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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 11:23:51 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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 0.13635597 0.34658227 1.15607402
Time used in DERHAM is 0.10 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 4.55 seconds
Total CPU time used in HERMIT: 4.84 seconds
Total wall time used in HERMIT: 1.44 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
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:23:53 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.21 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -117.838834769 9.49D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.898360
@ MULPOP B -1.28; F 1.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.454707998 2.73D+00 -1.62D+00 5 1 1 0
Virial theorem: -V/T = 1.853657
@ MULPOP B -1.17; F 1.17;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.626669197 6.67D-01 -1.72D-01 5 1 1 0
Virial theorem: -V/T = 1.891571
@ MULPOP B -1.51; F 1.51;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.642085600 1.10D-01 -1.54D-02 5 1 1 0
Virial theorem: -V/T = 1.885990
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 5 -119.643237230 2.04D-02 -1.15D-03 5 1 1 0
Virial theorem: -V/T = 1.886153
@ MULPOP B -1.56; F 1.56;
-----------------------------------------------------------------------------
@ 6 -119.643298909 5.74D-03 -6.17D-05 5 1 1 0
Virial theorem: -V/T = 1.886173
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 7 -119.643303754 1.31D-03 -4.84D-06 5 1 1 0
Virial theorem: -V/T = 1.886194
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 8 -119.643304281 2.57D-04 -5.27D-07 5 1 1 0
Virial theorem: -V/T = 1.886189
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 9 -119.643304291 2.88D-05 -1.08D-08 5 1 1 0
Virial theorem: -V/T = 1.886190
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 10 -119.643304291 3.23D-06 -7.67D-11 5 1 1 0
Virial theorem: -V/T = 1.886190
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 11 -119.643304291 6.06D-07 -1.34D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.643304291466 6.06D-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 -26.67490255 -8.22245604 -1.77257287 -0.72151664 -0.34415256
0.08875615 0.17221007 0.36549264 0.37954398 0.42983110
0.58091512 0.68669496 0.96798850 1.03143582 1.16394570
1.16942254 1.36986104 1.40687719 1.87475165 2.15557512
2.18013936 2.34950783 2.40486013 2.90818252 3.02888987
2 B1 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944
0.95861705 1.19288041 1.23201313 1.44008014 1.90862328
2.24498672 2.66769037 3.29580006 3.56239839 3.83623766
3.93102500 4.51986807 4.91197440 5.35294993 5.82191728
6.74188145
3 B2 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944
0.95861705 1.19288041 1.23201313 1.44008014 1.90862328
2.24498672 2.66769037 3.29580006 3.56239839 3.83623766
3.93102500 4.51986807 4.91197440 5.35294993 5.82191728
6.74188145
4 A2 0.37954398 1.03143582 1.16394570 2.18013936 2.40486013
3.42203009 3.61265915 4.33939790 4.96143289 5.72312933
7.96497271 11.86035830 12.59693007 15.49620195 16.27140362
31.47917444
E(LUMO) : 0.08875615 au (symmetry 1)
- E(HOMO) : -0.34415256 au (symmetry 1)
------------------------------------------
gap : 0.43290871 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.601 0.976
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.643304291466
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.643304291466
@ Final gradient norm: 0.000000606025
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.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 0.0085 0.9904 -0.0310 0.0049 -0.0111 0.0514 -0.0931
2 B :s 0.0224 0.0962 0.9689 -1.2345 -0.7423 0.3162 -0.6670
3 B :s -0.0612 0.8333 -0.0693 -1.2643 0.5744 0.5049 -4.2177
4 B :s -0.0157 -0.2539 -0.6178 1.2947 0.0360 -5.5259 7.0461
5 B :s -0.0068 -0.0283 -0.2807 0.4239 -0.2911 -6.0709 5.9950
6 B :pz 0.0204 0.5285 0.8131 -1.9285 0.7541 -0.2372 0.2851
7 B :pz -0.0449 -0.0294 -0.1653 -0.1367 0.0276 -2.2520 -1.7771
8 B :pz -0.0092 -0.2511 -0.4042 0.8088 -0.2201 2.2564 2.9833
9 B :pz -0.0052 -0.1357 -0.2078 0.5069 -0.0961 -0.9341 -1.5813
10 B :dxx -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235
11 B :dyy -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235
12 B :dzz -0.0010 0.0246 0.0165 -0.0649 0.0113 -0.1353 0.0122
13 B :dxx 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604
14 B :dyy 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604
15 B :dzz -0.0026 -0.0900 -0.0034 0.1052 0.0393 0.5430 -1.3958
16 B :dxx 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091
17 B :dyy 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091
18 B :dzz 0.0003 -0.0005 0.0002 -0.0154 0.0455 1.1980 -1.3994
19 B :fxxz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137
20 B :fyyz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137
21 B :fzzz 0.0012 0.0197 0.0079 -0.0161 0.0090 0.0069 -0.0143
22 B :fxxz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309
23 B :fyyz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309
24 B :fzzz -0.0003 -0.0160 0.0014 0.0275 0.0100 -0.3683 -0.3082
25 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462
26 B :g500 -0.0001 -0.0055 -0.0009 0.0034 -0.0059 -0.0843 0.0923
27 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799
28 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462
29 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799
30 B :g500 -0.0001 0.0064 0.0017 -0.0126 0.0006 -0.0240 0.0307
31 F :s 1.0021 -0.0247 -0.0050 -0.0041 -0.0006 -0.0047 -0.0141
32 F :s 0.0187 0.1607 1.0208 -0.2392 0.2037 0.0406 0.0457
33 F :s 0.0009 0.0089 -0.0242 0.0605 0.0231 0.1346 0.3538
34 F :s 0.0510 -0.8897 -0.1870 1.7502 -0.3764 1.7114 1.8110
35 F :s -0.0081 0.4737 -0.0060 -0.9697 -0.1797 3.1818 -3.9201
36 F :pz -0.0354 -0.1886 0.0317 1.1863 0.0411 0.1540 0.0295
37 F :pz 0.0195 -0.0710 -0.0193 0.1657 -0.0404 0.0381 -0.0951
38 F :pz -0.0122 0.7181 0.0844 -1.2882 0.3396 -0.7512 0.4191
39 F :pz 0.0084 0.0005 -0.0057 0.1099 0.1279 -0.4750 1.0632
43 F :dxx -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185
44 F :dyy -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185
45 F :dzz -0.0063 0.0154 0.0168 -0.0237 0.0169 0.0033 0.0507
46 F :dxx 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935
47 F :dyy 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935
48 F :dzz 0.0059 -0.1143 -0.0116 0.2519 -0.0324 0.1845 0.2395
52 F :fxxz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442
53 F :fyyz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442
54 F :fzzz 0.0015 -0.0354 -0.0066 0.0724 -0.0161 0.0309 -0.0209
Orbital 8 9 10 11 12 13 14
1 B :s -0.1118 0.0000 -0.1449 0.1601 0.2995 -0.0682 -0.0000
2 B :s -0.8415 0.0000 -0.5142 0.3794 1.4996 0.3508 0.0000
3 B :s -4.8266 -0.0000 -4.2906 9.8278 0.5525 -6.1542 0.0000
4 B :s -24.0780 0.0000 7.7427 -22.3065 32.9635 -54.0459 -0.0000
5 B :s -3.7650 0.0000 7.9095 -6.6592 1.7749 -5.7840 -0.0000
6 B :pz 0.0658 -0.0000 -0.4807 0.6333 0.3939 0.5404 0.0000
7 B :pz -7.5397 -0.0000 2.2043 3.1309 -5.4058 -14.8607 0.0000
8 B :pz 3.8408 -0.0000 -7.3493 -9.9284 -14.2249 10.6912 0.0000
9 B :pz -0.4823 0.0000 1.0829 1.1926 -0.3751 -0.8447 -0.0000
10 B :dxx 0.0336 -0.1457 0.2800 -0.2714 -0.2174 -0.1611 0.2053
11 B :dyy 0.0336 0.1457 0.2800 -0.2714 -0.2174 -0.1611 -0.2053
12 B :dzz -0.1126 -0.0000 0.1270 -0.1096 -1.6051 -0.0851 0.0000
13 B :dxx 0.3160 0.7614 -2.3572 2.6963 4.2577 1.6186 -2.0790
14 B :dyy 0.3160 -0.7614 -2.3572 2.6963 4.2577 1.6186 2.0790
15 B :dzz -1.3303 0.0000 -1.7165 3.0390 3.6142 -2.3905 -0.0000
16 B :dxx 1.9767 -0.6640 -1.8828 2.3813 -0.8893 3.0308 0.5075
17 B :dyy 1.9767 0.6640 -1.8828 2.3813 -0.8893 3.0308 -0.5075
18 B :dzz 0.5375 -0.0000 -3.0465 1.9230 -3.4827 2.1828 0.0000
19 B :fxxz 0.0539 -0.0097 0.0189 0.0312 0.5055 0.0302 -0.0630
20 B :fyyz 0.0539 0.0097 0.0189 0.0312 0.5055 0.0302 0.0630
21 B :fzzz -0.0096 0.0000 -0.0184 0.0560 0.1751 -0.0380 -0.0000
22 B :fxxz -1.3803 -0.0372 0.6224 0.6488 3.0118 -3.3044 -0.3316
23 B :fyyz -1.3803 0.0372 0.6224 0.6488 3.0118 -3.3044 0.3316
24 B :fzzz -1.5814 0.0000 0.5343 0.7427 2.1910 -3.5670 -0.0000
25 B :g500 -0.0078 -0.0652 0.0991 -0.1073 -0.1294 -0.0768 0.1456
26 B :g500 -0.0156 0.0000 0.1983 -0.2145 -0.2589 -0.1535 -0.0000
27 B :g500 0.0382 -0.0719 0.1486 -0.1878 -0.4749 0.0387 0.0969
28 B :g500 -0.0078 0.0652 0.0991 -0.1073 -0.1294 -0.0768 -0.1456
29 B :g500 0.0382 0.0719 0.1486 -0.1878 -0.4749 0.0387 -0.0969
30 B :g500 0.0349 -0.0000 0.0337 -0.0832 -0.4096 0.1103 0.0000
31 F :s 0.0316 -0.0000 0.0381 0.0464 -0.0446 0.0362 -0.0000
32 F :s 0.0352 -0.0000 0.2878 0.3952 -0.2076 0.3302 -0.0000
33 F :s -0.2248 0.0000 -0.3486 -0.7338 2.5125 -0.2340 -0.0000
34 F :s 1.0944 0.0000 -1.5146 -4.0211 23.4282 0.5083 -0.0000
35 F :s 33.0333 -0.0000 4.5824 13.3174 -66.5649 63.9022 0.0000
36 F :pz 0.1589 -0.0000 0.2854 0.0297 -0.1565 -0.1872 0.0000
37 F :pz -0.1621 0.0000 -0.0216 0.1439 0.5678 -0.3812 -0.0000
38 F :pz -0.4675 -0.0000 0.6130 -0.5787 -5.0999 -0.2918 0.0000
39 F :pz -3.9871 0.0000 1.4803 -1.0248 21.6012 -8.4540 -0.0000
40 F :dxx -0.0109 -0.0015 -0.0112 -0.0204 0.0192 -0.0076 -0.0025
41 F :dyy -0.0109 0.0015 -0.0112 -0.0204 0.0192 -0.0076 0.0025
42 F :dzz -0.0149 -0.0000 -0.0168 -0.0055 0.0185 -0.0201 0.0000
43 F :dxx -0.0207 -0.0031 -0.0256 -0.0505 0.1752 -0.0239 -0.0243
44 F :dyy -0.0207 0.0031 -0.0256 -0.0505 0.1752 -0.0239 0.0243
45 F :dzz -0.0169 0.0000 -0.0124 -0.0678 0.2899 -0.0105 -0.0000
46 F :dxx -0.6175 0.0296 -0.4913 -1.0006 3.8097 -1.0382 0.2470
47 F :dyy -0.6175 -0.0296 -0.4913 -1.0006 3.8097 -1.0382 -0.2470
48 F :dzz -0.6483 0.0000 -0.6131 -0.7846 2.8764 -1.0800 -0.0000
51 F :fzzz 0.0019 0.0000 0.0011 0.0040 0.0118 0.0014 -0.0000
52 F :fxxz -0.0481 -0.0047 0.0130 0.1002 0.4523 -0.1623 -0.0360
53 F :fyyz -0.0481 0.0047 0.0130 0.1002 0.4523 -0.1623 0.0360
54 F :fzzz -0.0107 0.0000 0.0048 0.0554 0.4964 -0.0720 -0.0000
56 F :g500 -0.0061 -0.0000 -0.0079 -0.0173 0.0158 -0.0030 0.0000
57 F :g500 -0.0082 0.0001 -0.0109 -0.0096 0.0240 -0.0090 0.0019
59 F :g500 -0.0082 -0.0001 -0.0109 -0.0096 0.0240 -0.0090 -0.0019
60 F :g500 -0.0088 -0.0000 -0.0059 0.0005 0.0074 -0.0158 -0.0000
Orbital 15
10 B :dxx 0.3963
11 B :dyy -0.3963
13 B :dxx -1.1331
14 B :dyy 1.1331
16 B :dxx 0.2644
17 B :dyy -0.2644
19 B :fxxz 0.1489
20 B :fyyz -0.1489
22 B :fxxz 0.6743
23 B :fyyz -0.6743
25 B :g500 0.1186
27 B :g500 0.2301
28 B :g500 -0.1186
29 B :g500 -0.2301
46 F :dxx -0.7091
47 F :dyy 0.7091
52 F :fxxz 0.0965
53 F :fyyz -0.0965
57 F :g500 -0.0106
59 F :g500 0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604
2 B :px -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605
3 B :px -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113
4 B :px -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900
5 B :dxz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737
6 B :dxz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668
7 B :dxz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918
8 B :fxxx 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
9 B :fxyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
10 B :fxzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198
11 B :fxxx 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
12 B :fxyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
13 B :fxzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601
14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600
17 F :px 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586
18 F :px 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251
19 F :px -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774
20 F :px -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356
21 F :dxz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140
22 F :dxz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637
23 F :dxz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562
26 F :fxzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052
27 F :fxxx 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
28 F :fxyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
29 F :fxzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455
30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255
Orbital 8 9 10 11
1 B :px 0.0000 -0.9874 0.6579 -0.1318
2 B :px 0.0000 7.2911 8.1732 4.9619
3 B :px -0.0000 -0.6266 7.6866 9.4730
4 B :px -0.0000 0.8614 -0.4508 -0.4810
5 B :dxz 0.0000 0.2055 0.0664 0.1599
6 B :dxz -0.0000 5.2320 9.9703 1.2899
7 B :dxz -0.0000 2.2357 1.3578 0.6151
8 B :fxxx -0.0281 -0.0305 -0.2517 -0.2913
9 B :fxyy 0.0843 -0.0305 -0.2517 -0.2913
10 B :fxzz -0.0000 0.2822 0.2870 -0.5004
11 B :fxxx 0.2181 1.0112 -0.4444 -1.0327
12 B :fxyy -0.6543 1.0112 -0.4444 -1.0327
13 B :fxzz -0.0000 2.7407 1.5738 -1.4046
14 B :g500 0.0043 -0.1565 -0.4561 -0.0678
15 B :g500 -0.0130 -0.1565 -0.4561 -0.0678
16 B :g500 0.0000 -0.0121 -0.2807 -0.2180
17 F :px -0.0000 0.0029 -0.5022 -0.4868
18 F :px 0.0000 1.1514 1.4018 -0.4977
19 F :px 0.0000 -8.7993 -13.3559 0.9030
20 F :px 0.0000 -10.1549 -9.0420 -3.8286
21 F :dxz -0.0000 0.0337 0.0446 0.0509
22 F :dxz 0.0000 0.0530 -0.0881 0.0378
23 F :dxz 0.0000 0.7909 0.5270 3.2553
24 F :fxxx 0.0012 0.0138 0.0249 -0.0144
25 F :fxyy -0.0037 0.0138 0.0249 -0.0144
26 F :fxzz -0.0000 0.0033 0.0196 -0.0091
27 F :fxxx 0.0009 0.5025 0.7314 -0.2012
28 F :fxyy -0.0026 0.5025 0.7314 -0.2012
29 F :fxzz -0.0000 0.5011 0.6761 -0.5743
30 F :g500 -0.0024 0.0144 0.0535 0.0084
31 F :g500 0.0073 0.0144 0.0535 0.0084
32 F :g500 -0.0000 0.0147 0.0496 0.0383
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604
2 B :py -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605
3 B :py -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113
4 B :py -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900
5 B :dyz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737
6 B :dyz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668
7 B :dyz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918
8 B :fxxy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
9 B :fyyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
10 B :fyzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198
11 B :fxxy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
12 B :fyyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
13 B :fyzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601
14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600
17 F :py 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586
18 F :py 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251
19 F :py -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774
20 F :py -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356
21 F :dyz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140
22 F :dyz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637
23 F :dyz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562
26 F :fyzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052
27 F :fxxy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
28 F :fyyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
29 F :fyzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455
30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255
Orbital 8 9 10 11
1 B :py -0.0000 -0.9874 0.6579 -0.1318
2 B :py -0.0000 7.2911 8.1732 4.9619
3 B :py -0.0000 -0.6266 7.6866 9.4730
4 B :py 0.0000 0.8614 -0.4508 -0.4810
5 B :dyz 0.0000 0.2055 0.0664 0.1599
6 B :dyz -0.0000 5.2320 9.9703 1.2899
7 B :dyz -0.0000 2.2357 1.3578 0.6151
8 B :fxxy 0.0843 -0.0305 -0.2517 -0.2913
9 B :fyyy -0.0281 -0.0305 -0.2517 -0.2913
10 B :fyzz -0.0000 0.2822 0.2870 -0.5004
11 B :fxxy -0.6543 1.0112 -0.4444 -1.0327
12 B :fyyy 0.2181 1.0112 -0.4444 -1.0327
13 B :fyzz -0.0000 2.7407 1.5738 -1.4046
14 B :g500 -0.0130 -0.1565 -0.4561 -0.0678
15 B :g500 0.0043 -0.1565 -0.4561 -0.0678
16 B :g500 0.0000 -0.0121 -0.2807 -0.2180
17 F :py 0.0000 0.0029 -0.5022 -0.4868
18 F :py -0.0000 1.1514 1.4018 -0.4977
19 F :py 0.0000 -8.7993 -13.3559 0.9030
20 F :py 0.0000 -10.1549 -9.0420 -3.8286
21 F :dyz 0.0000 0.0337 0.0446 0.0509
22 F :dyz 0.0000 0.0530 -0.0881 0.0378
23 F :dyz -0.0000 0.7909 0.5270 3.2553
24 F :fxxy -0.0037 0.0138 0.0249 -0.0144
25 F :fyyy 0.0012 0.0138 0.0249 -0.0144
26 F :fyzz -0.0000 0.0033 0.0196 -0.0091
27 F :fxxy -0.0026 0.5025 0.7314 -0.2012
28 F :fyyy 0.0009 0.5025 0.7314 -0.2012
29 F :fyzz -0.0000 0.5011 0.6761 -0.5743
30 F :g500 0.0073 0.0144 0.0535 0.0084
31 F :g500 -0.0024 0.0144 0.0535 0.0084
32 F :g500 -0.0000 0.0147 0.0496 0.0383
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2913 -0.4105 0.7927 0.2240 -2.2306 -0.0000 -0.5482
2 B :dxy -1.5227 4.1581 -2.2663 4.6176 5.2093 0.0000 0.3948
3 B :dxy 1.3279 -1.0150 0.5288 -0.5368 -0.6856 -0.0000 -0.0605
4 B :fxyz 0.0193 0.1260 0.2978 0.8282 -0.8084 -0.0000 -0.0268
5 B :fxyz 0.0743 0.6631 1.3487 1.1446 -0.8114 -0.0000 -0.7135
6 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 -0.2900 -0.0278
7 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 0.2900 -0.0278
8 B :g500 0.1437 -0.1938 0.4602 0.0753 -0.9808 -0.0000 -1.0151
9 F :dxy 0.0031 0.0050 -0.0130 -0.0635 0.0215 0.0000 0.0454
10 F :dxy 0.0062 0.0486 0.0166 -0.0182 -0.0601 -0.0000 -0.0739
11 F :dxy -0.0593 -0.4940 -1.4181 -3.6151 2.8953 0.0000 1.6042
12 F :fxyz -0.0013 -0.0078 -0.0077 -0.0152 0.0244 -0.0000 -0.0074
13 F :fxyz 0.0095 0.0719 0.1929 0.4968 -0.4064 -0.0000 -0.0801
14 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 0.0063 0.0414
15 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 -0.0063 0.0414
16 F :g500 -0.0003 -0.0037 -0.0212 -0.0619 0.0472 0.0000 0.0297
Orbital 8 9 10
1 B :dxy 1.8004 -0.4679 1.3215
2 B :dxy 2.7178 5.0946 0.6516
3 B :dxy -0.1823 -0.4960 -0.0208
4 B :fxyz 2.6645 -0.9662 0.2239
5 B :fxyz 0.9719 -0.2276 0.3702
6 B :g500 -0.1076 -0.7101 0.0595
7 B :g500 -0.1076 -0.7101 0.0595
8 B :g500 0.9530 -1.0003 -0.2283
9 F :dxy -0.0544 0.0616 0.0931
10 F :dxy 0.3946 -0.0399 0.0380
11 F :dxy -5.1694 1.5272 -1.8250
12 F :fxyz -0.0319 0.0014 -0.0973
13 F :fxyz 0.9992 -0.4667 1.7237
14 F :g500 -0.0746 0.0384 0.0573
15 F :g500 -0.0746 0.0384 0.0573
16 F :g500 -0.1464 0.0560 0.0152
Total CPU time used in SIRIUS : 2.71 seconds
Total wall time used in SIRIUS : 1.00 seconds
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6749
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2225
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -119.9767606580172270
Iter. 1: Coupled cluster CC2 energy : -119.9767506017155370
Iter. 2: Coupled cluster CC2 energy : -119.9782640480281231
Iter. 3: Coupled cluster CC2 energy : -119.9784418015782990
Iter. 4: Coupled cluster CC2 energy : -119.9783921447684634
Iter. 5: Coupled cluster CC2 energy : -119.9783853457120273
Iter. 6: Coupled cluster CC2 energy : -119.9783908995290318
Iter. 7: Coupled cluster CC2 energy : -119.9783912140022863
Iter. 8: Coupled cluster CC2 energy : -119.9783908493363782
Iter. 9: Coupled cluster CC2 energy : -119.9783908798329151
Iter. 10: Coupled cluster CC2 energy : -119.9783908742016223
CC2 energy converged to within 0.10D-07 is -119.978390874202
Final 2-norm of the CC vector function: 6.35500930D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total MP2 energy: -119.9767606580
Total CC2 energy: -119.9783908742
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468204515 6.7163261361
2 0.3315440138 9.0217715419
3 0.4636033578 12.6152890911
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.731570422720878
@@ 1 2 -119.646846860407038
@@ 1 3 -119.514787516367576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5838 %
Double Excitation Contribution : 2.4162 %
||T1||/||T2|| : 6.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.971529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.039919 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062017 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.057078 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.053953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7026 %
Double Excitation Contribution : 2.2974 %
||T1||/||T2|| : 6.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.977542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052877 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.086275 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.033461 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.040600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6586 %
Double Excitation Contribution : 5.3414 %
||T1||/||T2|| : 4.2097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.934443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057979 |
| 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.068077 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.067693 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.058835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308027683 6.2804628046
2 0.2973766329 8.0920298135
3 0.4441325209 12.0854606669
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.747588105914090
@@ 1 2 -119.681014241280351
@@ 1 3 -119.534258353281416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4785 %
Double Excitation Contribution (+/-): 0.0960 % / 0.4254 %
||T1||/||T2|| : 13.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028964 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024126 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.015714 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5691 %
Double Excitation Contribution (+/-): 0.0694 % / 0.3615 %
||T1||/||T2|| : 15.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027935 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017374 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8298 %
Double Excitation Contribution (+/-): 0.3772 % / 0.7930 %
||T1||/||T2|| : 9.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | 0.751595 |
| 1 1 | 3 3 | 113 | | 0.598803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.024526 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.024844 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.022851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021635
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605641349 7.0903107872
2 0.4580589440 12.4644179153
3 0.4900675074 13.3354152316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.717826739262819
@@ 2 2 -119.520331930226078
@@ 2 3 -119.488323366839538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8108 %
Double Excitation Contribution : 3.1892 %
||T1||/||T2|| : 5.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.974282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079891 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080857 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.062744 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5354 %
Double Excitation Contribution : 2.4646 %
||T1||/||T2|| : 6.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.972248 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.063208 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.048789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6390 %
Double Excitation Contribution : 5.3610 %
||T1||/||T2|| : 4.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.921961 |
| 2 1 | 3 2 | 34 | | 0.250545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.053435 |
| 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.055816 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.070089 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064497 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.046727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302002943 6.2640686544
2 0.3969348480 10.8011466560
3 0.4873128959 13.2604584406
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.748190579865025
@@ 2 2 -119.581456026173242
@@ 2 3 -119.491077978309065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5708 %
Double Excitation Contribution (+/-): 0.0707 % / 0.3585 %
||T1||/||T2|| : 15.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938796 |
| 2 1 | 2 3 | 64 | | -0.235584 |
| 2 1 | 3 3 | 65 | | -0.232607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018545 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026566 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016036 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.015042 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.0794 % / 0.3923 %
||T1||/||T2|| : 14.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.282551 |
| 2 1 | 2 3 | 64 | | 0.901559 |
| 2 1 | 3 3 | 65 | | 0.217121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014534 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.021847 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.021221 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1644 %
Double Excitation Contribution (+/-): 0.5345 % / 1.3011 %
||T1||/||T2|| : 7.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.924937 |
| 2 1 | 3 2 | 34 | | 0.268481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.027261 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027226 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.034806 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027097
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605641349 7.0903107872
2 0.4580589440 12.4644179153
3 0.4900675074 13.3354152316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.717826739262776
@@ 3 2 -119.520331930226121
@@ 3 3 -119.488323366839509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8108 %
Double Excitation Contribution : 3.1892 %
||T1||/||T2|| : 5.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.974282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079891 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080857 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.062744 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5354 %
Double Excitation Contribution : 2.4646 %
||T1||/||T2|| : 6.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.972248 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.063208 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.048789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6390 %
Double Excitation Contribution : 5.3610 %
||T1||/||T2|| : 4.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.921961 |
| 3 1 | 3 2 | 34 | | 0.250545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.053435 |
| 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.055816 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.046727 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.070089 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302002943 6.2640686544
2 0.3969348480 10.8011466560
3 0.4873128959 13.2604584406
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.748190579865025
@@ 3 2 -119.581456026173115
@@ 3 3 -119.491077978309022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5708 %
Double Excitation Contribution (+/-): 0.0707 % / 0.3585 %
||T1||/||T2|| : 15.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938796 |
| 3 1 | 2 3 | 64 | | -0.235584 |
| 3 1 | 3 3 | 65 | | -0.232607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018545 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026566 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016036 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.015042 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.0794 % / 0.3923 %
||T1||/||T2|| : 14.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.282551 |
| 3 1 | 2 3 | 64 | | 0.901559 |
| 3 1 | 3 3 | 65 | | 0.217121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014534 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.021847 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.021221 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1644 %
Double Excitation Contribution (+/-): 0.5345 % / 1.3011 %
||T1||/||T2|| : 7.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.924937 |
| 3 1 | 3 2 | 34 | | 0.268481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.027261 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027226 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.034806 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027097
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4663343792 12.6896039639
2 0.7087927490 19.2872318190
3 0.9141455326 24.8751653117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.512056494960234
@@ 4 2 -119.269598125174568
@@ 4 3 -119.064245341589015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5487 %
Double Excitation Contribution : 3.4513 %
||T1||/||T2|| : 5.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979304 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.067891 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.061766 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.055563 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.062239 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.038774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6393 %
Double Excitation Contribution : 5.3607 %
||T1||/||T2|| : 4.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.060826 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.060716 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.050727 |
| 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | 0.055318 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.047310 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.047310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0493 %
Double Excitation Contribution : 98.9507 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.037233 |
| 3 2 | 1 1 | 49 | | -0.037233 |
| 4 1 | 1 3 | 33 | | -0.061951 |
| 4 1 | 2 3 | 34 | | -0.061322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.994435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.020487
Printed all double excitations greater than 0.198948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4535698839 12.3422643772
2 0.7095414498 19.3076050039
3 0.9125791442 24.8325417152
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.524820990289470
@@ 4 2 -119.268849424383703
@@ 4 3 -119.065811729988241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5404 %
Double Excitation Contribution (+/-): 0.0747 % / 0.3849 %
||T1||/||T2|| : 14.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.991150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021034 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.025042 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018324 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.013885 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0875 %
Double Excitation Contribution (+/-): 0.5556 % / 1.3570 %
||T1||/||T2|| : 7.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.979899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.030985 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.030893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0744 %
Double Excitation Contribution (+/-): 0.0064 % / 98.9192 %
||T1||/||T2|| : 0.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.072327 |
| 3 2 | 1 1 | 49 | | 0.072327 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.994516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.020731
Printed all double excitations greater than 0.198923
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -119.9783908742016223
Iter. 1: Coupled cluster CCSD energy : -119.9816078603911933
Iter. 2: Coupled cluster CCSD energy : -119.9854248269708847
Iter. 3: Coupled cluster CCSD energy : -119.9853892524123467
Iter. 4: Coupled cluster CCSD energy : -119.9852770849049222
Iter. 5: Coupled cluster CCSD energy : -119.9852779004656469
Iter. 6: Coupled cluster CCSD energy : -119.9852780287232008
Iter. 7: Coupled cluster CCSD energy : -119.9852772784923616
Iter. 8: Coupled cluster CCSD energy : -119.9852771675638792
Iter. 9: Coupled cluster CCSD energy : -119.9852772005372969
Iter. 10: Coupled cluster CCSD energy : -119.9852771899082029
Iter. 11: Coupled cluster CCSD energy : -119.9852771885553580
CCSD energy converged to within 0.10D-07 is -119.985277188555
Final 2-norm of the CC vector function: 3.70339886D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total RSTAR energy: -119.9783908742
Total CCSD energy: -119.9852771886
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468771287 6.7178684012
2 0.3291129715 8.9556195163
3 0.4755575567 12.9405793905
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.738400059873072
@@ 1 2 -119.656164217044420
@@ 1 3 -119.509719631810952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4863 %
Double Excitation Contribution : 3.5137 %
||T1||/||T2|| : 5.2402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.966580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.070473 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076108 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071666 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.044658 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043736 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.047451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1024 %
Double Excitation Contribution : 3.8976 %
||T1||/||T2|| : 4.9656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.969737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074522 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.107579 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.053375 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073636 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.040442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8401 %
Double Excitation Contribution : 5.1599 %
||T1||/||T2|| : 4.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.889469 |
| 1 1 | 5 2 | 60 | | -0.198368 |
| 1 1 | 3 3 | 113 | | 0.302009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.059399 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.066210 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.063584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194772
Printed all double excitations greater than 0.045431
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2316286752 6.3029368745
2 0.2976082933 8.0983336136
3 0.4480537148 12.1921617793
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.753648513368773
@@ 1 2 -119.687668895235049
@@ 1 3 -119.537223473784721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2916 %
Double Excitation Contribution (+/-): 0.0875 % / 0.6209 %
||T1||/||T2|| : 11.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036223 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027692 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022080 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3418 %
Double Excitation Contribution (+/-): 0.0630 % / 0.5952 %
||T1||/||T2|| : 12.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037255 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025001 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.018508 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030192 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.018751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0321 %
Double Excitation Contribution (+/-): 0.2269 % / 0.7411 %
||T1||/||T2|| : 10.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | 0.537940 |
| 1 1 | 3 3 | 113 | | 0.799895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.020190 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025804 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029751 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.019808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588738257 7.0443151319
2 0.4560529340 12.4098316082
3 0.5004119819 13.6169027037
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.726403362896534
@@ 2 2 -119.529224254517388
@@ 2 3 -119.484865206620469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1843 %
Double Excitation Contribution : 4.8157 %
||T1||/||T2|| : 4.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.965489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093663 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.102525 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.074758 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.049586 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063253 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.053646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9842 %
Double Excitation Contribution : 4.0158 %
||T1||/||T2|| : 4.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.967291 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.094914 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.070815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6093 %
Double Excitation Contribution : 5.3907 %
||T1||/||T2|| : 4.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.909742 |
| 2 1 | 3 2 | 34 | | 0.272363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.047689 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.072975 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.073472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194535
Printed all double excitations greater than 0.046436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301063150 6.2615113460
2 0.3965569526 10.7908635996
3 0.4954863411 13.4828691977
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.755170873576589
@@ 2 2 -119.588720235909420
@@ 2 3 -119.489790847484628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3217 %
Double Excitation Contribution (+/-): 0.0649 % / 0.6135 %
||T1||/||T2|| : 12.1003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.938281 |
| 2 1 | 2 3 | 64 | | -0.232813 |
| 2 1 | 3 3 | 65 | | -0.232771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026324 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036521 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022100 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018760 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.022897 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.0728 % / 0.6913 %
||T1||/||T2|| : 11.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.278081 |
| 2 1 | 2 3 | 64 | | 0.902984 |
| 2 1 | 3 3 | 65 | | 0.213458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035231 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031264 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.023878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1550 %
Double Excitation Contribution (+/-): 0.4316 % / 1.4134 %
||T1||/||T2|| : 7.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.873063 |
| 2 1 | 3 2 | 34 | | 0.279887 |
| 2 1 | 3 3 | 65 | | 0.345024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027461 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.027335 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.032409 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035334 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.035388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588738257 7.0443151319
2 0.4560529340 12.4098316082
3 0.5004119819 13.6169027037
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.726403362896605
@@ 3 2 -119.529224254517217
@@ 3 3 -119.484865206620498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1843 %
Double Excitation Contribution : 4.8157 %
||T1||/||T2|| : 4.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.965489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093663 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.102525 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.074758 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.049586 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063253 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.053646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9842 %
Double Excitation Contribution : 4.0158 %
||T1||/||T2|| : 4.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.967291 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.094914 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.070815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6093 %
Double Excitation Contribution : 5.3907 %
||T1||/||T2|| : 4.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.909742 |
| 3 1 | 3 2 | 34 | | 0.272363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.047689 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.072975 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.073472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194535
Printed all double excitations greater than 0.046436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301063150 6.2615113460
2 0.3965569526 10.7908635996
3 0.4954863411 13.4828691977
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.755170873576645
@@ 3 2 -119.588720235909364
@@ 3 3 -119.489790847484926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3217 %
Double Excitation Contribution (+/-): 0.0649 % / 0.6135 %
||T1||/||T2|| : 12.1003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.938281 |
| 3 1 | 2 3 | 64 | | -0.232813 |
| 3 1 | 3 3 | 65 | | -0.232771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026324 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036521 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022100 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018760 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.022897 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.0728 % / 0.6913 %
||T1||/||T2|| : 11.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.278081 |
| 3 1 | 2 3 | 64 | | 0.902984 |
| 3 1 | 3 3 | 65 | | 0.213458 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035231 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031264 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.023878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1550 %
Double Excitation Contribution (+/-): 0.4316 % / 1.4134 %
||T1||/||T2|| : 7.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.873063 |
| 3 1 | 3 2 | 34 | | 0.279887 |
| 3 1 | 3 3 | 65 | | 0.345024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027461 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.027335 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.032409 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035334 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.035388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027166
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4603739955 12.5274136731
2 0.6912446967 18.8097250255
3 0.7170191143 19.5110826062
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.524903193008953
@@ 4 2 -119.294032491838806
@@ 4 3 -119.268258074215495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9244 %
Double Excitation Contribution : 7.0756 %
||T1||/||T2|| : 3.6240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.960425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.103278 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069555 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.063927 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069555 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.063927 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075997 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.076967 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.070253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.192795
Printed all double excitations greater than 0.053200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3917 %
Double Excitation Contribution : 93.6083 %
||T1||/||T2|| : 0.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.197165 |
| 4 1 | 1 3 | 33 | | -0.138184 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.734906 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.286777 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.254591 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.286777 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.254591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.050564
Printed all double excitations greater than 0.193503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7905 %
Double Excitation Contribution : 9.2095 %
||T1||/||T2|| : 3.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.940913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.146095 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.073466 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.073466 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.067687 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.069075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190568
Printed all double excitations greater than 0.060694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4516497661 12.2900153146
2 0.6714187094 18.2702324660
3 0.7155242339 19.4704048415
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.533627422422612
@@ 4 2 -119.313858479202651
@@ 4 3 -119.269752954606716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.0712 % / 0.7703 %
||T1||/||T2|| : 10.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.989451 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.033022 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038527 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.027478 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.019663 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.022519 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.023585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2527 %
Double Excitation Contribution (+/-): 0.1789 % / 98.5685 %
||T1||/||T2|| : 0.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.073785 |
| 3 2 | 1 1 | 49 | | 0.073785 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.749811 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.321311 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.272388 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.321311 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.272388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.022385
Printed all double excitations greater than 0.198743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7866 %
Double Excitation Contribution (+/-): 0.5051 % / 1.7083 %
||T1||/||T2|| : 6.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.977000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.035160 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.036060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029755
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -119.9852771885553580
Iter. 1: Coupled cluster CC3 energy : -119.9930954953398583
Iter. 2: Coupled cluster CC3 energy : -119.9931562801191518
Iter. 3: Coupled cluster CC3 energy : -119.9933182055614651
Iter. 4: Coupled cluster CC3 energy : -119.9933451984775417
Iter. 5: Coupled cluster CC3 energy : -119.9933393718352193
Iter. 6: Coupled cluster CC3 energy : -119.9933386575338687
Iter. 7: Coupled cluster CC3 energy : -119.9933392959881360
Iter. 8: Coupled cluster CC3 energy : -119.9933392586395513
Iter. 9: Coupled cluster CC3 energy : -119.9933392579069675
CC3 energy converged to within 0.10D-07 is -119.993339257907
Final 2-norm of the CC vector function: 6.44585447D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total RSTAR energy: -119.9852771886
Total CC3 energy: -119.9933392579
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.475558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464861048 6.7072280992
2 0.3282934875 8.9333202215
3 0.4690707608 12.7640646936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.746853153140634
@@ 1 2 -119.665045770426218
@@ 1 3 -119.524268497114946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7641 %
Double Excitation Contribution : 4.2359 %
||T1||/||T2|| : 4.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.962859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.047611 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078659 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082724 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077432 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049376 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044971 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6172 %
Double Excitation Contribution : 4.3828 %
||T1||/||T2|| : 4.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079464 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114388 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055306 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.077062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3961 %
Double Excitation Contribution : 7.6039 %
||T1||/||T2|| : 3.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.906181 |
| 1 1 | 5 2 | 60 | | -0.196924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057772 |
| 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.076468 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.101405 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.083466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192246
Printed all double excitations greater than 0.055150
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= 0.469071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246484 6.707173
2 0.328291 8.933261
3 0.469083 12.764399
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.524256200709047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7641 %
Double Excitation Contribution : 4.2359 %
||T1||/||T2|| : 4.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.962857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.047610 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078658 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082723 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077432 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049376 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044971 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6172 %
Double Excitation Contribution : 4.3828 %
||T1||/||T2|| : 4.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079465 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114388 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055306 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.077061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4021 %
Double Excitation Contribution : 7.5979 %
||T1||/||T2|| : 3.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.906219 |
| 1 1 | 5 2 | 60 | | -0.196927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057724 |
| 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.076432 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.101333 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.083430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055129
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= 0.328291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246493 6.707410
2 0.328291 8.933255
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.665048169711980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046917 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078171 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082310 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077105 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049163 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044920 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6412 %
Double Excitation Contribution : 4.3588 %
||T1||/||T2|| : 4.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079208 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114013 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055243 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.076960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246498 6.707547
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.746841438272426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8254 %
Double Excitation Contribution : 4.1746 %
||T1||/||T2|| : 4.7911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046561 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077928 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082099 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076939 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049049 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044890 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040864
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.448054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321079606 6.3159788932
2 0.2985123411 8.1229340059
3 0.4465019745 12.1499367787
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.761231297340956
@@ 1 2 -119.694826916778851
@@ 1 3 -119.546837283403306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1473 %
Double Excitation Contribution (+/-): 0.1110 % / 0.7417 %
||T1||/||T2|| : 10.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040221 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030204 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023293 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6852 %
||T1||/||T2|| : 11.3632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040722 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026523 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019942 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031174 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4754 %
Double Excitation Contribution (+/-): 0.4559 % / 1.0688 %
||T1||/||T2|| : 8.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | 0.651915 |
| 1 1 | 3 3 | 113 | | 0.702099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.034911 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.033527 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (+) 6726 | 0.026442 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.029081 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024695
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= 0.446502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232107 6.315941
2 0.298511 8.122900
3 0.446499 12.149846
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.546840607143864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1473 %
Double Excitation Contribution (+/-): 0.1110 % / 0.7417 %
||T1||/||T2|| : 10.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040221 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030205 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023293 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6852 %
||T1||/||T2|| : 11.3632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040722 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026522 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019942 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031174 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4754 %
Double Excitation Contribution (+/-): 0.4559 % / 1.0688 %
||T1||/||T2|| : 8.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | 0.651914 |
| 1 1 | 3 3 | 113 | | 0.702099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.034911 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.033527 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (+) 6726 | 0.026442 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.029081 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024695
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= 0.298511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232079 6.315178
2 0.298459 8.121492
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.694879910113627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1550 %
Double Excitation Contribution (+/-): 0.1098 % / 0.7352 %
||T1||/||T2|| : 10.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039979 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030057 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023239 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2374 %
Double Excitation Contribution (+/-): 0.0820 % / 0.6806 %
||T1||/||T2|| : 11.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040511 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026444 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019883 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031135 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017466
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232067 6.314865
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.761272248670608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.1093 % / 0.7329 %
||T1||/||T2|| : 10.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039899 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030005 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023219 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018354
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.500412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2585325606 7.0350288361
2 0.4553892985 12.3917731679
3 0.4940209218 13.4429931102
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.734806697348517
@@ 2 2 -119.537949959360162
@@ 2 3 -119.499318336129789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4112 %
Double Excitation Contribution : 5.5888 %
||T1||/||T2|| : 4.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3419 %
Double Excitation Contribution : 4.6581 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963794 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102274 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2760 %
Double Excitation Contribution : 7.7240 %
||T1||/||T2|| : 3.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.903759 |
| 2 1 | 3 2 | 34 | | 0.266278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060434 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105483 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192121
Printed all double excitations greater than 0.055584
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= 0.494021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258531 7.034988
2 0.455389 12.391766
3 0.494032 13.443307
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.499306795618139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4113 %
Double Excitation Contribution : 5.5887 %
||T1||/||T2|| : 4.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3419 %
Double Excitation Contribution : 4.6581 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963792 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102274 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2817 %
Double Excitation Contribution : 7.7183 %
||T1||/||T2|| : 3.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.903794 |
| 2 1 | 3 2 | 34 | | 0.266268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060402 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105411 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055564
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= 0.455389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258529 7.034943
2 0.455393 12.391867
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.537946524413286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4239 %
Double Excitation Contribution : 5.5761 %
||T1||/||T2|| : 4.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103643 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109958 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079695 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053011 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065249 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3523 %
Double Excitation Contribution : 4.6477 %
||T1||/||T2|| : 4.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963843 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102156 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043117
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258515 7.034549
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.734824332536022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4773 %
Double Excitation Contribution : 5.5227 %
||T1||/||T2|| : 4.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.102926 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109394 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079340 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052822 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065166 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.495486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308687689 6.2822587716
2 0.3969022027 10.8002583305
3 0.4897898329 13.3278593244
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.762470489045640
@@ 2 2 -119.596437055241609
@@ 2 3 -119.503549425036823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2022 %
Double Excitation Contribution (+/-): 0.0840 % / 0.7138 %
||T1||/||T2|| : 11.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937769 |
| 2 1 | 2 3 | 64 | | -0.231595 |
| 2 1 | 3 3 | 65 | | -0.233497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028830 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039368 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8230 %
||T1||/||T2|| : 10.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.276587 |
| 2 1 | 2 3 | 64 | | 0.902255 |
| 2 1 | 3 3 | 65 | | 0.213365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019591 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039555 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033324 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1833 %
Double Excitation Contribution (+/-): 0.7131 % / 2.1036 %
||T1||/||T2|| : 5.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.898387 |
| 2 1 | 3 2 | 34 | | 0.282424 |
| 2 1 | 3 3 | 65 | | 0.260335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042083 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036361 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040734 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052640 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033566
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= 0.489790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230864 6.282132
2 0.396899 10.800162
3 0.489801 13.328168
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.503538090115214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2022 %
Double Excitation Contribution (+/-): 0.0840 % / 0.7138 %
||T1||/||T2|| : 11.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937772 |
| 2 1 | 2 3 | 64 | | -0.231586 |
| 2 1 | 3 3 | 65 | | -0.233494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028831 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039369 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8230 %
||T1||/||T2|| : 10.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.276570 |
| 2 1 | 2 3 | 64 | | 0.902259 |
| 2 1 | 3 3 | 65 | | 0.213371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019590 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039555 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033324 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1852 %
Double Excitation Contribution (+/-): 0.7126 % / 2.1022 %
||T1||/||T2|| : 5.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.898406 |
| 2 1 | 3 2 | 34 | | 0.282409 |
| 2 1 | 3 3 | 65 | | 0.260320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042055 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036346 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040729 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052609 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
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= 0.396899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230839 6.281440
2 0.396896 10.800076
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.596443755269448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2066 %
Double Excitation Contribution (+/-): 0.0832 % / 0.7102 %
||T1||/||T2|| : 11.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937817 |
| 2 1 | 2 3 | 64 | | -0.231580 |
| 2 1 | 3 3 | 65 | | -0.233420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028734 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039257 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023604 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019808 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023721 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0880 %
Double Excitation Contribution (+/-): 0.0936 % / 0.8184 %
||T1||/||T2|| : 10.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.276517 |
| 2 1 | 2 3 | 64 | | 0.902320 |
| 2 1 | 3 3 | 65 | | 0.213370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019462 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039427 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033254 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019100
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230796 6.280283
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.762543079648353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.0820 % / 0.7046 %
||T1||/||T2|| : 11.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.937901 |
| 2 1 | 2 3 | 64 | | -0.231529 |
| 2 1 | 3 3 | 65 | | -0.233289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028588 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039083 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023512 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019763 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023687 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.500412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2585325606 7.0350288361
2 0.4553892985 12.3917731679
3 0.4940209218 13.4429931102
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.734806697348489
@@ 3 2 -119.537949959360546
@@ 3 3 -119.499318336129832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4112 %
Double Excitation Contribution : 5.5888 %
||T1||/||T2|| : 4.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3419 %
Double Excitation Contribution : 4.6581 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963794 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102274 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2760 %
Double Excitation Contribution : 7.7240 %
||T1||/||T2|| : 3.4564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.903759 |
| 3 1 | 3 2 | 34 | | 0.266278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060434 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105483 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192121
Printed all double excitations greater than 0.055584
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= 0.494021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258531 7.034988
2 0.455389 12.391766
3 0.494032 13.443307
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.499306795618168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4113 %
Double Excitation Contribution : 5.5887 %
||T1||/||T2|| : 4.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194331
Printed all double excitations greater than 0.047281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3419 %
Double Excitation Contribution : 4.6581 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963792 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102274 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2817 %
Double Excitation Contribution : 7.7183 %
||T1||/||T2|| : 3.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.903794 |
| 3 1 | 3 2 | 34 | | 0.266268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060402 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105411 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055564
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= 0.455389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258529 7.034943
2 0.455393 12.391867
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.537946524413684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4239 %
Double Excitation Contribution : 5.5761 %
||T1||/||T2|| : 4.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103643 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109958 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079695 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053011 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065249 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3523 %
Double Excitation Contribution : 4.6477 %
||T1||/||T2|| : 4.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963843 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102156 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043117
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258515 7.034549
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.734824332535993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4773 %
Double Excitation Contribution : 5.5227 %
||T1||/||T2|| : 4.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.102926 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109394 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079340 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052822 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065166 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.495486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308687689 6.2822587716
2 0.3969022027 10.8002583305
3 0.4897898329 13.3278593244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.762470489045640
@@ 3 2 -119.596437055241523
@@ 3 3 -119.503549425037036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2022 %
Double Excitation Contribution (+/-): 0.0840 % / 0.7138 %
||T1||/||T2|| : 11.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937769 |
| 3 1 | 2 3 | 64 | | -0.231595 |
| 3 1 | 3 3 | 65 | | -0.233497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028830 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039368 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8230 %
||T1||/||T2|| : 10.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.276587 |
| 3 1 | 2 3 | 64 | | 0.902255 |
| 3 1 | 3 3 | 65 | | 0.213365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019591 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039555 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033324 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1833 %
Double Excitation Contribution (+/-): 0.7131 % / 2.1036 %
||T1||/||T2|| : 5.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.898387 |
| 3 1 | 3 2 | 34 | | 0.282424 |
| 3 1 | 3 3 | 65 | | 0.260335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042083 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036361 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040734 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052640 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033566
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= 0.489790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230864 6.282132
2 0.396899 10.800162
3 0.489801 13.328168
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.503538090115569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2022 %
Double Excitation Contribution (+/-): 0.0840 % / 0.7138 %
||T1||/||T2|| : 11.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937772 |
| 3 1 | 2 3 | 64 | | -0.231586 |
| 3 1 | 3 3 | 65 | | -0.233494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028831 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039369 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8230 %
||T1||/||T2|| : 10.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.276570 |
| 3 1 | 2 3 | 64 | | 0.902259 |
| 3 1 | 3 3 | 65 | | 0.213371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019590 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039555 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033324 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1852 %
Double Excitation Contribution (+/-): 0.7126 % / 2.1022 %
||T1||/||T2|| : 5.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.898406 |
| 3 1 | 3 2 | 34 | | 0.282409 |
| 3 1 | 3 3 | 65 | | 0.260320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042055 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036346 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040729 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052609 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
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= 0.396899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230839 6.281440
2 0.396896 10.800076
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.596443755269348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2066 %
Double Excitation Contribution (+/-): 0.0832 % / 0.7102 %
||T1||/||T2|| : 11.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937817 |
| 3 1 | 2 3 | 64 | | -0.231580 |
| 3 1 | 3 3 | 65 | | -0.233420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028734 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039257 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023604 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019808 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023721 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0880 %
Double Excitation Contribution (+/-): 0.0936 % / 0.8184 %
||T1||/||T2|| : 10.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.276517 |
| 3 1 | 2 3 | 64 | | 0.902320 |
| 3 1 | 3 3 | 65 | | 0.213370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019462 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039427 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033254 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019100
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230796 6.280283
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.762543079648353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.0820 % / 0.7046 %
||T1||/||T2|| : 11.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.937901 |
| 3 1 | 2 3 | 64 | | -0.231529 |
| 3 1 | 3 3 | 65 | | -0.233289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028588 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039083 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023512 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019763 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023687 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.717019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4585767852 12.4785090916
2 0.6388781079 17.3847576568
3 0.7087222907 19.2853145515
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.534762472715244
@@ 4 2 -119.354461150030716
@@ 4 3 -119.284616967164879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7034 %
Double Excitation Contribution : 9.2966 %
||T1||/||T2|| : 3.1236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.136330 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082970 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078849 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082970 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078849 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080053 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079771 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190477
Printed all double excitations greater than 0.060981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1220 %
Double Excitation Contribution : 95.8780 %
||T1||/||T2|| : 0.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.089595 |
| 4 1 | 1 3 | 33 | | -0.172334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.762352 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.248878 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258127 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.248878 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.040605
Printed all double excitations greater than 0.195835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1600 %
Double Excitation Contribution : 10.8400 %
||T1||/||T2|| : 2.8679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.932982 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095957 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.097934 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.086379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.188849
Printed all double excitations greater than 0.065848
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= 0.708722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458580 12.478608
2 0.639047 17.389353
3 0.708743 19.285874
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.284596395921170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7090 %
Double Excitation Contribution : 9.2910 %
||T1||/||T2|| : 3.1246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.136193 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082935 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078809 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082935 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078809 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080082 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079786 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190483
Printed all double excitations greater than 0.060962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1200 %
Double Excitation Contribution : 95.8800 %
||T1||/||T2|| : 0.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.089677 |
| 4 1 | 1 3 | 33 | | -0.172217 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.762274 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.249044 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258210 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.249044 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.040596
Printed all double excitations greater than 0.195837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1744 %
Double Excitation Contribution : 10.8256 %
||T1||/||T2|| : 2.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.933060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095953 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.097817 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.086322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.188864
Printed all double excitations greater than 0.065804
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= 0.639047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458618 12.479631
2 0.640410 17.426431
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= 0.640410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458617 12.479616
2 0.640384 17.425732
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.352955387252692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7749 %
Double Excitation Contribution : 9.2251 %
||T1||/||T2|| : 3.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.949113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135114 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082611 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078430 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082611 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078430 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079990 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079708 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190552
Printed all double excitations greater than 0.060746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1097 %
Double Excitation Contribution : 95.8903 %
||T1||/||T2|| : 0.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.090358 |
| 4 1 | 1 3 | 33 | | -0.171395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.761467 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.250779 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258733 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.250779 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.040545
Printed all double excitations greater than 0.195847
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458707 12.482063
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.534631885222055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9245 %
Double Excitation Contribution : 9.0755 %
||T1||/||T2|| : 3.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.949900 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.132677 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081823 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.077543 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081823 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.077543 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079781 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079551 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060251
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4521518593 12.3036779659
2 0.6178177585 16.8116763995
3 0.7063007856 19.2194220439
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.541187398559984
@@ 4 2 -119.375521499360616
@@ 4 3 -119.287038472340086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.0923 % / 0.9142 %
||T1||/||T2|| : 9.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036708 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041650 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029509 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020985 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023308 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8241 %
Double Excitation Contribution (+/-): 0.2604 % / 98.9155 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.060128 |
| 3 2 | 1 1 | 49 | | 0.060128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.771556 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.282574 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276094 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.282574 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.018156
Printed all double excitations greater than 0.199174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9171 %
Double Excitation Contribution (+/-): 0.7829 % / 3.3000 %
||T1||/||T2|| : 4.8469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.967820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.052252 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.052252 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.049697 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.044399 |
| 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | -0.043211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040412
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= 0.706301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452144 12.303455
2 0.618005 16.816762
3 0.706334 19.220326
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.287005247088857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.0923 % / 0.9142 %
||T1||/||T2|| : 9.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036709 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041650 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029510 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020985 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023308 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8255 %
Double Excitation Contribution (+/-): 0.2607 % / 98.9138 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.060178 |
| 3 2 | 1 1 | 49 | | 0.060178 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.771411 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.282772 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276159 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.282772 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.018172
Printed all double excitations greater than 0.199173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9269 %
Double Excitation Contribution (+/-): 0.7813 % / 3.2918 %
||T1||/||T2|| : 4.8530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.967865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.052096 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.052096 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.049605 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.044363 |
| 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | -0.043109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040364
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= 0.618005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452123 12.302890
2 0.619710 16.863157
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= 0.619710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452124 12.302928
2 0.619678 16.862309
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.373660785332746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9992 %
Double Excitation Contribution (+/-): 0.0915 % / 0.9093 %
||T1||/||T2|| : 9.9458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036576 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041519 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029436 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020950 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023283 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8385 %
Double Excitation Contribution (+/-): 0.2593 % / 98.9022 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.060627 |
| 3 2 | 1 1 | 49 | | 0.060627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.770019 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.284703 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276644 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.284703 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.018314
Printed all double excitations greater than 0.199160
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452083 12.301811
Converged root to diff. 0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.541255995025168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0081 %
Double Excitation Contribution (+/-): 0.0902 % / 0.9017 %
||T1||/||T2|| : 9.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036369 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041339 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029323 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020893 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023254 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019919
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.6433042915
Total MP2 energy: -119.9767606580
Total CC2 energy: -119.9783908742
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2468205 | 6.71633 | 54170.827 | 97.58 |
| ^1A1 | 2 | 0.3315440 | 9.02177 | 72765.500 | 97.70 |
| ^1A1 | 3 | 0.4636034 | 12.61529 | 101749.175 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2308028 | 6.28046 | 50655.352 | 99.48 |
| ^3A1 | 2 | 0.2973766 | 8.09203 | 65266.626 | 99.57 |
| ^3A1 | 3 | 0.4441325 | 12.08546 | 97475.820 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2605641 | 7.09031 | 57187.217 | 96.81 |
| ^1B1 | 2 | 0.4580589 | 12.46442 | 100532.317 | 97.54 |
| ^1B1 | 3 | 0.4900675 | 13.33542 | 107557.385 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2302003 | 6.26407 | 50523.124 | 99.57 |
| ^3B1 | 2 | 0.3969348 | 10.80115 | 87117.129 | 99.53 |
| ^3B1 | 3 | 0.4873129 | 13.26046 | 106952.817 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2605641 | 7.09031 | 57187.217 | 96.81 |
| ^1B2 | 2 | 0.4580589 | 12.46442 | 100532.317 | 97.54 |
| ^1B2 | 3 | 0.4900675 | 13.33542 | 107557.385 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2302003 | 6.26407 | 50523.124 | 99.57 |
| ^3B2 | 2 | 0.3969348 | 10.80115 | 87117.129 | 99.53 |
| ^3B2 | 3 | 0.4873129 | 13.26046 | 106952.817 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4663344 | 12.68960 | 102348.565 | 96.55 |
| ^1A2 | 2 | 0.7087927 | 19.28723 | 155562.026 | 94.64 |
| ^1A2 | 3 | 0.9141455 | 24.87517 | 200631.752 | 1.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4535699 | 12.34226 | 99547.082 | 99.54 |
| ^3A2 | 2 | 0.7095414 | 19.30761 | 155726.347 | 98.09 |
| ^3A2 | 3 | 0.9125791 | 24.83254 | 200287.969 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.7315704227
2 ^1A1 -119.6468468604
3 ^1A1 -119.5147875164
1 ^3A1 -119.7475881059
2 ^3A1 -119.6810142413
3 ^3A1 -119.5342583533
1 ^1B1 -119.7178267393
2 ^1B1 -119.5203319302
3 ^1B1 -119.4883233668
1 ^3B1 -119.7481905799
2 ^3B1 -119.5814560262
3 ^3B1 -119.4910779783
1 ^1B2 -119.7178267393
2 ^1B2 -119.5203319302
3 ^1B2 -119.4883233668
1 ^3B2 -119.7481905799
2 ^3B2 -119.5814560262
3 ^3B2 -119.4910779783
1 ^1A2 -119.5120564950
2 ^1A2 -119.2695981252
3 ^1A2 -119.0642453416
1 ^3A2 -119.5248209903
2 ^3A2 -119.2688494244
3 ^3A2 -119.0658117300
Total SCF energy: -119.6433042915
Total RSTAR energy: -119.9783908742
Total CCSD energy: -119.9852771886
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2468771 | 6.71787 | 54183.266 | 96.49 |
| ^1A1 | 2 | 0.3291130 | 8.95562 | 72231.947 | 96.10 |
| ^1A1 | 3 | 0.4755576 | 12.94058 | 104372.818 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2316287 | 6.30294 | 50836.618 | 99.29 |
| ^3A1 | 2 | 0.2976083 | 8.09833 | 65317.470 | 99.34 |
| ^3A1 | 3 | 0.4480537 | 12.19216 | 98336.423 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2588738 | 7.04432 | 56816.237 | 95.18 |
| ^1B1 | 2 | 0.4560529 | 12.40983 | 100092.049 | 95.98 |
| ^1B1 | 3 | 0.5004120 | 13.61690 | 109827.734 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2301063 | 6.26151 | 50502.498 | 99.32 |
| ^3B1 | 2 | 0.3965570 | 10.79086 | 87034.190 | 99.24 |
| ^3B1 | 3 | 0.4954863 | 13.48287 | 108746.681 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2588738 | 7.04432 | 56816.237 | 95.18 |
| ^1B2 | 2 | 0.4560529 | 12.40983 | 100092.049 | 95.98 |
| ^1B2 | 3 | 0.5004120 | 13.61690 | 109827.734 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2301063 | 6.26151 | 50502.498 | 99.32 |
| ^3B2 | 2 | 0.3965570 | 10.79086 | 87034.190 | 99.24 |
| ^3B2 | 3 | 0.4954863 | 13.48287 | 108746.681 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4603740 | 12.52741 | 101040.412 | 92.92 |
| ^1A2 | 2 | 0.6912447 | 18.80973 | 151710.674 | 6.39 |
| ^1A2 | 3 | 0.7170191 | 19.51108 | 157367.504 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4516498 | 12.29002 | 99125.665 | 99.16 |
| ^3A2 | 2 | 0.6714187 | 18.27023 | 147359.372 | 1.25 |
| ^3A2 | 3 | 0.7155242 | 19.47040 | 157039.416 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.7384000599
2 ^1A1 -119.6561642170
3 ^1A1 -119.5097196318
1 ^3A1 -119.7536485134
2 ^3A1 -119.6876688952
3 ^3A1 -119.5372234738
1 ^1B1 -119.7264033629
2 ^1B1 -119.5292242545
3 ^1B1 -119.4848652066
1 ^3B1 -119.7551708736
2 ^3B1 -119.5887202359
3 ^3B1 -119.4897908475
1 ^1B2 -119.7264033629
2 ^1B2 -119.5292242545
3 ^1B2 -119.4848652066
1 ^3B2 -119.7551708736
2 ^3B2 -119.5887202359
3 ^3B2 -119.4897908475
1 ^1A2 -119.5249031930
2 ^1A2 -119.2940324918
3 ^1A2 -119.2682580742
1 ^3A2 -119.5336274224
2 ^3A2 -119.3138584792
3 ^3A2 -119.2697529546
Total SCF energy: -119.6433042915
Total RSTAR energy: -119.9852771886
Total CC3 energy: -119.9933392579
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2464978 | 6.70755 | 54100.018 | 95.83 |
| ^1A1 | 2 | 0.3282911 | 8.93325 | 72051.565 | 95.64 |
| ^1A1 | 3 | 0.4690831 | 12.76440 | 102951.830 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2320670 | 6.31486 | 50932.821 | 99.16 |
| ^3A1 | 2 | 0.2984593 | 8.12149 | 65504.255 | 99.24 |
| ^3A1 | 3 | 0.4464987 | 12.14985 | 97995.126 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2585149 | 7.03455 | 56737.467 | 94.48 |
| ^1B1 | 2 | 0.4553927 | 12.39187 | 99947.151 | 95.35 |
| ^1B1 | 3 | 0.4940325 | 13.44331 | 108427.592 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2307962 | 6.28028 | 50653.906 | 99.21 |
| ^3B1 | 2 | 0.3968955 | 10.80008 | 87108.493 | 99.09 |
| ^3B1 | 3 | 0.4898012 | 13.32817 | 107498.930 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2585149 | 7.03455 | 56737.467 | 94.48 |
| ^1B2 | 2 | 0.4553927 | 12.39187 | 99947.151 | 95.35 |
| ^1B2 | 3 | 0.4940325 | 13.44331 | 108427.592 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2307962 | 6.28028 | 50653.906 | 99.21 |
| ^3B2 | 2 | 0.3968955 | 10.80008 | 87108.493 | 99.09 |
| ^3B2 | 3 | 0.4898012 | 13.32817 | 107498.930 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4587074 | 12.48206 | 100674.631 | 90.92 |
| ^1A2 | 2 | 0.6403839 | 17.42573 | 140548.013 | 4.11 |
| ^1A2 | 3 | 0.7087429 | 19.28587 | 155551.077 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4520833 | 12.30181 | 99220.807 | 99.01 |
| ^3A2 | 2 | 0.6196785 | 16.86231 | 136003.703 | 0.84 |
| ^3A2 | 3 | 0.7063340 | 19.22033 | 155022.395 | 95.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.7468414383
2 ^1A1 -119.6650481697
3 ^1A1 -119.5242562007
1 ^3A1 -119.7612722487
2 ^3A1 -119.6948799101
3 ^3A1 -119.5468406071
1 ^1B1 -119.7348243325
2 ^1B1 -119.5379465244
3 ^1B1 -119.4993067956
1 ^3B1 -119.7625430796
2 ^3B1 -119.5964437553
3 ^3B1 -119.5035380901
1 ^1B2 -119.7348243325
2 ^1B2 -119.5379465244
3 ^1B2 -119.4993067956
1 ^3B2 -119.7625430796
2 ^3B2 -119.5964437553
3 ^3B2 -119.5035380901
1 ^1A2 -119.5346318852
2 ^1A2 -119.3529553873
3 ^1A2 -119.2845963959
1 ^3A2 -119.5412559950
2 ^3A2 -119.3736607853
3 ^3A2 -119.2870052471
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 33329.616 8379.763
Date and time (Linux) : Wed Jan 22 13:43:34 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 15 minutes 37 seconds
Total wall time used in DALTON: 2 hours 19 minutes 42 seconds
Date and time (Linux) : Wed Jan 22 13:43:34 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink