 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.020078 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.014600 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.030941 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.011329 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.047845 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.024419 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.032659 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028740 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020854 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011502 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011764 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022964 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014273 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012217 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016698 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010288 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.047845 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.024419 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.032659 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.028740 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020854 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011502 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011764 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.028278 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.014437 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010288 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.017567 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.010179 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.011281 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.029868 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.011203 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025499 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022962 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014273 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014632 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.011664 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.010680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193503
Printed all double excitations greater than 0.010113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7643 %
Double Excitation Contribution : 46.2357 %
||T1||/||T2|| : 1.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.385417 |
| 2 3 | 2 1 | 113 | | -0.174019 |
| 3 2 | 1 1 | 81 | | 0.385417 |
| 3 2 | 2 1 | 82 | | -0.174019 |
| 4 1 | 1 5 | 65 | | -0.402570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.499894 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.274752 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.274752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.146648
Printed all double excitations greater than 0.135994
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4027104349 10.9583083704
2 0.4105449583 11.1714965945
3 0.4469621212 12.1624580063
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.193088493479337
@@ 4 2 -124.185253970162250
@@ 4 3 -124.148836807252422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8259 %
Double Excitation Contribution (+/-): 0.6850 % / 18.4891 %
||T1||/||T2|| : 2.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.568314 |
| 2 3 | 2 1 | 113 | | 0.266374 |
| 3 2 | 1 1 | 81 | | 0.568314 |
| 3 2 | 2 1 | 82 | | -0.266374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.304518 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176700 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.179806
Printed all double excitations greater than 0.087576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9478 %
Double Excitation Contribution (+/-): 0.5191 % / 1.5331 %
||T1||/||T2|| : 6.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.620747 |
| 2 3 | 2 1 | 113 | | -0.290802 |
| 3 2 | 1 1 | 81 | | 0.620747 |
| 3 2 | 2 1 | 82 | | -0.290802 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006365 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.008261 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011721 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.006650 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007417 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012017 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007029 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007501 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012017 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007501 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007029 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006365 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.008261 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011721 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007417 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.006650 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.007204 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.010347 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.005756 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007598 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012489 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.015953 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005818 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.014244 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.015547 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008667 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017479 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013134 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008132 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.015385 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016659 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.006622 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012572 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.012205 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018663 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.009974 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008995 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013018 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008096 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010797 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006995 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008523 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | -0.005814 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006338 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008797 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010888 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.006385 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007256 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.005940 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009319 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.006450 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005899 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.006178 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005919 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.009245 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005844 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008132 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.015385 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016659 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.006622 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012572 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.012205 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.018663 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.009974 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013018 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010797 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008523 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | -0.005814 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006338 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008797 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.011531 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.014646 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.009828 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007566 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.008426 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.009119 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006700 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005906 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008995 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.006178 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005919 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.009245 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005844 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007204 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.010347 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005756 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.007598 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012489 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.015953 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.005818 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.023301 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.011565 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016349 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014788 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010583 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.005934 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006104 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009319 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.006450 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005899 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023301 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.011565 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016349 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.014788 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010583 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.005934 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006104 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.011531 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.014646 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009828 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007566 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.008426 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.009119 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006700 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005906 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.014244 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.015547 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008667 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017479 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013134 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010888 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.006385 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007256 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.005940 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008096 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.005730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2595 %
Double Excitation Contribution (+/-): 0.6303 % / 26.1103 %
||T1||/||T2|| : 1.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.541920 |
| 2 3 | 2 1 | 113 | | 0.247049 |
| 3 2 | 1 1 | 81 | | 0.541920 |
| 3 2 | 2 1 | 82 | | -0.247049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.368653 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.211575 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.211575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.171184
Printed all double excitations greater than 0.103422
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5957989284164569
Iter. 1: Coupled cluster CC3 energy : -124.6105504860216655
Iter. 2: Coupled cluster CC3 energy : -124.6100237888900892
Iter. 3: Coupled cluster CC3 energy : -124.6106637564042927
Iter. 4: Coupled cluster CC3 energy : -124.6108979994437078
Iter. 5: Coupled cluster CC3 energy : -124.6108702791806451
Iter. 6: Coupled cluster CC3 energy : -124.6108667656426832
Iter. 7: Coupled cluster CC3 energy : -124.6108688084320590
Iter. 8: Coupled cluster CC3 energy : -124.6108681742454252
Iter. 9: Coupled cluster CC3 energy : -124.6108681587314635
Iter. 10: Coupled cluster CC3 energy : -124.6108681618550804
CC3 energy converged to within 0.10D-07 is -124.610868161855
Final 2-norm of the CC vector function: 1.38212476D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5957989284
Total CC3 energy: -124.6108681619
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.473557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3323794377 9.0445045830
2 0.3598443822 9.7918637399
3 0.4495458416 12.2327646170
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.278488724145092
@@ 1 2 -124.251023779653380
@@ 1 3 -124.161322320209820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8637 %
Double Excitation Contribution : 6.1363 %
||T1||/||T2|| : 3.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.867779 |
| 1 1 | 2 5 | 222 | | 0.375543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.093385 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070704 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.061032 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055732 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2316 %
Double Excitation Contribution : 8.7684 %
||T1||/||T2|| : 3.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.371380 |
| 1 1 | 2 5 | 222 | | 0.861982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097342 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.062105 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.116017 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.116017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191031
Printed all double excitations greater than 0.059223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0397 %
Double Excitation Contribution : 66.9603 %
||T1||/||T2|| : 0.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.166964 |
| 1 1 | 2 5 | 222 | | -0.170026 |
| 2 2 | 1 1 | 276 | | -0.323001 |
| 2 2 | 2 1 | 277 | | 0.131321 |
| 3 3 | 1 1 | 307 | | -0.323001 |
| 3 3 | 2 1 | 308 | | 0.131321 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.393102 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.369533 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.393102 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.369533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.114960
Printed all double excitations greater than 0.163659
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= 0.449546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332528 9.048548
2 0.359923 9.793993
3 0.449798 12.239617
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= 0.449798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332527 9.048516
2 0.359922 9.793976
3 0.449796 12.239570
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.161072215892943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8807 %
Double Excitation Contribution : 6.1193 %
||T1||/||T2|| : 3.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.867787 |
| 1 1 | 2 5 | 222 | | 0.375720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.093283 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070695 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060977 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055561 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193784
Printed all double excitations greater than 0.049474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.371845 |
| 1 1 | 2 5 | 222 | | 0.861893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097281 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.062066 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115839 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3654 %
Double Excitation Contribution : 66.6346 %
||T1||/||T2|| : 0.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.166775 |
| 1 1 | 2 5 | 222 | | -0.169288 |
| 2 2 | 1 1 | 276 | | -0.325332 |
| 2 2 | 2 1 | 277 | | 0.132278 |
| 3 3 | 1 1 | 307 | | -0.325332 |
| 3 3 | 2 1 | 308 | | 0.132278 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.391974 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.368641 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.391974 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.368641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.115526
Printed all double excitations greater than 0.163260
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= 0.359922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333041 9.062513
2 0.360200 9.801543
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= 0.360200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333040 9.062481
2 0.360199 9.801525
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.250668725674984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9414 %
Double Excitation Contribution : 6.0586 %
||T1||/||T2|| : 3.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.867782 |
| 1 1 | 2 5 | 222 | | 0.376337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092998 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070696 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060814 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.054899 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.054899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3211 %
Double Excitation Contribution : 8.6789 %
||T1||/||T2|| : 3.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.373379 |
| 1 1 | 2 5 | 222 | | 0.861620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097111 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.061953 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115201 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.191124
Printed all double excitations greater than 0.058920
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333186 9.066459
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333186 9.066443
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.277682513787155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9584 %
Double Excitation Contribution : 6.0416 %
||T1||/||T2|| : 3.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.867857 |
| 1 1 | 2 5 | 222 | | 0.376362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092913 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070698 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060764 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.054722 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.054722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049159
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.396470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2982514776 8.1158355474
2 0.3368976355 9.1674509994
3 0.3924533035 10.6791976259
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.312616684282304
@@ 1 2 -124.273970526339511
@@ 1 3 -124.218414858360845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7004 %
Double Excitation Contribution (+/-): 0.2485 % / 1.0511 %
||T1||/||T2|| : 8.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.898424 |
| 1 1 | 2 5 | 222 | | 0.208021 |
| 1 1 | 3 5 | 223 | | 0.294904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025846 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027191 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022953 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023320 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.1295 % / 0.9344 %
||T1||/||T2|| : 9.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.250010 |
| 1 1 | 2 5 | 222 | | 0.930164 |
| 1 1 | 6 5 | 226 | | 0.209224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033929 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025770 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022083 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022280 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022886 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8710 %
Double Excitation Contribution (+/-): 1.4164 % / 1.7126 %
||T1||/||T2|| : 5.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610563 |
| 2 2 | 2 1 | 277 | | 0.294334 |
| 3 3 | 1 1 | 307 | | -0.610563 |
| 3 3 | 2 1 | 308 | | 0.294334 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.056504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
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= 0.392453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298264 8.116170
2 0.336904 9.167628
3 0.392461 10.679403
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.218407326618106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7004 %
Double Excitation Contribution (+/-): 0.2485 % / 1.0511 %
||T1||/||T2|| : 8.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.898430 |
| 1 1 | 2 5 | 222 | | 0.207995 |
| 1 1 | 3 5 | 223 | | 0.294902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025845 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027191 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022953 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023319 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.1295 % / 0.9344 %
||T1||/||T2|| : 9.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.249974 |
| 1 1 | 2 5 | 222 | | 0.930173 |
| 1 1 | 6 5 | 226 | | 0.209224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033930 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025770 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022083 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022280 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022885 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8732 %
Double Excitation Contribution (+/-): 1.4151 % / 1.7117 %
||T1||/||T2|| : 5.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610573 |
| 2 2 | 2 1 | 277 | | 0.294339 |
| 3 3 | 1 1 | 307 | | -0.610573 |
| 3 3 | 2 1 | 308 | | 0.294339 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.056457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035366
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= 0.336904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298525 8.123269
2 0.337051 9.171611
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= 0.337051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298524 8.123257
2 0.337050 9.171605
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 -124.273817855920441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7093 %
Double Excitation Contribution (+/-): 0.2464 % / 1.0443 %
||T1||/||T2|| : 8.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.898512 |
| 1 1 | 2 5 | 222 | | 0.207467 |
| 1 1 | 3 5 | 223 | | 0.295153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025786 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027167 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022945 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023151 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.1284 % / 0.9307 %
||T1||/||T2|| : 9.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.249278 |
| 1 1 | 2 5 | 222 | | 0.930345 |
| 1 1 | 6 5 | 226 | | 0.209285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033884 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025774 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022067 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022274 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022844 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020582
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298696 8.127929
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298695 8.127916
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 -124.312172732400754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.2451 % / 1.0400 %
||T1||/||T2|| : 8.7647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.898505 |
| 1 1 | 2 5 | 222 | | 0.207357 |
| 1 1 | 3 5 | 223 | | 0.295324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025749 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027135 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022935 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023047 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.528336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2309038428 6.2832131826
2 0.3901577780 10.6167331984
3 0.5142604505 13.9937387038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.379964319032126
@@ 2 2 -124.220710383900496
@@ 2 3 -124.096607711307882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9420 %
Double Excitation Contribution : 6.0580 %
||T1||/||T2|| : 3.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896553 |
| 2 1 | 2 5 | 126 | | -0.333212 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077381 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090817 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053641 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4239 %
Double Excitation Contribution : 8.5761 %
||T1||/||T2|| : 3.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.338289 |
| 2 1 | 2 5 | 126 | | 0.868224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060733 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.135354 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140541 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0491 %
Double Excitation Contribution : 23.9509 %
||T1||/||T2|| : 1.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.282901 |
| 2 1 | 1 4 | 94 | | -0.718195 |
| 2 1 | 2 4 | 95 | | 0.330898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.190431 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.103211 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135854 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.172570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.174412
Printed all double excitations greater than 0.097879
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= 0.514260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230947 6.284383
2 0.390213 10.618231
3 0.514388 13.997219
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= 0.514388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230946 6.284374
2 0.390212 10.618219
3 0.514387 13.997194
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.096480719856473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896544 |
| 2 1 | 2 5 | 126 | | -0.333289 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077322 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090793 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053633 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4326 %
Double Excitation Contribution : 8.5674 %
||T1||/||T2|| : 3.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.338420 |
| 2 1 | 2 5 | 126 | | 0.868226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060726 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.135260 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140514 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1797 %
Double Excitation Contribution : 23.8203 %
||T1||/||T2|| : 1.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.284503 |
| 2 1 | 1 4 | 94 | | -0.718364 |
| 2 1 | 2 4 | 95 | | 0.330937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.189250 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.102446 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135889 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.172683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.174562
Printed all double excitations greater than 0.097612
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= 0.390212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231305 6.294118
2 0.390671 10.630700
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= 0.390671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231303 6.294088
2 0.390670 10.630663
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 -124.220198466793860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9909 %
Double Excitation Contribution : 6.0091 %
||T1||/||T2|| : 3.9549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896484 |
| 2 1 | 2 5 | 126 | | -0.333994 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076958 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090569 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053520 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.193898
Printed all double excitations greater than 0.049027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5299 %
Double Excitation Contribution : 8.4701 %
||T1||/||T2|| : 3.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.339543 |
| 2 1 | 2 5 | 126 | | 0.868328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060592 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.134512 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139790 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058207
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231711 6.305172
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231710 6.305149
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.379158184914274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0402 %
Double Excitation Contribution : 5.9598 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.896450 |
| 2 1 | 2 5 | 126 | | -0.334710 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076553 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090320 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053399 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.505374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1297333471 3.5302239517
2 0.3820239257 10.3953998190
3 0.4931327865 13.4188257211
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.481134814794430
@@ 2 2 -124.228844236179526
@@ 2 3 -124.117735375313728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3666 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5390 %
||T1||/||T2|| : 12.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.860491 |
| 2 1 | 2 5 | 126 | | -0.484349 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026071 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019258 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4736 %
Double Excitation Contribution (+/-): 0.1998 % / 1.3267 %
||T1||/||T2|| : 8.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.488829 |
| 2 1 | 2 5 | 126 | | 0.841786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033705 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051589 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8074 %
Double Excitation Contribution (+/-): 2.0129 % / 6.1797 %
||T1||/||T2|| : 3.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.833506 |
| 2 1 | 2 4 | 95 | | -0.429716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.083706 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.099414 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.110465 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.061320 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.057386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057246
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= 0.493133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129749 3.530662
2 0.382053 10.396185
3 0.493268 13.422500
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= 0.493268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129749 3.530658
2 0.382052 10.396176
3 0.493268 13.422511
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.117599932925003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3669 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5388 %
||T1||/||T2|| : 12.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.860474 |
| 2 1 | 2 5 | 126 | | -0.484379 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026072 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019261 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4738 %
Double Excitation Contribution (+/-): 0.1997 % / 1.3265 %
||T1||/||T2|| : 8.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.488890 |
| 2 1 | 2 5 | 126 | | 0.841753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033701 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051595 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9656 %
Double Excitation Contribution (+/-): 1.9702 % / 6.0642 %
||T1||/||T2|| : 3.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.834185 |
| 2 1 | 2 4 | 95 | | -0.430099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082218 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098004 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.108579 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.060352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056690
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= 0.382052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129923 3.535375
2 0.382490 10.408071
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= 0.382490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129922 3.535364
2 0.382489 10.408047
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.228379449148562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.0934 % / 0.5342 %
||T1||/||T2|| : 12.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.860304 |
| 2 1 | 2 5 | 126 | | -0.484703 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025966 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019214 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.1957 % / 1.3105 %
||T1||/||T2|| : 8.0866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.489553 |
| 2 1 | 2 5 | 126 | | 0.841448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033082 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051441 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024545
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544481
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544474
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 -124.480611119310140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3826 %
Double Excitation Contribution (+/-): 0.0917 % / 0.5257 %
||T1||/||T2|| : 12.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.859991 |
| 2 1 | 2 5 | 126 | | -0.485300 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025772 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019126 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015715
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.528336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2309038428 6.2832131826
2 0.3901577780 10.6167331984
3 0.5142604505 13.9937387038
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.379964319032126
@@ 3 2 -124.220710383900609
@@ 3 3 -124.096607711307897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9420 %
Double Excitation Contribution : 6.0580 %
||T1||/||T2|| : 3.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896553 |
| 3 1 | 2 5 | 126 | | -0.333212 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077381 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090817 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053641 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4239 %
Double Excitation Contribution : 8.5761 %
||T1||/||T2|| : 3.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.338289 |
| 3 1 | 2 5 | 126 | | 0.868224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060733 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.135354 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140541 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0491 %
Double Excitation Contribution : 23.9509 %
||T1||/||T2|| : 1.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.282901 |
| 3 1 | 1 4 | 94 | | -0.718195 |
| 3 1 | 2 4 | 95 | | 0.330898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.103211 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.190431 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135854 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.172570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.174412
Printed all double excitations greater than 0.097879
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= 0.514260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230947 6.284383
2 0.390213 10.618231
3 0.514388 13.997219
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= 0.514388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230946 6.284374
2 0.390212 10.618219
3 0.514387 13.997194
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.096480719856473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896544 |
| 3 1 | 2 5 | 126 | | -0.333289 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077322 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090793 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053633 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4326 %
Double Excitation Contribution : 8.5674 %
||T1||/||T2|| : 3.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.338420 |
| 3 1 | 2 5 | 126 | | 0.868226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060726 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.135260 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140514 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1797 %
Double Excitation Contribution : 23.8203 %
||T1||/||T2|| : 1.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.284503 |
| 3 1 | 1 4 | 94 | | -0.718364 |
| 3 1 | 2 4 | 95 | | 0.330937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.102446 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.189250 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135889 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.172683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.174562
Printed all double excitations greater than 0.097612
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= 0.390212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231305 6.294118
2 0.390671 10.630700
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= 0.390671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231303 6.294088
2 0.390670 10.630663
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 -124.220198466793974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9909 %
Double Excitation Contribution : 6.0091 %
||T1||/||T2|| : 3.9549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896484 |
| 3 1 | 2 5 | 126 | | -0.333994 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076958 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090569 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053520 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.193898
Printed all double excitations greater than 0.049027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5299 %
Double Excitation Contribution : 8.4701 %
||T1||/||T2|| : 3.2873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.339543 |
| 3 1 | 2 5 | 126 | | 0.868328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060592 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.134512 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139790 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058207
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231711 6.305172
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231710 6.305149
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.379158184914274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0402 %
Double Excitation Contribution : 5.9598 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.896450 |
| 3 1 | 2 5 | 126 | | -0.334710 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076553 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090320 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053399 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.505374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1297333471 3.5302239517
2 0.3820239257 10.3953998190
3 0.4931327865 13.4188257211
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.481134814794444
@@ 3 2 -124.228844236179626
@@ 3 3 -124.117735375313742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3666 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5390 %
||T1||/||T2|| : 12.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.860491 |
| 3 1 | 2 5 | 126 | | -0.484349 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026071 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019258 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4736 %
Double Excitation Contribution (+/-): 0.1998 % / 1.3267 %
||T1||/||T2|| : 8.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.488829 |
| 3 1 | 2 5 | 126 | | 0.841786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033705 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051589 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8074 %
Double Excitation Contribution (+/-): 2.0129 % / 6.1797 %
||T1||/||T2|| : 3.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.833506 |
| 3 1 | 2 4 | 95 | | -0.429716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.099414 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.083706 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.110465 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.061320 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.057386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057246
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= 0.493133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129749 3.530662
2 0.382053 10.396185
3 0.493268 13.422500
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= 0.493268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129749 3.530658
2 0.382052 10.396176
3 0.493268 13.422511
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.117599932925003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3669 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5388 %
||T1||/||T2|| : 12.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.860474 |
| 3 1 | 2 5 | 126 | | -0.484379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026072 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019261 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4738 %
Double Excitation Contribution (+/-): 0.1997 % / 1.3265 %
||T1||/||T2|| : 8.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.488890 |
| 3 1 | 2 5 | 126 | | 0.841753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033701 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051595 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9656 %
Double Excitation Contribution (+/-): 1.9702 % / 6.0642 %
||T1||/||T2|| : 3.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.834185 |
| 3 1 | 2 4 | 95 | | -0.430099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098004 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082218 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.108579 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.060352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056690
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= 0.382052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129923 3.535375
2 0.382490 10.408071
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= 0.382490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129922 3.535364
2 0.382489 10.408047
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.228379449148662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.0934 % / 0.5342 %
||T1||/||T2|| : 12.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.860304 |
| 3 1 | 2 5 | 126 | | -0.484703 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025966 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019214 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.1957 % / 1.3105 %
||T1||/||T2|| : 8.0866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.489553 |
| 3 1 | 2 5 | 126 | | 0.841448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033082 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051441 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024545
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544481
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544474
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 -124.480611119310154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3826 %
Double Excitation Contribution (+/-): 0.0917 % / 0.5257 %
||T1||/||T2|| : 12.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.859991 |
| 3 1 | 2 5 | 126 | | -0.485300 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025772 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019126 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015715
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.446561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3832325457 10.4282880439
2 0.4152800587 11.3003452321
3 0.4270025216 11.6193296731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.227635616113801
@@ 4 2 -124.195588103153057
@@ 4 3 -124.183865640284608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7976 %
Double Excitation Contribution : 68.2024 %
||T1||/||T2|| : 0.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.302289 |
| 2 3 | 2 1 | 113 | | -0.147328 |
| 3 2 | 1 1 | 81 | | 0.302289 |
| 3 2 | 2 1 | 82 | | -0.147328 |
| 4 1 | 1 5 | 65 | | 0.278019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.611644 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.338364 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.338364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.112779
Printed all double excitations greater than 0.165170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5502 %
Double Excitation Contribution : 10.4498 %
||T1||/||T2|| : 2.9274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.595698 |
| 2 3 | 2 1 | 113 | | 0.284511 |
| 3 2 | 1 1 | 81 | | 0.595698 |
| 3 2 | 2 1 | 82 | | -0.284511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.071015 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.071015 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.071015 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.071015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.189262
Printed all double excitations greater than 0.064652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7911 %
Double Excitation Contribution : 30.2089 %
||T1||/||T2|| : 1.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.506521 |
| 2 3 | 2 1 | 113 | | -0.240554 |
| 3 2 | 1 1 | 81 | | 0.506521 |
| 3 2 | 2 1 | 82 | | -0.240554 |
| 4 1 | 1 5 | 65 | | -0.223068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.358553 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.193299 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.193299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.167082
Printed all double excitations greater than 0.109925
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= 0.427003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383427 10.433566
2 0.415350 11.302247
3 0.427114 11.622364
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= 0.427114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383425 10.433538
2 0.415350 11.302240
3 0.427113 11.622349
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.183754665554204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9332 %
Double Excitation Contribution : 68.0668 %
||T1||/||T2|| : 0.6849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.303153 |
| 2 3 | 2 1 | 113 | | -0.147748 |
| 3 2 | 1 1 | 81 | | 0.303153 |
| 3 2 | 2 1 | 82 | | -0.147748 |
| 4 1 | 1 5 | 65 | | 0.278082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.610929 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.338060 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.338060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.113019
Printed all double excitations greater than 0.165005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5942 %
Double Excitation Contribution : 10.4058 %
||T1||/||T2|| : 2.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.595858 |
| 2 3 | 2 1 | 113 | | 0.284553 |
| 3 2 | 1 1 | 81 | | 0.595858 |
| 3 2 | 2 1 | 82 | | -0.284553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070750 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.070750 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.070750 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.070750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.189308
Printed all double excitations greater than 0.064516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7380 %
Double Excitation Contribution : 30.2620 %
||T1||/||T2|| : 1.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.506190 |
| 2 3 | 2 1 | 113 | | -0.240356 |
| 3 2 | 1 1 | 81 | | 0.506190 |
| 3 2 | 2 1 | 82 | | -0.240356 |
| 4 1 | 1 5 | 65 | | -0.223805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.359344 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.193795 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.193795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.167019
Printed all double excitations greater than 0.110022
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= 0.415350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383542 10.436712
2 0.415393 11.303416
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.195475236324057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9804 %
Double Excitation Contribution : 68.0196 %
||T1||/||T2|| : 0.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.303384 |
| 2 3 | 2 1 | 113 | | -0.147839 |
| 3 2 | 1 1 | 81 | | 0.303384 |
| 3 2 | 2 1 | 82 | | -0.147839 |
| 4 1 | 1 5 | 65 | | 0.278308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.610686 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.337983 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.337983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.113102
Printed all double excitations greater than 0.164948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6188 %
Double Excitation Contribution : 10.3812 %
||T1||/||T2|| : 2.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.595951 |
| 2 3 | 2 1 | 113 | | 0.284571 |
| 3 2 | 1 1 | 81 | | 0.595951 |
| 3 2 | 2 1 | 82 | | -0.284571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070600 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.070600 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.070600 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.070600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.189334
Printed all double excitations greater than 0.064440
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383846 10.444980
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383843 10.444906
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.227024901843791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2411 %
Double Excitation Contribution : 67.7589 %
||T1||/||T2|| : 0.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.305049 |
| 2 3 | 2 1 | 113 | | -0.148625 |
| 3 2 | 1 1 | 81 | | 0.305049 |
| 3 2 | 2 1 | 82 | | -0.148625 |
| 4 1 | 1 5 | 65 | | 0.278435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.609311 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.337358 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.337358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.113563
Printed all double excitations greater than 0.164632
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.446962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728207106 10.1449675969
2 0.4045933536 11.0095451927
3 0.4237912690 11.5319470448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.238047451280366
@@ 4 2 -124.206274808287631
@@ 4 3 -124.187076892885202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8757 %
Double Excitation Contribution (+/-): 1.6132 % / 55.5111 %
||T1||/||T2|| : 0.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.412226 |
| 2 3 | 2 1 | 113 | | 0.198276 |
| 3 2 | 1 1 | 81 | | 0.412226 |
| 3 2 | 2 1 | 82 | | -0.198276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.542592 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.312843 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.312843 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.153037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.130959
Printed all double excitations greater than 0.151161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6052 %
Double Excitation Contribution (+/-): 0.8289 % / 2.5658 %
||T1||/||T2|| : 5.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.613724 |
| 2 3 | 2 1 | 113 | | -0.293967 |
| 3 2 | 1 1 | 81 | | 0.613724 |
| 3 2 | 2 1 | 82 | | -0.293967 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008991 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010385 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014768 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007735 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007527 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009282 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015423 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008236 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009522 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015423 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009522 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008236 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008991 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007527 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010385 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014768 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009282 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007735 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009944 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013318 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007617 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009614 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015099 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018778 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.020116 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023843 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.012058 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008358 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022615 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017857 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010763 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019411 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021462 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008532 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015167 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014748 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030184 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016255 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012559 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016761 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009742 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012771 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008386 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009632 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007958 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010642 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017314 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010073 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009417 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015553 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010332 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007835 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008623 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010181 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010763 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019411 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021462 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008532 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015167 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014748 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030184 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016255 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016761 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012771 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009632 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007958 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010642 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016205 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021588 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012846 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010523 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010870 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012077 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008332 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007445 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012559 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008623 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010181 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009944 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013318 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007617 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009614 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015099 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018778 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035413 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017938 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020363 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017148 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011758 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015553 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010332 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007835 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035413 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017938 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020363 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017148 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011758 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016205 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021588 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012846 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010523 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010870 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012077 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008332 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007445 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020116 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023843 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.012058 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008358 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022615 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017857 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017314 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010073 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009417 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009742 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.007370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0644 %
Double Excitation Contribution (+/-): 0.8897 % / 8.0459 %
||T1||/||T2|| : 3.1924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.600883 |
| 2 3 | 2 1 | 113 | | 0.284973 |
| 3 2 | 1 1 | 81 | | 0.600883 |
| 3 2 | 2 1 | 82 | | -0.284973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.166526 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.094855 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.094855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190855
Printed all double excitations greater than 0.059785
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= 0.423791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373120 10.153121
2 0.404649 11.011058
3 0.423926 11.535626
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= 0.423926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373119 10.153080
2 0.404650 11.011078
3 0.423927 11.535631
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.186941501079914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1737 %
Double Excitation Contribution (+/-): 1.6017 % / 55.2246 %
||T1||/||T2|| : 0.8716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.413656 |
| 2 3 | 2 1 | 113 | | 0.198959 |
| 3 2 | 1 1 | 81 | | 0.413656 |
| 3 2 | 2 1 | 82 | | -0.198959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.541149 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.312071 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.312071 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.152654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.131413
Printed all double excitations greater than 0.150766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution (+/-): 0.8257 % / 2.5527 %
||T1||/||T2|| : 5.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.613790 |
| 2 3 | 2 1 | 113 | | -0.293969 |
| 3 2 | 1 1 | 81 | | 0.613790 |
| 3 2 | 2 1 | 82 | | -0.293969 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008969 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010366 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014744 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007726 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007510 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009268 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015392 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008226 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009505 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015392 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009505 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008226 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008969 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007510 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010366 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014744 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009268 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007726 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009908 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013282 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007595 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009593 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015074 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018754 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.020055 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023768 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.012025 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008327 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022564 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017812 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010742 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019378 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021424 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008518 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015148 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014729 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030016 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016170 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012518 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016720 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009726 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012754 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008376 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009623 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007945 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010628 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017229 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010028 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009395 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015469 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010286 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007816 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008603 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010174 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010742 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019378 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021424 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008518 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015148 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014729 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030016 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016170 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016720 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012754 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009623 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007945 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010628 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016159 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021526 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012819 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010498 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010850 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012055 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008320 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007433 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012518 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008603 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010174 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009908 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013282 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007595 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009593 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015074 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018754 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035240 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017852 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020317 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017126 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011747 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015469 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010286 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007816 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035240 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017852 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020317 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017126 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011747 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016159 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021526 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012819 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010498 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010850 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012055 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008320 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007433 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020055 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023768 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.012025 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008327 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022564 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017812 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017229 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010028 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009395 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009726 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.007352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0344 %
Double Excitation Contribution (+/-): 0.8859 % / 8.0797 %
||T1||/||T2|| : 3.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.600801 |
| 2 3 | 2 1 | 113 | | 0.284887 |
| 3 2 | 1 1 | 81 | | 0.600801 |
| 3 2 | 2 1 | 82 | | -0.284887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.167397 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.095350 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.095350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059885
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= 0.404650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373361 10.159679
2 0.404704 11.012563
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.206163915070164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4185 %
Double Excitation Contribution (+/-): 1.5914 % / 54.9901 %
||T1||/||T2|| : 0.8760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.414839 |
| 2 3 | 2 1 | 113 | | 0.199498 |
| 3 2 | 1 1 | 81 | | 0.414839 |
| 3 2 | 2 1 | 82 | | -0.199498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.539950 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.311443 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.311443 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.152368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.131785
Printed all double excitations greater than 0.150441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6360 %
Double Excitation Contribution (+/-): 0.8227 % / 2.5413 %
||T1||/||T2|| : 5.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.613853 |
| 2 3 | 2 1 | 113 | | -0.293958 |
| 3 2 | 1 1 | 81 | | 0.613853 |
| 3 2 | 2 1 | 82 | | -0.293958 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008944 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010349 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014718 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007718 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007492 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009253 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015362 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008217 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009488 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015362 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009488 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008217 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008944 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007492 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010349 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014718 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009253 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007718 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009882 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013256 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007579 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009576 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015056 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018735 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.019992 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023683 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011993 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008301 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022516 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017767 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010718 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019346 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021386 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008503 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015131 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014712 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029879 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016101 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012484 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016685 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009715 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012739 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008367 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009615 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007934 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010617 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017162 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009993 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009377 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015401 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010249 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007799 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008581 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010169 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010718 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019346 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021386 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008503 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015131 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014712 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029879 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016101 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016685 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012739 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009615 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007934 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010617 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016113 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021460 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012793 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010471 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010832 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012033 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008309 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007423 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012484 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008581 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010169 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009882 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013256 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007579 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009576 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015056 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018735 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035106 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017785 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020280 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017109 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011739 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015401 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010249 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007799 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035106 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017785 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020280 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017109 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011739 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016113 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021460 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012793 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010471 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010832 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012033 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008309 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007423 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.019992 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023683 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011993 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008301 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022516 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017767 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017162 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009993 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009377 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009715 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.007337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373752 10.170300
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373750 10.170246
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.237118473553778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8122 %
Double Excitation Contribution (+/-): 1.5765 % / 54.6113 %
||T1||/||T2|| : 0.8830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.416722 |
| 2 3 | 2 1 | 113 | | 0.200380 |
| 3 2 | 1 1 | 81 | | 0.416722 |
| 3 2 | 2 1 | 82 | | -0.200380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.538018 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.310419 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.310419 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.151882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.132382
Printed all double excitations greater than 0.149917
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1611546683
Total MP2 energy: -124.5846498022
Total CC2 energy: -124.5907734748
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3372419 | 9.17682 | 74016.031 | 97.06 |
| ^1A1 | 2 | 0.3650277 | 9.93291 | 80114.317 | 97.15 |
| ^1A1 | 3 | 0.4477809 | 12.18474 | 98276.543 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2991711 | 8.14086 | 65660.456 | 99.39 |
| ^3A1 | 2 | 0.3343728 | 9.09875 | 73386.355 | 99.51 |
| ^3A1 | 3 | 0.3891253 | 10.58864 | 85403.132 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2328420 | 6.33595 | 51102.903 | 97.03 |
| ^1B1 | 2 | 0.3944322 | 10.73305 | 86567.854 | 96.75 |
| ^1B1 | 3 | 0.5179930 | 14.09531 | 113686.332 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1239400 | 3.37258 | 27201.681 | 99.68 |
| ^3B1 | 2 | 0.3834857 | 10.43518 | 84165.390 | 99.31 |
| ^3B1 | 3 | 0.4949090 | 13.46716 | 108619.970 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2328420 | 6.33595 | 51102.903 | 97.03 |
| ^1B2 | 2 | 0.3944322 | 10.73305 | 86567.854 | 96.75 |
| ^1B2 | 3 | 0.5179930 | 14.09531 | 113686.332 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1239400 | 3.37258 | 27201.681 | 99.68 |
| ^3B2 | 2 | 0.3834857 | 10.43518 | 84165.390 | 99.31 |
| ^3B2 | 3 | 0.4949090 | 13.46716 | 108619.970 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4108675 | 11.18027 | 90174.982 | 92.74 |
| ^1A2 | 2 | 0.4110211 | 11.18445 | 90208.700 | 93.32 |
| ^1A2 | 3 | 0.5200530 | 14.15136 | 114138.442 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4007485 | 10.90492 | 87954.135 | 97.84 |
| ^3A2 | 2 | 0.4104590 | 11.16916 | 90085.334 | 97.59 |
| ^3A2 | 3 | 0.5130943 | 13.96201 | 112611.176 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2535316195
2 ^1A1 -124.2257457832
3 ^1A1 -124.1429925914
1 ^3A1 -124.2916024199
2 ^3A1 -124.2564006336
3 ^3A1 -124.2016481700
1 ^1B1 -124.3579315156
2 ^1B1 -124.1963413042
3 ^1B1 -124.0727804274
1 ^3B1 -124.4668334950
2 ^3B1 -124.2072877377
3 ^3B1 -124.0958644718
1 ^1B2 -124.3579315156
2 ^1B2 -124.1963413042
3 ^1B2 -124.0727804274
1 ^3B2 -124.4668334950
2 ^3B2 -124.2072877377
3 ^3B2 -124.0958644718
1 ^1A2 -124.1799060216
2 ^1A2 -124.1797523889
3 ^1A2 -124.0707204609
1 ^3A2 -124.1900249450
2 ^3A2 -124.1803144880
3 ^3A2 -124.0776791975
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5907734748
Total CCSD energy: -124.5957989284
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3411502 | 9.28317 | 74873.819 | 95.28 |
| ^1A1 | 2 | 0.3648754 | 9.92876 | 80080.891 | 93.27 |
| ^1A1 | 3 | 0.4735568 | 12.88614 | 103933.708 | 71.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3048776 | 8.29614 | 66912.902 | 99.02 |
| ^3A1 | 2 | 0.3401712 | 9.25653 | 74658.940 | 99.14 |
| ^3A1 | 3 | 0.3964695 | 10.78848 | 87015.001 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2336887 | 6.35899 | 51288.743 | 94.83 |
| ^1B1 | 2 | 0.3957281 | 10.76831 | 86852.289 | 93.17 |
| ^1B1 | 3 | 0.5283357 | 14.37675 | 115956.282 | 89.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1293716 | 3.52038 | 28393.778 | 99.50 |
| ^3B1 | 2 | 0.3874236 | 10.54233 | 85029.646 | 98.82 |
| ^3B1 | 3 | 0.5053737 | 13.75192 | 110916.698 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2336887 | 6.35899 | 51288.743 | 94.83 |
| ^1B2 | 2 | 0.3957281 | 10.76831 | 86852.289 | 93.17 |
| ^1B2 | 3 | 0.5283357 | 14.37675 | 115956.282 | 89.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1293716 | 3.52038 | 28393.778 | 99.50 |
| ^3B2 | 2 | 0.3874236 | 10.54233 | 85029.646 | 98.82 |
| ^3B2 | 3 | 0.5053737 | 13.75192 | 110916.698 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4057153 | 11.04008 | 89044.219 | 59.09 |
| ^1A2 | 2 | 0.4231774 | 11.51524 | 92876.696 | 93.61 |
| ^1A2 | 3 | 0.4465610 | 12.15154 | 98008.802 | 53.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4027104 | 10.95831 | 88384.723 | 80.83 |
| ^3A2 | 2 | 0.4105450 | 11.17150 | 90104.203 | 97.95 |
| ^3A2 | 3 | 0.4469621 | 12.16246 | 98096.846 | 73.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2546487054
2 ^1A1 -124.2309235373
3 ^1A1 -124.1222421050
1 ^3A1 -124.2909213114
2 ^3A1 -124.2556277633
3 ^3A1 -124.1993294078
1 ^1B1 -124.3621102164
2 ^1B1 -124.2000707784
3 ^1B1 -124.0674632279
1 ^3B1 -124.4664273576
2 ^3B1 -124.2083753505
3 ^3B1 -124.0904252612
1 ^1B2 -124.3621102164
2 ^1B2 -124.2000707784
3 ^1B2 -124.0674632279
1 ^3B2 -124.4664273576
2 ^3B2 -124.2083753505
3 ^3B2 -124.0904252612
1 ^1A2 -124.1900836087
2 ^1A2 -124.1726215598
3 ^1A2 -124.1492379665
1 ^3A2 -124.1930884935
2 ^3A2 -124.1852539702
3 ^3A2 -124.1488368073
Total SCF energy: -124.1611546683
Total RSTAR energy: -124.5957989284
Total CC3 energy: -124.6108681619
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3331856 | 9.06644 | 73125.797 | 93.96 |
| ^1A1 | 2 | 0.3601994 | 9.80153 | 79054.638 | 91.32 |
| ^1A1 | 3 | 0.4497959 | 12.23957 | 98718.799 | 33.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2986954 | 8.12792 | 65556.069 | 98.71 |
| ^3A1 | 2 | 0.3370503 | 9.17161 | 73973.991 | 98.94 |
| ^3A1 | 3 | 0.3924608 | 10.67940 | 86135.196 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2317100 | 6.30515 | 50854.461 | 94.04 |
| ^1B1 | 2 | 0.3906697 | 10.63066 | 85742.087 | 91.53 |
| ^1B1 | 3 | 0.5143874 | 13.99719 | 112894.993 | 76.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1302570 | 3.54447 | 28588.116 | 99.38 |
| ^3B1 | 2 | 0.3824887 | 10.40805 | 83946.568 | 98.49 |
| ^3B1 | 3 | 0.4932682 | 13.42251 | 108259.862 | 91.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2317100 | 6.30515 | 50854.461 | 94.04 |
| ^1B2 | 2 | 0.3906697 | 10.63066 | 85742.087 | 91.53 |
| ^1B2 | 3 | 0.5143874 | 13.99719 | 112894.993 | 76.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1302570 | 3.54447 | 28588.116 | 99.38 |
| ^3B2 | 2 | 0.3824887 | 10.40805 | 83946.568 | 98.49 |
| ^3B2 | 3 | 0.4932682 | 13.42251 | 108259.862 | 91.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3838433 | 10.44491 | 84243.857 | 32.24 |
| ^1A2 | 2 | 0.4153929 | 11.30342 | 91168.208 | 89.62 |
| ^1A2 | 3 | 0.4271135 | 11.62235 | 93740.576 | 69.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3737497 | 10.17025 | 82028.574 | 43.81 |
| ^3A2 | 2 | 0.4047042 | 11.01256 | 88822.315 | 96.64 |
| ^3A2 | 3 | 0.4239267 | 11.53563 | 93041.147 | 91.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2776825138
2 ^1A1 -124.2506687257
3 ^1A1 -124.1610722159
1 ^3A1 -124.3121727324
2 ^3A1 -124.2738178559
3 ^3A1 -124.2184073266
1 ^1B1 -124.3791581849
2 ^1B1 -124.2201984668
3 ^1B1 -124.0964807199
1 ^3B1 -124.4806111193
2 ^3B1 -124.2283794491
3 ^3B1 -124.1175999329
1 ^1B2 -124.3791581849
2 ^1B2 -124.2201984668
3 ^1B2 -124.0964807199
1 ^3B2 -124.4806111193
2 ^3B2 -124.2283794491
3 ^3B2 -124.1175999329
1 ^1A2 -124.2270249018
2 ^1A2 -124.1954752363
3 ^1A2 -124.1837546656
1 ^3A2 -124.2371184736
2 ^3A2 -124.2061639151
3 ^3A2 -124.1869415011
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 101453.562 25492.556
Date and time (Linux) : Wed Jan 22 16:47:50 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 hours 11 minutes 1 second
Total wall time used in DALTON: 7 hours 4 minutes 55 seconds
Date and time (Linux) : Wed Jan 22 16:47:50 2020
Host name : nazare086.cluster
Reference in New Issue View Git Blame Copy Permalink