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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:14:35 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.06162923 Isotope 1
1 : 0.00000000 0.00000000 -2.13837077 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.327679 0.000000 1.000000 0.000000
IC 1.327679 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 380648.49 MHz ( 12.697067 cm-1)
@ Nuclear repulsion energy : 7.727272727273 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -1.09067384 -2.77221621 -9.24711792
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.90 seconds
Total CPU time used in HERMIT: 2.21 seconds
Total wall time used in HERMIT: 0.57 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: 9 3 3 1
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
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
-0.274069 -0.222224 -0.100529 -0.018114
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.987993062 1.69D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003305
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.095365601 3.33D-01 -1.07D-01 5 2 2 0
Virial theorem: -V/T = 1.998596
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.102546454 9.21D-02 -7.18D-03 5 2 2 0
Virial theorem: -V/T = 1.999826
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.103326277 2.46D-02 -7.80D-04 5 2 2 0
Virial theorem: -V/T = 1.999503
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.103421584 4.83D-03 -9.53D-05 5 2 2 0
Virial theorem: -V/T = 1.999536
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.103425544 9.59D-04 -3.96D-06 5 2 2 0
Virial theorem: -V/T = 1.999539
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.103425696 2.65D-04 -1.52D-07 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.103425708 7.08D-05 -1.19D-08 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.103425708 8.11D-06 -6.32D-10 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.103425708 7.73D-07 -6.37D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.103425708476 7.73D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84185336 -10.57064334 -8.03833351 -1.14065281 -0.64867817
0.11324028 0.24611266 0.26742872 0.43007775 0.51451849
0.71827893 0.93912460 1.06391385 1.09857124 1.47245884
1.51273597 1.56236000 1.59859794 2.18052790 2.27387825
2.40205837 2.43482807 2.68924271 3.17040746 3.93600532
2 B1 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
8.48343295 8.62082454
3 B2 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
8.48343295 8.62082454
4 A2 0.51451849 1.47245884 1.51273597 2.40205837 3.93600532
4.00810886 4.14147221 4.34556260 7.05384556 8.24710198
8.70954609
E(LUMO) : 0.11324028 au (symmetry 1)
- E(HOMO) : -0.47969655 au (symmetry 3)
------------------------------------------
gap : 0.59293684 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.371 0.371
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.103425708476
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.830698435749
@ Final gradient norm: 0.000000773415
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.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 H :s -0.0000 0.0015 0.0038 -0.4944 0.7131 0.2781 -0.1216
2 H :s -0.0002 -0.0004 -0.0016 0.0276 -0.0332 0.1606 0.3582
3 H :s -0.0002 -0.0003 -0.0045 0.1737 -0.1532 0.0196 -1.6850
4 H :s 0.0000 -0.0007 -0.0011 0.1366 -0.1697 2.7935 0.5304
5 H :pz 0.0002 0.0001 0.0006 -0.0067 0.0043 0.0505 -0.0243
6 H :pz -0.0007 0.0001 -0.0020 -0.0103 0.0165 -0.1820 0.1999
7 H :pz -0.0001 0.0002 -0.0012 -0.0099 0.0024 0.4599 0.0273
10 H :dzz 0.0000 0.0001 0.0001 -0.0023 0.0023 0.0048 0.0106
11 H :dxx -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
12 H :dyy -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
13 H :dzz -0.0001 0.0001 -0.0004 -0.0035 0.0014 0.0921 0.1780
14 H :fxxz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
15 H :fyyz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
16 H :fzzz 0.0001 0.0001 0.0001 -0.0007 0.0003 0.0269 -0.0031
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0006 -0.0040
18 Cl :s -0.0022 1.0044 -0.0018 0.0072 -0.0103 -0.0191 -0.0657
19 Cl :s -0.0058 0.0142 0.0073 -0.9024 -0.3439 -0.2899 -0.0025
20 Cl :s -0.0012 -0.0094 0.0007 -0.0249 0.0301 0.3214 1.3638
21 Cl :s 0.0037 0.0164 0.0010 0.0497 -0.0151 0.4211 -0.8978
22 Cl :s 0.0014 -0.0011 -0.0017 0.0552 -0.2024 -3.9481 -2.8563
23 Cl :pz 0.0031 0.0042 -0.9889 -0.0105 0.0157 -0.1560 0.3695
24 Cl :pz 0.0103 0.0244 0.0353 0.1229 -0.7661 -0.2860 1.3696
25 Cl :pz -0.0061 -0.0161 -0.0224 0.0080 -0.0143 0.7066 -2.3418
26 Cl :pz -0.0061 -0.0137 -0.0261 -0.0307 0.0420 -0.7116 5.3094
27 Cl :pz -0.0023 -0.0057 -0.0075 -0.0251 0.0738 1.4009 -2.1634
28 Cl :dxx 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
29 Cl :dyy 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
30 Cl :dzz 0.0006 -0.0008 0.0007 -0.0132 0.0314 0.0267 -0.0201
31 Cl :dxx -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
32 Cl :dyy -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
33 Cl :dzz -0.0000 -0.0042 -0.0035 0.0058 -0.0237 -0.0360 0.1847
34 Cl :dxx 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
35 Cl :dyy 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
36 Cl :dzz 0.0001 -0.0013 0.0006 -0.0103 0.0407 0.1343 0.5727
37 Cl :fxxz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
38 Cl :fyyz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
40 Cl :fxxz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
41 Cl :fyyz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0029 -0.0053 0.1763 -0.6291
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
44 Cl :g500 0.0000 -0.0012 -0.0002 0.0015 -0.0048 -0.0012 0.0338
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
Orbital 8 9 10 11 12 13 14
1 H :s 0.1870 0.2673 0.0000 -0.6286 0.2949 -1.9444 0.3651
2 H :s -0.1887 -0.1734 -0.0000 -0.3528 0.4668 -2.1705 0.8090
3 H :s -0.1976 -1.3297 -0.0000 3.0267 6.1575 0.9689 13.1448
4 H :s 1.0449 -4.0513 -0.0000 -0.3040 -0.6485 -0.0616 2.9288
5 H :pz -0.0529 -0.1297 0.0000 -0.5193 -0.1124 0.5574 0.0400
6 H :pz 0.1339 0.4570 -0.0000 1.7599 0.6166 -2.6527 0.2268
7 H :pz -0.6010 -1.3461 -0.0000 -1.3210 2.6681 -0.7494 7.2610
8 H :dxx -0.0031 -0.0048 -0.0006 -0.0080 0.0034 -0.0169 0.0086
9 H :dyy -0.0031 -0.0048 0.0006 -0.0080 0.0034 -0.0169 0.0086
10 H :dzz -0.0040 0.0009 -0.0000 -0.0188 0.0039 -0.0469 -0.0091
11 H :dxx -0.0529 -0.0385 -0.0000 -0.1241 0.0422 -0.5170 -0.0160
12 H :dyy -0.0529 -0.0385 0.0000 -0.1241 0.0422 -0.5170 -0.0160
13 H :dzz -0.0994 -0.0838 -0.0000 -0.2825 0.2685 -0.8447 0.5719
14 H :fxxz -0.0203 -0.0486 0.0000 -0.1870 -0.0381 0.1955 0.0260
15 H :fyyz -0.0203 -0.0486 -0.0000 -0.1870 -0.0381 0.1955 0.0260
16 H :fzzz -0.0231 -0.0564 0.0000 -0.2080 -0.0258 0.1803 0.0613
17 Cl :s -0.0121 0.0074 0.0000 -0.0042 0.0268 0.0015 -0.0168
18 Cl :s -0.2079 0.1254 0.0000 -0.0780 0.5091 0.0419 -0.3354
19 Cl :s -0.3985 0.0489 0.0000 -0.2850 1.8996 0.2239 -1.3220
20 Cl :s 4.0280 -3.2720 -0.0000 2.0548 -9.5354 -1.1285 9.1246
21 Cl :s -0.5979 0.2637 0.0000 -0.9895 6.7572 2.9871 -15.6552
22 Cl :s -12.6470 14.7514 0.0000 -4.7469 14.3648 1.2782 -17.0278
23 Cl :pz 0.0566 0.6010 -0.0000 -0.1480 -0.1520 -0.8987 -0.2487
24 Cl :pz 0.5296 2.5841 -0.0000 -0.4009 -0.1016 -2.9788 -0.3575
25 Cl :pz -0.3508 -2.9787 0.0000 1.3364 1.7586 6.0375 1.8165
26 Cl :pz 0.2216 4.5983 -0.0000 -3.6496 -0.8663 -15.9090 4.1437
27 Cl :pz 0.4177 -3.9049 0.0000 1.4214 0.7086 1.5404 3.1559
28 Cl :dxx 0.0894 -0.0924 -0.0681 0.0989 -0.2717 0.0199 0.1700
29 Cl :dyy 0.0894 -0.0924 0.0681 0.0989 -0.2717 0.0199 0.1700
30 Cl :dzz 0.1699 -0.0626 0.0000 -0.0906 -0.2228 -0.0864 0.1892
31 Cl :dxx 0.5590 -0.4586 -0.0525 0.2387 -1.2494 -0.2680 1.3154
32 Cl :dyy 0.5590 -0.4586 0.0525 0.2387 -1.2494 -0.2680 1.3154
33 Cl :dzz 0.5303 -0.3735 -0.0000 0.5637 -1.4905 0.2591 0.8532
34 Cl :dxx 1.9912 -2.0220 -0.4872 1.1490 -3.4165 -0.5330 2.9379
35 Cl :dyy 1.9912 -2.0220 0.4872 1.1490 -3.4165 -0.5330 2.9379
36 Cl :dzz 2.3562 -1.1783 0.0000 0.1364 -5.1887 1.3150 -0.5939
37 Cl :fxxz -0.0025 -0.0225 -0.0005 0.0266 0.0287 0.0617 0.0152
38 Cl :fyyz -0.0025 -0.0225 0.0005 0.0266 0.0287 0.0617 0.0152
39 Cl :fzzz -0.0105 -0.0173 -0.0000 -0.0194 0.0355 0.0202 0.0565
40 Cl :fxxz -0.0762 -0.6643 0.0079 0.3984 0.4644 1.8219 0.2967
41 Cl :fyyz -0.0762 -0.6643 -0.0079 0.3984 0.4644 1.8219 0.2967
42 Cl :fzzz -0.1335 -0.7666 0.0000 0.4437 0.7314 1.4834 0.7943
43 Cl :g500 0.0271 -0.0209 0.0084 0.0173 -0.0763 0.0097 0.0490
44 Cl :g500 0.0541 -0.0419 -0.0000 0.0346 -0.1526 0.0194 0.0980
45 Cl :g500 0.0643 -0.0552 0.0066 0.0116 -0.1266 -0.0367 0.1239
46 Cl :g500 0.0271 -0.0209 -0.0084 0.0173 -0.0763 0.0097 0.0490
47 Cl :g500 0.0643 -0.0552 -0.0066 0.0116 -0.1266 -0.0367 0.1239
48 Cl :g500 0.0447 -0.0274 0.0000 -0.0001 -0.0742 0.0056 0.0277
Orbital 15
11 H :dxx 0.0274
12 H :dyy -0.0274
28 Cl :dxx 0.4582
29 Cl :dyy -0.4582
31 Cl :dxx -0.8006
32 Cl :dyy 0.8006
34 Cl :dxx -0.5160
35 Cl :dyy 0.5160
40 Cl :fxxz -0.0429
41 Cl :fyyz 0.0429
43 Cl :g500 0.1489
45 Cl :g500 0.1489
46 Cl :g500 -0.1489
47 Cl :g500 -0.1489
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
2 H :px 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
3 H :px -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
4 H :dxz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
5 H :dxz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
6 H :fxxx -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
7 H :fxyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
8 H :fxzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
9 Cl :px -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
10 Cl :px 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
11 Cl :px -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
12 Cl :px -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
13 Cl :px -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
14 Cl :dxz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
15 Cl :dxz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
16 Cl :dxz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
17 Cl :fxxx 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
18 Cl :fxyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
19 Cl :fxzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
20 Cl :fxxx 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
21 Cl :fxyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
22 Cl :fxzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.2783 -2.2335 -0.4733 0.7087
2 H :px 0.0000 1.0116 8.5848 1.8302 -3.0223
3 H :px -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
4 H :dxz -0.0000 0.0265 0.0334 0.0002 0.1714
5 H :dxz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
6 H :fxxx -0.0001 -0.1084 -0.8417 -0.1737 0.2520
7 H :fxyy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
8 H :fxzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
9 Cl :px 0.0000 0.2229 -0.1950 0.9947 -0.5512
10 Cl :px 0.0000 0.6593 -0.9016 4.6046 -1.7774
11 Cl :px -0.0000 -0.9897 1.8373 -11.4065 2.3027
12 Cl :px -0.0000 2.0480 -4.7325 30.8920 -1.4813
13 Cl :px -0.0000 0.0913 0.7294 -2.6443 0.7361
14 Cl :dxz -0.0000 0.3627 0.3721 0.1101 -0.5334
15 Cl :dxz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
16 Cl :dxz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
17 Cl :fxxx 0.0217 0.0097 0.0152 -0.1867 0.0215
18 Cl :fxyy -0.0650 0.0097 0.0152 -0.1867 0.0215
19 Cl :fxzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
20 Cl :fxxx -0.2167 -0.3911 0.7541 -4.1904 0.2789
21 Cl :fxyy 0.6502 -0.3911 0.7541 -4.1904 0.2789
22 Cl :fxzz -0.0000 0.8349 0.1369 -4.2422 1.5485
23 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
24 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
2 H :py 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
3 H :py -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
4 H :dyz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
5 H :dyz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
6 H :fxxy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
7 H :fyyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
8 H :fyzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
9 Cl :py -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
10 Cl :py 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
11 Cl :py -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
12 Cl :py -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
13 Cl :py -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
14 Cl :dyz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
15 Cl :dyz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
16 Cl :dyz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
17 Cl :fxxy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
18 Cl :fyyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
19 Cl :fyzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
20 Cl :fxxy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
21 Cl :fyyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
22 Cl :fyzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.2783 -2.2335 -0.4733 0.7087
2 H :py 0.0000 1.0116 8.5848 1.8302 -3.0223
3 H :py -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
4 H :dyz -0.0000 0.0265 0.0334 0.0002 0.1714
5 H :dyz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
6 H :fxxy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
7 H :fyyy -0.0001 -0.1084 -0.8417 -0.1737 0.2520
8 H :fyzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
9 Cl :py 0.0000 0.2229 -0.1950 0.9947 -0.5512
10 Cl :py 0.0000 0.6593 -0.9016 4.6046 -1.7774
11 Cl :py -0.0000 -0.9897 1.8373 -11.4065 2.3027
12 Cl :py -0.0000 2.0480 -4.7325 30.8920 -1.4813
13 Cl :py -0.0000 0.0913 0.7294 -2.6443 0.7361
14 Cl :dyz -0.0000 0.3627 0.3721 0.1101 -0.5334
15 Cl :dyz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
16 Cl :dyz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
17 Cl :fxxy -0.0650 0.0097 0.0152 -0.1867 0.0215
18 Cl :fyyy 0.0217 0.0097 0.0152 -0.1867 0.0215
19 Cl :fyzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
20 Cl :fxxy 0.6502 -0.3911 0.7541 -4.1904 0.2789
21 Cl :fyyy -0.2167 -0.3911 0.7541 -4.1904 0.2789
22 Cl :fyzz -0.0000 0.8349 0.1369 -4.2422 1.5485
23 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
24 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0011 0.0073 0.0283 -0.1463 0.0000 0.0041 -0.0660
2 H :dxy 0.0000 -0.0548 -0.1633 1.2574 -0.0000 0.0010 0.3439
3 H :fxyz -0.0000 0.0012 0.0239 0.0046 -0.0000 0.0033 -0.1268
4 Cl :dxy 0.1361 -0.9163 0.1066 -0.0653 0.0000 -0.3775 0.0508
5 Cl :dxy 0.1049 1.6013 -0.1680 0.1167 -0.0000 -2.4794 0.0935
6 Cl :dxy 0.9743 1.0319 -0.0559 -0.2989 0.0000 -0.6123 -0.0494
7 Cl :fxyz 0.0010 -0.0029 -0.0959 -0.0467 0.0000 0.0127 0.7791
8 Cl :fxyz -0.0158 0.0859 0.9743 0.7205 -0.0000 -0.0036 -0.2926
9 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 -0.2887 0.4386 0.0620
10 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 0.2887 0.4386 0.0620
11 Cl :g500 -0.0132 -0.2978 0.0296 0.0023 0.0000 0.3697 -0.5059
Orbital 8 9 10
1 H :dxy 0.0165 0.1416 1.2477
2 H :dxy -0.4857 0.4085 -0.8215
3 H :fxyz -0.0442 1.1709 -0.2315
4 Cl :dxy 0.0040 -0.0916 0.2638
5 Cl :dxy -0.2106 0.4645 -0.8910
6 Cl :dxy 0.0822 -0.0162 0.1529
7 Cl :fxyz 0.9750 0.3057 0.0417
8 Cl :fxyz -0.7752 0.2540 -0.2541
9 Cl :g500 -0.0483 -0.0176 0.0835
10 Cl :g500 -0.0483 -0.0176 0.0835
11 Cl :g500 0.5297 -0.4954 0.1643
Total CPU time used in SIRIUS : 1.44 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 19:14:36 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4590069782934165
Iter. 1: Coupled cluster CC2 energy : -460.4589713392668955
Iter. 2: Coupled cluster CC2 energy : -460.4601526575787034
Iter. 3: Coupled cluster CC2 energy : -460.4602335942245190
Iter. 4: Coupled cluster CC2 energy : -460.4601903393665339
Iter. 5: Coupled cluster CC2 energy : -460.4601926485578360
Iter. 6: Coupled cluster CC2 energy : -460.4601938391280100
Iter. 7: Coupled cluster CC2 energy : -460.4601935897475755
Iter. 8: Coupled cluster CC2 energy : -460.4601935342148522
Iter. 9: Coupled cluster CC2 energy : -460.4601935463792302
Iter. 10: Coupled cluster CC2 energy : -460.4601935481550186
CC2 energy converged to within 0.10D-07 is -460.460193548155
Final 2-norm of the CC vector function: 8.75122722D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total MP2 energy: -460.4590069783
Total CC2 energy: -460.4601935482
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4953016471 13.4778434185
2 0.5165910266 14.0571569035
3 0.5609516959 15.2642721213
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.964891901076840
@@ 1 2 -459.943602521582648
@@ 1 3 -459.899241852222303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7252 %
Double Excitation Contribution : 3.2748 %
||T1||/||T2|| : 5.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.905558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040068 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038844 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043367 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038844 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5118 %
Double Excitation Contribution : 2.4882 %
||T1||/||T2|| : 6.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.692814 |
| 3 3 | 1 2 | 285 | | 0.692814 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047840 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution : 2.5602 %
||T1||/||T2|| : 6.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.690542 |
| 3 3 | 2 2 | 286 | | -0.690542 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.010642 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009507 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012547 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.006806 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009409 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.011677 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008766 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.012019 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012249 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008068 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012250 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013137 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006706 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007193 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009204 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.006637 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.010642 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009507 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012547 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.006806 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009409 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.011677 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008766 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.012019 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012249 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008068 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012250 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013137 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006706 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007193 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009204 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.006637 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.024979 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.007693 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013989 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010734 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023084 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015273 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.009606 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018102 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007018 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010187 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018290 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018290 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009534 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009534 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.024979 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.007693 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013989 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010734 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023084 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015273 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.009606 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018102 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007018 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010187 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008286 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025447 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010181 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.007441 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007266 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010147 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.008651 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.009306 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016120 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008612 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009551 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008008 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008840 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006480 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027472 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012502 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011102 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016132 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007442 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006932 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.008533 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.013267 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017829 |
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | -0.006835 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018310 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008286 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025447 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010181 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.007441 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027472 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012502 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011102 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016132 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007266 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010147 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.008651 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.009306 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016120 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008612 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009551 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008008 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008840 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006480 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018310 |
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | 0.006835 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007442 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006932 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.008533 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.013267 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017829 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014522 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007908 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.006650 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009208 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014522 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007908 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.006650 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009208 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012493 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008813 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008813 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006400
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4372919559 11.8993194229
2 0.4836262321 13.1601392150
3 0.5039037977 13.7119198436
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.022901592293522
@@ 1 2 -459.976567316081173
@@ 1 3 -459.956289750472934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2342 %
Double Excitation Contribution (+/-): 0.2210 % / 0.5449 %
||T1||/||T2|| : 11.3831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.791738 |
| 1 1 | 2 5 | 174 | | -0.300924 |
| 1 1 | 3 5 | 175 | | 0.341530 |
| 1 1 | 4 5 | 176 | | 0.339849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005335 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010559 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005614 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.010428 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015032 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011201 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008557 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.006207 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003716 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004552 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007032 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004734 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005126 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005073 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003917 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004286 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.003817 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.006357 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005360 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004974 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006679 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008148 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007844 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005125 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007803 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.003678 |
| 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | -0.003514 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004088 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005231 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007599 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004509 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009571 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016049 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004280 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004434 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006738 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003536 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006014 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004349 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006103 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006326 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014096 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016166 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006933 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003684 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007305 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007911 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004929 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004141 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003672 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005048 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003612 |
| 2 1 2 1 | 1 5 2 5 | 239 177 | (+) 28618 | -0.003540 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005159 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008254 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006318 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003647 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009571 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016049 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004280 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004434 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006738 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003536 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006014 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004349 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006103 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006326 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014096 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016166 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006933 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003684 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007305 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007911 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004929 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004141 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003672 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005048 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003612 |
| 3 1 3 1 | 1 5 2 5 | 285 177 | (+) 40647 | 0.003540 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005159 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008254 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006318 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003647 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004282 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005702 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003519 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.003881 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004651 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003786 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003963 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005705 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (+) 69949 | -0.003540 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004651 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005159 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005705 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006838 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006838 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004282 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (+) 80348 | -0.003540 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004651 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005159 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005705 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005702 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003519 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.003881 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004651 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003786 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003963 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005705 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006838 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.2577 % / 0.3821 %
||T1||/||T2|| : 12.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.680360 |
| 3 3 | 1 2 | 285 | | 0.680360 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1928 %
Double Excitation Contribution (+/-): 0.2074 % / 0.5998 %
||T1||/||T2|| : 11.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.691779 |
| 3 3 | 1 2 | 285 | | -0.691779 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3307719052 9.0007613978
2 0.4317867097 11.7495140533
3 0.4805957229 13.0776748658
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.129421642973170
@@ 2 2 -460.028406838496210
@@ 2 3 -459.979597825244014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7727 %
Double Excitation Contribution : 3.2273 %
||T1||/||T2|| : 5.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.920998 |
| 1 2 | 4 2 | 162 | | 0.240339 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.059657 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.047814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9724 %
Double Excitation Contribution : 3.0276 %
||T1||/||T2|| : 5.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.260779 |
| 1 2 | 2 2 | 160 | | -0.555149 |
| 1 2 | 3 2 | 161 | | 0.741187 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8320 %
Double Excitation Contribution : 3.1680 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.776988 |
| 1 2 | 3 2 | 161 | | 0.590688 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046185 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048622 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.037745 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3109294577 8.4608209360
2 0.4052751101 11.0280967313
3 0.4722991715 12.8519142169
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149264090443012
@@ 2 2 -460.054918438067034
@@ 2 3 -459.987894376684551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.2347 % / 0.6693 %
||T1||/||T2|| : 10.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.880603 |
| 1 2 | 2 2 | 160 | | -0.263548 |
| 1 2 | 3 2 | 161 | | 0.223694 |
| 1 2 | 4 2 | 162 | | 0.294593 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026669 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.021476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1803 %
Double Excitation Contribution (+/-): 0.2204 % / 0.5993 %
||T1||/||T2|| : 10.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.366055 |
| 1 2 | 2 2 | 160 | | -0.476680 |
| 1 2 | 3 2 | 161 | | 0.763844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005143 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004385 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004528 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005228 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003655 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006282 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005660 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009789 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.003921 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005407 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004083 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004371 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005047 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009002 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010523 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008349 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004823 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007399 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004573 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004911 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006424 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009887 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004557 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006124 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003763 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005266 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014183 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.003627 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011491 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005174 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004826 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.004838 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005795 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004930 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004256 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013392 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006379 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004024 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008605 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006252 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006298 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004724 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006694 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004395 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005575 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004119 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004418 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003658 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004042 |
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.003650 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003622 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005589 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005662 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006642 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004023 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006021 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015697 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006766 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007448 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012374 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015579 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006235 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007102 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006703 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006915 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.003734 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.004995 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010048 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007694 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005053 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009882 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004386 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007977 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004563 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004536 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006992 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014985 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003833 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005581 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008160 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006687 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004278 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007587 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006603 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012264 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004303 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005733 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005385 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003715 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003933 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004907 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004651 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.010797 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005220 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004780 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004267 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004852 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004713 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005092 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005950 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004684 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006687 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004278 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007587 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006603 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012264 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005733 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004023 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006021 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006694 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005322 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003993 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004563 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004303 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006049 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003763 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003642 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003829 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006648 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004486 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003913 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005527 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2596 % / 0.7033 %
||T1||/||T2|| : 10.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.811421 |
| 1 2 | 3 2 | 161 | | 0.552037 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021271 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023588 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3307719052 9.0007613978
2 0.4317867097 11.7495140533
3 0.4805957229 13.0776748658
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.129421642973170
@@ 3 2 -460.028406838496210
@@ 3 3 -459.979597825244014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7727 %
Double Excitation Contribution : 3.2273 %
||T1||/||T2|| : 5.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.920998 |
| 1 3 | 4 2 | 184 | | 0.240339 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.059657 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.047814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9724 %
Double Excitation Contribution : 3.0276 %
||T1||/||T2|| : 5.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.260779 |
| 1 3 | 2 2 | 182 | | -0.555149 |
| 1 3 | 3 2 | 183 | | 0.741187 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8320 %
Double Excitation Contribution : 3.1680 %
||T1||/||T2|| : 5.5287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.776988 |
| 1 3 | 3 2 | 183 | | 0.590688 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046185 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055487 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.037745 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.035597
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3109294577 8.4608209360
2 0.4052751101 11.0280967313
3 0.4722991715 12.8519142169
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149264090443069
@@ 3 2 -460.054918438067034
@@ 3 3 -459.987894376684551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.2347 % / 0.6693 %
||T1||/||T2|| : 10.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.880603 |
| 1 3 | 2 2 | 182 | | -0.263548 |
| 1 3 | 3 2 | 183 | | 0.223694 |
| 1 3 | 4 2 | 184 | | 0.294593 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026669 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.021476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1803 %
Double Excitation Contribution (+/-): 0.2204 % / 0.5993 %
||T1||/||T2|| : 10.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.366055 |
| 1 3 | 2 2 | 182 | | -0.476680 |
| 1 3 | 3 2 | 183 | | 0.763844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005143 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006687 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004278 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007587 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006603 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012264 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005733 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004023 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006021 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004385 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005228 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004528 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003655 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006282 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005660 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009789 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.003921 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005407 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005322 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003993 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004083 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004371 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005047 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015697 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006766 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007448 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009887 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006124 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005266 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.010797 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005220 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004780 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009882 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004386 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007977 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004563 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004536 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014183 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.003627 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011491 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005174 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004826 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.004838 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005795 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004930 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004256 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005733 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004267 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004852 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004395 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005575 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004119 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004713 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005092 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005950 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004684 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006642 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009002 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010523 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008349 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004823 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004724 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015579 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007102 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006915 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007399 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004573 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004911 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.003734 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.004995 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010048 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007694 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005053 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014985 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008160 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013392 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006379 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004024 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008605 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006252 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006298 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006687 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004278 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007587 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006603 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012264 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004303 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003715 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004418 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003658 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004042 |
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.003650 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004907 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004651 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005589 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004023 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006021 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004563 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004303 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012374 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006424 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006992 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003829 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006694 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006648 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005385 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003622 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004486 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003833 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003913 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006049 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006694 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005527 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006235 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004557 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003933 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005662 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006703 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003763 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005581 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003763 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2596 % / 0.7033 %
||T1||/||T2|| : 10.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.811421 |
| 1 3 | 3 2 | 183 | | 0.552037 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023588 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028442 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5165909953 14.0571560517
2 0.5200059792 14.1500824917
3 0.5572461324 15.1634386088
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.943602552883874
@@ 4 2 -459.940187568946442
@@ 4 3 -459.902947415735582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0022 %
Double Excitation Contribution : 2.9978 %
||T1||/||T2|| : 5.6884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.690997 |
| 3 2 | 1 2 | 79 | | 0.691005 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050710 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044719 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044719 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1554 %
Double Excitation Contribution : 2.8446 %
||T1||/||T2|| : 5.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689842 |
| 3 2 | 1 2 | 79 | | -0.689840 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042164 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042164 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042164 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4108 %
Double Excitation Contribution : 2.5892 %
||T1||/||T2|| : 6.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.688090 |
| 3 2 | 2 2 | 80 | | -0.688090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007717 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007717 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010363 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009339 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010362 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009339 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007095 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010196 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008713 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.009151 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027535 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008674 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012549 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027535 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012549 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008033 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.011104 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006458 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016030 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.011105 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016030 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027535 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.011105 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012549 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016029 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007095 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010196 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008034 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008713 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.009151 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027535 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011105 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008674 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006458 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012549 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016030 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.006910 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013247 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007455 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007455 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.006910 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.006910 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.006910 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013247 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007455 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013247 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013247 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007455 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009161 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.009041 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011697 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011878 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006624 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007074 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009071 |
| 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | 0.006507 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009161 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.011430 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012006 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012878 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015386 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009913 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007207 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012451 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006794 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010986 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014456 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007888 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.006624 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025886 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009200 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009578 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012701 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012451 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008439 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008106 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.006749 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014455 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007888 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.006625 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009160 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010435 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009411 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012320 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014456 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006659 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007888 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016868 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009200 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010912 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012451 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010169 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008462 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012451 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.009041 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011698 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011878 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.006624 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007074 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009071 |
| 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | -0.006507 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009160 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009578 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012701 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012451 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008439 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.011430 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012006 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012877 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010169 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008462 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012451 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012451 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010986 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016868 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009200 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008106 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006793 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010435 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009411 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012320 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014456 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006659 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007888 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010912 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012451 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025886 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009200 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015386 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009912 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007208 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.006749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039035475 13.7119130361
2 0.5211614700 14.1815249956
3 0.5323513764 14.4860178376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.956290000642355
@@ 4 2 -459.939032078153730
@@ 4 3 -459.927842171766144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1928 %
Double Excitation Contribution (+/-): 0.2074 % / 0.5998 %
||T1||/||T2|| : 11.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.691778 |
| 3 2 | 1 2 | 79 | | 0.691778 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019508 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0720 %
Double Excitation Contribution (+/-): 0.2162 % / 0.7117 %
||T1||/||T2|| : 10.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696832 |
| 3 2 | 1 2 | 79 | | -0.696826 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024363 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4951 %
||T1||/||T2|| : 12.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.686702 |
| 3 2 | 2 2 | 80 | | 0.686704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003692 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003692 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005074 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004542 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005073 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004542 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003625 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.003757 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007803 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004614 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005324 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012807 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006087 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004149 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005034 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003318 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004843 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007283 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005324 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012806 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003318 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004843 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006087 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007283 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003625 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.003757 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007803 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004150 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005033 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004615 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003506 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004909 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003513 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004746 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003513 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003515 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004338 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003514 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006599 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003676 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004746 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006796 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006599 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003506 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003460 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004202 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003676 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004909 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005228 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004179 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007065 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005574 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006459 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005602 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003258 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003451 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003991 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004435 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003680 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003240 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004512 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005356 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004567 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005600 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003868 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006053 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005904 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004832 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003589 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004098 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012591 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003690 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003395 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005781 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004319 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003880 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004406 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003993 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003344 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006645 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003332 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005001 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004586 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005923 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006190 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007123 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003909 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008148 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003777 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004127 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005292 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006152 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004598 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003433 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005230 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004180 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007064 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005576 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006461 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005602 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003258 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003451 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003990 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004435 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003680 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003240 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004512 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003396 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005781 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004318 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005356 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004567 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005600 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003867 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006053 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004597 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003433 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004098 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006646 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008150 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003778 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003880 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004405 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003993 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005002 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004587 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005923 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006190 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007122 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003909 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005292 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006152 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012593 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003691 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004126 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005903 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004126 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003332 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004831 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003589 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003231
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4601935481550186
Iter. 1: Coupled cluster CCSD energy : -460.4694709208808376
Iter. 2: Coupled cluster CCSD energy : -460.4739513015045418
Iter. 3: Coupled cluster CCSD energy : -460.4739169480539545
Iter. 4: Coupled cluster CCSD energy : -460.4738928318295734
Iter. 5: Coupled cluster CCSD energy : -460.4739020574362485
Iter. 6: Coupled cluster CCSD energy : -460.4739017814054023
Iter. 7: Coupled cluster CCSD energy : -460.4739015462223506
Iter. 8: Coupled cluster CCSD energy : -460.4739016358615231
Iter. 9: Coupled cluster CCSD energy : -460.4739016210974114
Iter. 10: Coupled cluster CCSD energy : -460.4739016147156576
CCSD energy converged to within 0.10D-07 is -460.473901614716
Final 2-norm of the CC vector function: 2.30456504D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.4601935482
Total CCSD energy: -460.4739016147
+--------------------------------------------+
! 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: 108415
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 0.4919953561 13.3878746634
2 0.5135339817 13.9739704796
3 0.5560948137 15.1321096333
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.981906258650611
@@ 1 2 -459.960367633062390
@@ 1 3 -459.917806800996573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5865 %
Double Excitation Contribution : 4.4135 %
||T1||/||T2|| : 4.6538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.895010 |
| 1 1 | 4 5 | 176 | | 0.198086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6567 %
Double Excitation Contribution : 3.3433 %
||T1||/||T2|| : 5.3769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.689038 |
| 3 3 | 1 2 | 285 | | 0.689038 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053273 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.036569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4045 %
Double Excitation Contribution : 3.5955 %
||T1||/||T2|| : 5.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.686194 |
| 3 3 | 2 2 | 286 | | -0.686194 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013578 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011813 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015979 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007714 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009883 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012478 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009042 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.011259 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012225 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008628 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012826 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014475 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009414 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009641 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.007955 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013578 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011813 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015979 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007714 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009883 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012478 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009042 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.011259 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012225 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008628 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012826 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014475 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009414 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009641 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.007955 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.030363 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014331 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010434 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025246 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017810 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.011721 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022148 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008118 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010935 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019982 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019982 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009663 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009663 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.030363 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014331 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010434 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025246 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017810 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.011721 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022148 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008118 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010935 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008525 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.030404 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012914 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008940 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009884 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009573 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010496 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.012610 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.010000 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.013062 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.017672 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.010976 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011747 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009430 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009660 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.031744 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016001 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013038 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019399 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009038 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008273 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009031 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008303 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.009445 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.007832 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.015140 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021557 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021567 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008525 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.030404 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012914 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008940 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009884 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009573 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.031744 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016001 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013038 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019399 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010496 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.012610 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.010000 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.013062 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.017672 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.010976 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011747 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009430 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009660 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021567 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009038 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008273 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009031 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008303 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.009445 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.007832 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.015140 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021557 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020518 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011986 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010212 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012950 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020518 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011986 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010212 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012950 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007969 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016969 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008629 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008629 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012128 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012128 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007969 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.007585
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.4335678113 11.7979802949
2 0.4820750539 13.1179295092
3 0.5016835952 13.6515050621
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.040333803396777
@@ 1 2 -459.991826560833488
@@ 1 3 -459.972218019469722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9925 %
Double Excitation Contribution (+/-): 0.2185 % / 0.7890 %
||T1||/||T2|| : 9.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.786666 |
| 1 1 | 2 5 | 174 | | -0.303647 |
| 1 1 | 3 5 | 175 | | 0.345271 |
| 1 1 | 4 5 | 176 | | 0.344110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005058 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011268 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.004965 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.011567 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017208 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010400 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010758 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007341 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004720 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005551 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006899 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004392 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006368 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004588 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006268 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006973 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004762 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004316 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005004 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008841 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004318 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006521 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005551 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007065 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009300 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007793 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005352 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009582 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004954 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005081 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006173 |
| 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | -0.004159 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009092 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005101 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008226 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016824 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005264 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004690 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008398 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007393 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004292 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007375 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007952 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014365 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016470 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009822 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007226 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008266 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004138 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004719 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004188 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004985 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005412 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005421 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008253 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006398 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008226 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016824 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005264 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004690 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008398 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007393 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004292 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007375 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007952 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014365 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016470 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009822 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007226 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008266 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004138 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004719 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004188 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004985 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005412 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005421 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008253 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006398 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004763 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007794 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005189 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004613 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005154 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005025 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005649 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006112 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006262 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004108 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005025 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005421 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006262 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009609 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004858 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005106 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009609 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005106 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004763 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005025 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005421 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006262 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007794 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005189 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004613 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005154 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005025 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005649 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006112 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006262 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004108 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009609 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005106 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009609 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004858 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.004015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2199 %
Double Excitation Contribution (+/-): 0.2864 % / 0.4937 %
||T1||/||T2|| : 11.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.675734 |
| 3 3 | 1 2 | 285 | | 0.675734 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1895 % / 0.7956 %
||T1||/||T2|| : 10.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689203 |
| 3 3 | 1 2 | 285 | | -0.689203 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019850
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3290514888 8.9539464865
2 0.4286270718 11.6635359329
3 0.4784904452 13.0203873463
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.144850125920641
@@ 2 2 -460.045274542937648
@@ 2 3 -459.995411169471822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8711 %
Double Excitation Contribution : 4.1289 %
||T1||/||T2|| : 4.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.909446 |
| 1 2 | 2 2 | 160 | | -0.196774 |
| 1 2 | 4 2 | 162 | | 0.247935 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.061580 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9974 %
Double Excitation Contribution : 4.0026 %
||T1||/||T2|| : 4.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.278533 |
| 1 2 | 2 2 | 160 | | -0.532564 |
| 1 2 | 3 2 | 161 | | 0.744574 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0123 %
Double Excitation Contribution : 3.9877 %
||T1||/||T2|| : 4.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.782747 |
| 1 2 | 3 2 | 161 | | 0.574275 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052381 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3092595998 8.4153817906
2 0.4029882974 10.9658693928
3 0.4705440825 12.8041558171
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.164642014922435
@@ 2 2 -460.070913317310328
@@ 2 3 -460.003357532197526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2075 % / 0.8768 %
||T1||/||T2|| : 9.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.872170 |
| 1 2 | 2 2 | 160 | | -0.272616 |
| 1 2 | 3 2 | 161 | | 0.232697 |
| 1 2 | 4 2 | 162 | | 0.300831 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028303 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.2039 % / 0.7908 %
||T1||/||T2|| : 9.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.377398 |
| 1 2 | 2 2 | 160 | | -0.461918 |
| 1 2 | 3 2 | 161 | | 0.766923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 |
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006134 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004040 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004508 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005133 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005216 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007108 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005109 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011130 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005428 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004154 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006751 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004535 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004938 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005916 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004084 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.008146 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010596 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008357 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004913 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008922 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004334 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006280 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005164 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009441 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004252 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005954 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005299 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.013339 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.004337 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010289 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005788 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004181 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005203 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004219 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007983 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005289 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004758 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005177 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016195 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007913 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007976 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005601 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005238 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004182 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008115 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005120 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006625 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005220 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007626 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004018 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006350 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004576 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005750 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005671 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006665 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005121 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007932 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015961 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005992 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008320 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011720 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015888 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005444 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006840 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006509 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007471 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.005514 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010458 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009026 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005386 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004589 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012265 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010482 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006585 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005454 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004529 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006302 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016828 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004986 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009036 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005601 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007053 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004079 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008611 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006269 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014277 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005837 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007042 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005070 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004908 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004166 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011554 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005047 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005187 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004472 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004826 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004672 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004599 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005500 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005773 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005712 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007053 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004079 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008611 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006269 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014277 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007042 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005121 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007932 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007626 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006132 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004517 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004124 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004084 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006585 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005837 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004529 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004219 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006645 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004580 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005601 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004178 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007556 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004718 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004439 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006122 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.003989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.2338 % / 0.8952 %
||T1||/||T2|| : 9.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.815862 |
| 1 2 | 3 2 | 161 | | 0.542008 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024288 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3290514888 8.9539464865
2 0.4286270718 11.6635359330
3 0.4784904452 13.0203873463
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.144850125920300
@@ 3 2 -460.045274542937307
@@ 3 3 -459.995411169471481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8711 %
Double Excitation Contribution : 4.1289 %
||T1||/||T2|| : 4.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.909446 |
| 1 3 | 2 2 | 182 | | -0.196774 |
| 1 3 | 4 2 | 184 | | 0.247935 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.061580 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9974 %
Double Excitation Contribution : 4.0026 %
||T1||/||T2|| : 4.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.278533 |
| 1 3 | 2 2 | 182 | | -0.532564 |
| 1 3 | 3 2 | 183 | | 0.744574 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0123 %
Double Excitation Contribution : 3.9877 %
||T1||/||T2|| : 4.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.782747 |
| 1 3 | 3 2 | 183 | | 0.574275 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060222 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3092595998 8.4153817906
2 0.4029882974 10.9658693928
3 0.4705440825 12.8041558171
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.164642014922094
@@ 3 2 -460.070913317309987
@@ 3 3 -460.003357532197128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2075 % / 0.8768 %
||T1||/||T2|| : 9.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.872170 |
| 1 3 | 2 2 | 182 | | -0.272616 |
| 1 3 | 3 2 | 183 | | 0.232697 |
| 1 3 | 4 2 | 184 | | 0.300831 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028303 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.2039 % / 0.7908 %
||T1||/||T2|| : 9.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.377398 |
| 1 3 | 2 2 | 182 | | -0.461918 |
| 1 3 | 3 2 | 183 | | 0.766923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 |
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006134 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004040 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007053 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004079 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008611 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006269 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014277 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007042 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005121 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007932 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004508 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005216 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005133 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007108 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005109 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011130 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005428 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004154 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006751 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006132 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004517 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004124 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004535 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004938 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005916 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004084 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015961 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005992 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008320 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009441 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005954 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005299 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011554 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005047 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005187 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012265 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010482 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006585 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005454 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004529 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.013339 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.004337 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010289 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005788 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004181 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005203 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004219 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007983 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005289 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004758 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005177 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004182 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007042 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004472 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004826 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004018 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006350 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004576 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004672 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004599 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005500 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005773 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005712 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006665 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.008146 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010596 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008357 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004913 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005220 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015888 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006840 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007471 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008922 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004334 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006280 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.005514 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010458 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009026 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005386 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004589 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016828 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009036 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005601 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016195 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007913 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007976 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005601 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005238 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008115 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005120 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006625 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007053 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004079 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008611 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006269 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014277 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005837 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004908 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004166 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005750 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005121 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007932 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004084 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006585 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005837 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004529 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004219 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005601 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011720 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005164 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006302 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007626 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007556 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005070 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004718 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004439 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006645 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007626 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006122 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005444 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004252 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005671 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006509 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004986 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004580 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005601 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.003989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.2338 % / 0.8952 %
||T1||/||T2|| : 9.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.815862 |
| 1 3 | 3 2 | 183 | | 0.542008 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024288 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5135338246 13.9739662046
2 0.5168857466 14.0651766423
3 0.5513928701 15.0041632403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.960367790165435
@@ 4 2 -459.957015868155793
@@ 4 3 -459.922508744566812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0319 %
Double Excitation Contribution : 3.9681 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686807 |
| 3 2 | 1 2 | 79 | | 0.686807 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058012 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048193 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048193 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2318 %
Double Excitation Contribution : 3.7682 %
||T1||/||T2|| : 5.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685479 |
| 3 2 | 1 2 | 79 | | -0.685479 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045399 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045399 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045399 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2145 %
Double Excitation Contribution : 3.7855 %
||T1||/||T2|| : 5.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.682518 |
| 3 2 | 2 2 | 80 | | -0.682518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009804 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010955 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009804 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010955 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010052 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012550 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010141 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012639 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032809 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011004 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016361 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032809 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016361 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009727 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014372 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019514 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014372 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019514 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032809 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014372 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016361 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019514 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010052 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012550 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009727 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010141 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012639 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032809 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014372 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011004 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016361 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019514 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009554 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.009342 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009017 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015278 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.009554 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009554 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.009342 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.009342 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009017 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009017 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.009554 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.009342 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009017 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015278 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015278 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015278 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012374 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.008356 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.010181 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011421 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010620 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009270 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009221 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012374 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.012460 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012213 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014403 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016015 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009928 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017531 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012348 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020915 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012136 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010620 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008292 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033249 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008583 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012871 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015138 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017531 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012108 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008733 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008698 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020915 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012136 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010620 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012374 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.013605 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012235 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016051 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020915 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012136 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017372 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008583 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010924 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017531 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008173 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017531 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008292 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.008356 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.010181 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011421 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010620 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009270 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009221 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012374 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012871 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015138 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017531 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012108 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.012460 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012213 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014403 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008173 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017531 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017531 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012348 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017372 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008583 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008733 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008698 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.013605 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012235 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016051 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020915 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012136 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010924 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017531 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033249 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008583 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016015 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.007783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.5016826872 13.6514803540
2 0.5174562945 14.0807020428
3 0.5282218065 14.3736465255
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.972218927473079
@@ 4 2 -459.956445320168029
@@ 4 3 -459.945679808186583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1895 % / 0.7956 %
||T1||/||T2|| : 10.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689204 |
| 3 2 | 1 2 | 79 | | 0.689204 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021516 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8274 %
Double Excitation Contribution (+/-): 0.2000 % / 0.9726 %
||T1||/||T2|| : 9.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.694989 |
| 3 2 | 1 2 | 79 | | -0.694989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027920 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1232 %
Double Excitation Contribution (+/-): 0.1493 % / 0.7275 %
||T1||/||T2|| : 10.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.684261 |
| 3 2 | 2 2 | 80 | | 0.684261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005360 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005541 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005360 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005541 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004460 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004347 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008432 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005663 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005024 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016428 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008282 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004442 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005851 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006732 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009280 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005024 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016428 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006732 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008282 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009280 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004460 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004347 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008432 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004442 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005851 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005663 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005357 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005605 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005016 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005124 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005605 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005110 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005016 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005124 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007917 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003996 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006439 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007917 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004492 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003996 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005357 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005007 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003901 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006601 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005047 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006199 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005523 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005479 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004605 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004727 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003815 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006229 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006176 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003799 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004061 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005930 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007091 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005596 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005004 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003862 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004220 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003850 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015994 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004423 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006835 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005875 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004169 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004118 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004646 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003931 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005440 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006875 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006235 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008033 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006287 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010788 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003799 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006049 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008909 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004009 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005552 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008917 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004113 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003849 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005007 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003901 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006601 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005047 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006199 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005523 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005479 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004605 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004727 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003815 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006229 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004423 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006835 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005875 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004169 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006176 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003799 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004061 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005930 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007091 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004113 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004220 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005440 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008909 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004009 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004118 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004646 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006875 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006235 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008033 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006287 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010788 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003799 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006049 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005552 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008917 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015994 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004159 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005596 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005004 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003862 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.003746
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4739016147156576
Iter. 1: Coupled cluster CC3 energy : -460.4844899480996219
Iter. 2: Coupled cluster CC3 energy : -460.4848547024852792
Iter. 3: Coupled cluster CC3 energy : -460.4850166603246748
Iter. 4: Coupled cluster CC3 energy : -460.4850220431627577
Iter. 5: Coupled cluster CC3 energy : -460.4850182052289824
Iter. 6: Coupled cluster CC3 energy : -460.4850183998884745
Iter. 7: Coupled cluster CC3 energy : -460.4850184781167854
Iter. 8: Coupled cluster CC3 energy : -460.4850184574998480
Iter. 9: Coupled cluster CC3 energy : -460.4850184572883904
CC3 energy converged to within 0.10D-07 is -460.485018457288
Final 2-norm of the CC vector function: 1.45425991D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.4739016147
Total CC3 energy: -460.4850184573
+--------------------------------------------+
! 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: 108415
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= 0.556095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4894010178 13.3172791283
2 0.5113118495 13.9135031883
3 0.5549682040 15.1014530221
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.995617439482544
@@ 1 2 -459.973706607771703
@@ 1 3 -459.930050253336049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4951 %
Double Excitation Contribution : 5.5049 %
||T1||/||T2|| : 4.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892370 |
| 1 1 | 4 5 | 176 | | 0.196208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9968 %
Double Excitation Contribution : 4.0032 %
||T1||/||T2|| : 4.8970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.686826 |
| 3 3 | 1 2 | 285 | | 0.686826 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8427 %
Double Excitation Contribution : 4.1573 %
||T1||/||T2|| : 4.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.684358 |
| 3 3 | 2 2 | 286 | | -0.684358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.008156
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= 0.554968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489401 13.317292
2 0.511312 13.913516
3 0.554969 15.101476
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.930049397659275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4951 %
Double Excitation Contribution : 5.5049 %
||T1||/||T2|| : 4.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892370 |
| 1 1 | 4 5 | 176 | | 0.196208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9968 %
Double Excitation Contribution : 4.0032 %
||T1||/||T2|| : 4.8970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.686826 |
| 3 3 | 1 2 | 285 | | 0.686826 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8427 %
Double Excitation Contribution : 4.1573 %
||T1||/||T2|| : 4.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.684358 |
| 3 3 | 2 2 | 286 | | -0.684358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.008156
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= 0.511312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489457 13.318810
2 0.511367 13.915001
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.973651548060730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5155 %
Double Excitation Contribution : 5.4845 %
||T1||/||T2|| : 4.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892475 |
| 1 1 | 4 5 | 176 | | 0.196214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054812 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048230 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051361 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0085 %
Double Excitation Contribution : 3.9915 %
||T1||/||T2|| : 4.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.686869 |
| 3 3 | 1 2 | 285 | | 0.686869 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059919 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039958
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489485 13.319560
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.995533602240812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5237 %
Double Excitation Contribution : 5.4763 %
||T1||/||T2|| : 4.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892526 |
| 1 1 | 4 5 | 176 | | 0.196203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054758 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048198 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051281 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046803
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.501684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4326654992 11.7734271334
2 0.4811968325 13.0940318886
3 0.5000411352 13.6068114509
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.052352958079894
@@ 1 2 -460.003821624831687
@@ 1 3 -459.984977322081477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9633 %
||T1||/||T2|| : 8.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.787973 |
| 1 1 | 2 5 | 174 | | -0.301917 |
| 1 1 | 3 5 | 175 | | 0.341977 |
| 1 1 | 4 5 | 176 | | 0.342283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.004444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.3622 % / 0.5721 %
||T1||/||T2|| : 10.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.676175 |
| 3 3 | 1 2 | 285 | | 0.676175 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7969 %
Double Excitation Contribution (+/-): 0.2314 % / 0.9717 %
||T1||/||T2|| : 9.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689698 |
| 3 3 | 1 2 | 285 | | -0.689698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021937
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= 0.500041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432665 11.773402
2 0.481196 13.094018
3 0.500041 13.606795
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.984977944095419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9633 %
||T1||/||T2|| : 8.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.787973 |
| 1 1 | 2 5 | 174 | | -0.301917 |
| 1 1 | 3 5 | 175 | | 0.341977 |
| 1 1 | 4 5 | 176 | | 0.342283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.004444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.3622 % / 0.5721 %
||T1||/||T2|| : 10.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.676175 |
| 3 3 | 1 2 | 285 | | 0.676175 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7969 %
Double Excitation Contribution (+/-): 0.2314 % / 0.9717 %
||T1||/||T2|| : 9.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689698 |
| 3 3 | 1 2 | 285 | | -0.689698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021937
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= 0.481196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432680 11.773833
2 0.481210 13.094379
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.003808876891412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.2709 % / 0.9622 %
||T1||/||T2|| : 8.9497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.787999 |
| 1 1 | 2 5 | 174 | | -0.301912 |
| 1 1 | 3 5 | 175 | | 0.341964 |
| 1 1 | 4 5 | 176 | | 0.342268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005323 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012815 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005452 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012777 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019102 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011422 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011930 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007783 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005009 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005799 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007301 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004779 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006897 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004902 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006908 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007614 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005135 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004628 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005448 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009631 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004679 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007149 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005820 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007444 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010896 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008958 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005752 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009953 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005218 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005263 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006773 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009837 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005399 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009156 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018777 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008777 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008020 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004749 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008046 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008796 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017455 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019848 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011674 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007956 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009069 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005479 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004623 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004455 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005485 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006281 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005884 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009145 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007167 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009156 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018777 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008777 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008020 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004749 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008046 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008796 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017455 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019848 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011674 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007956 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009069 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005479 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004623 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004455 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005485 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006281 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005884 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009145 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007167 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005022 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008674 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005496 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005558 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004495 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006049 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004586 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005658 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006432 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006529 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006790 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005658 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005884 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006790 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011810 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005569 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004727 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004449 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011810 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004727 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004449 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005022 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005658 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005884 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006790 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008674 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005496 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005558 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004495 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006049 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004586 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005658 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006432 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006529 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006790 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011810 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004727 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004449 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011810 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005569 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004727 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.004442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0668 %
Double Excitation Contribution (+/-): 0.3617 % / 0.5715 %
||T1||/||T2|| : 10.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.676181 |
| 3 3 | 1 2 | 285 | | 0.676181 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019321
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432719 11.774894
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.052299043979531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7706 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9595 %
||T1||/||T2|| : 8.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.788057 |
| 1 1 | 2 5 | 174 | | -0.301895 |
| 1 1 | 3 5 | 175 | | 0.341938 |
| 1 1 | 4 5 | 176 | | 0.342246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005318 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012787 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005443 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012757 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019071 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011406 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011913 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007780 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005006 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005796 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007296 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004773 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006890 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004898 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006898 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007606 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005129 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004624 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005442 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009621 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004675 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007140 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005817 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007429 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010870 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008939 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005747 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009947 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005216 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005260 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006765 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009828 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005395 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009138 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018745 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005442 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008775 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008012 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004742 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008036 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008786 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017390 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019779 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011643 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007947 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009060 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005465 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004616 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004443 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005475 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006270 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005876 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009130 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007154 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009138 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018745 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005442 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008775 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008012 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004742 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008036 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008786 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017390 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019779 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011643 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007947 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009060 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005465 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004616 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004443 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005475 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006270 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005876 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009130 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007154 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005017 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008661 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005493 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005546 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004486 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006038 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004580 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005648 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006419 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006523 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006782 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005648 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005876 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006782 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011781 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005561 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004436 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005286 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004720 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004442 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011781 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004436 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005286 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004720 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004442 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005017 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005648 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005876 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006782 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008661 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005493 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005546 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004486 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006038 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004580 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005648 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006419 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006523 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006782 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011781 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004720 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004442 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004436 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005286 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011781 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005561 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004436 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005286 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004720 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.004435
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.478490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3262834839 8.8786252429
2 0.4264987904 11.6056224505
3 0.4758295119 12.9479796666
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.158734973346895
@@ 2 2 -460.058519666894085
@@ 2 3 -460.009188945394783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9542 %
Double Excitation Contribution : 5.0458 %
||T1||/||T2|| : 4.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.904799 |
| 1 2 | 2 2 | 160 | | -0.196319 |
| 1 2 | 4 2 | 162 | | 0.247436 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071472 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2221 %
Double Excitation Contribution : 4.7779 %
||T1||/||T2|| : 4.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.273662 |
| 1 2 | 2 2 | 160 | | -0.530101 |
| 1 2 | 3 2 | 161 | | 0.743354 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.781393 |
| 1 2 | 3 2 | 161 | | 0.568498 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056107 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
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= 0.475830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326285 8.878671
2 0.426501 11.605674
3 0.475831 12.948017
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.009187561982287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9542 %
Double Excitation Contribution : 5.0458 %
||T1||/||T2|| : 4.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.904802 |
| 1 2 | 2 2 | 160 | | -0.196312 |
| 1 2 | 4 2 | 162 | | 0.247435 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071473 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2221 %
Double Excitation Contribution : 4.7779 %
||T1||/||T2|| : 4.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.273649 |
| 1 2 | 2 2 | 160 | | -0.530109 |
| 1 2 | 3 2 | 161 | | 0.743352 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.781387 |
| 1 2 | 3 2 | 161 | | 0.568508 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056106 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
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= 0.426501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326351 8.880472
2 0.426562 11.607336
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.058456677656977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9735 %
Double Excitation Contribution : 5.0265 %
||T1||/||T2|| : 4.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.904950 |
| 1 2 | 2 2 | 160 | | -0.196248 |
| 1 2 | 4 2 | 162 | | 0.247387 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045236 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071219 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2379 %
Double Excitation Contribution : 4.7621 %
||T1||/||T2|| : 4.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.273617 |
| 1 2 | 2 2 | 160 | | -0.530189 |
| 1 2 | 3 2 | 161 | | 0.743412 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326479 8.883948
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326479 8.883946
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.158539432096177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0086 %
Double Excitation Contribution : 4.9914 %
||T1||/||T2|| : 4.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.905193 |
| 1 2 | 2 2 | 160 | | -0.196172 |
| 1 2 | 4 2 | 162 | | 0.247350 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.044880 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070761 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.054610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194945
Printed all double excitations greater than 0.044683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.470544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074848898 8.3670894746
2 0.4016948751 10.9306735809
3 0.4684166649 12.7462658382
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.177533567507112
@@ 2 2 -460.083323582212415
@@ 2 3 -460.016601792414122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
||T1||/||T2|| : 8.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.872677 |
| 1 2 | 2 2 | 160 | | -0.270265 |
| 1 2 | 3 2 | 161 | | 0.230207 |
| 1 2 | 4 2 | 162 | | 0.299945 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033200 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
||T1||/||T2|| : 9.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.371976 |
| 1 2 | 2 2 | 160 | | -0.465026 |
| 1 2 | 3 2 | 161 | | 0.766482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005633 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005461 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010250 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009858 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012241 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004962 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007134 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005408 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004412 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006896 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
||T1||/||T2|| : 8.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.815254 |
| 1 2 | 3 2 | 161 | | 0.540727 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
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= 0.468417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307484 8.367055
2 0.401694 10.930643
3 0.468415 12.746222
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.016603407155628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
||T1||/||T2|| : 8.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.872683 |
| 1 2 | 2 2 | 160 | | -0.270256 |
| 1 2 | 3 2 | 161 | | 0.230196 |
| 1 2 | 4 2 | 162 | | 0.299943 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033201 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
||T1||/||T2|| : 9.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.371960 |
| 1 2 | 2 2 | 160 | | -0.465035 |
| 1 2 | 3 2 | 161 | | 0.766483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005632 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005462 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010249 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009857 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012240 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004963 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007133 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005407 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004411 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006895 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
||T1||/||T2|| : 8.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.815250 |
| 1 2 | 3 2 | 161 | | 0.540734 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
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= 0.401694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307556 8.369022
2 0.401754 10.932286
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.083264318109741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.2624 % / 1.0654 %
||T1||/||T2|| : 8.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.872783 |
| 1 2 | 2 2 | 160 | | -0.270205 |
| 1 2 | 3 2 | 161 | | 0.230118 |
| 1 2 | 4 2 | 162 | | 0.299876 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033039 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.2561 % / 0.9485 %
||T1||/||T2|| : 9.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | -0.371907 |
| 1 2 | 2 2 | 160 | | -0.465088 |
| 1 2 | 3 2 | 161 | | 0.766515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006848 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005832 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005620 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007611 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005453 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011968 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005999 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006940 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004988 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005319 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006298 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004409 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010167 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004459 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012796 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009811 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005298 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009852 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004631 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006868 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006403 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011445 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004948 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006942 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005769 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016132 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005301 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012180 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006513 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004946 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005979 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004749 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008668 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005670 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005357 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018317 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008619 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008425 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005786 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005394 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004570 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009488 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005907 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007503 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005907 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008718 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004685 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006943 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004955 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006154 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006212 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007253 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005317 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008186 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018729 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007002 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008803 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014689 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019432 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006643 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008352 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007118 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008139 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006722 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012197 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010316 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005860 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004899 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013618 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011331 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007163 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005706 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004757 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007492 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019712 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005380 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009728 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005786 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007535 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009332 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006719 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015340 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006267 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007770 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005607 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005397 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004531 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013345 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005645 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005528 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004744 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005096 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005103 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005014 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005978 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006334 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006159 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007535 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009332 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006719 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015340 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007770 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005317 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008186 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008718 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007004 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004875 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004426 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004409 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007163 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006267 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004757 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004749 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007402 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004876 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005786 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008500 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005389 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004788 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006875 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.004390
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307653 8.371664
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.177365466483025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6811 %
Double Excitation Contribution (+/-): 0.2603 % / 1.0586 %
||T1||/||T2|| : 8.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.872894 |
| 1 2 | 2 2 | 160 | | -0.270152 |
| 1 2 | 3 2 | 161 | | 0.230005 |
| 1 2 | 4 2 | 162 | | 0.299828 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032836 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.478490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3262834839 8.8786252429
2 0.4264987904 11.6056224505
3 0.4758295119 12.9479796666
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.158734973346895
@@ 3 2 -460.058519666893972
@@ 3 3 -460.009188945394726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9542 %
Double Excitation Contribution : 5.0458 %
||T1||/||T2|| : 4.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.904799 |
| 1 3 | 2 2 | 182 | | -0.196319 |
| 1 3 | 4 2 | 184 | | 0.247436 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071472 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2221 %
Double Excitation Contribution : 4.7779 %
||T1||/||T2|| : 4.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.273662 |
| 1 3 | 2 2 | 182 | | -0.530101 |
| 1 3 | 3 2 | 183 | | 0.743354 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.781393 |
| 1 3 | 3 2 | 183 | | 0.568498 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056107 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068647 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
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= 0.475830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326285 8.878671
2 0.426501 11.605674
3 0.475831 12.948017
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.009187561982060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9542 %
Double Excitation Contribution : 5.0458 %
||T1||/||T2|| : 4.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.904802 |
| 1 3 | 2 2 | 182 | | -0.196312 |
| 1 3 | 4 2 | 184 | | 0.247435 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071473 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2221 %
Double Excitation Contribution : 4.7779 %
||T1||/||T2|| : 4.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.273649 |
| 1 3 | 2 2 | 182 | | -0.530109 |
| 1 3 | 3 2 | 183 | | 0.743352 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.781387 |
| 1 3 | 3 2 | 183 | | 0.568508 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056106 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068646 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
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= 0.426501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326351 8.880472
2 0.426562 11.607336
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.058456677656864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9735 %
Double Excitation Contribution : 5.0265 %
||T1||/||T2|| : 4.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.904950 |
| 1 3 | 2 2 | 182 | | -0.196248 |
| 1 3 | 4 2 | 184 | | 0.247387 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071219 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045236 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2379 %
Double Excitation Contribution : 4.7621 %
||T1||/||T2|| : 4.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.273617 |
| 1 3 | 2 2 | 182 | | -0.530189 |
| 1 3 | 3 2 | 183 | | 0.743412 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326479 8.883948
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326479 8.883946
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.158539432095893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0086 %
Double Excitation Contribution : 4.9914 %
||T1||/||T2|| : 4.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.905193 |
| 1 3 | 2 2 | 182 | | -0.196172 |
| 1 3 | 4 2 | 184 | | 0.247350 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070761 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.044880 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.054610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194945
Printed all double excitations greater than 0.044683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.470544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074848898 8.3670894746
2 0.4016948751 10.9306735809
3 0.4684166649 12.7462658382
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.177533567507055
@@ 3 2 -460.083323582212472
@@ 3 3 -460.016601792413951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
||T1||/||T2|| : 8.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.872677 |
| 1 3 | 2 2 | 182 | | -0.270265 |
| 1 3 | 3 2 | 183 | | 0.230207 |
| 1 3 | 4 2 | 184 | | 0.299945 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033200 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
||T1||/||T2|| : 9.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.371976 |
| 1 3 | 2 2 | 182 | | -0.465026 |
| 1 3 | 3 2 | 183 | | 0.766482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005633 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005461 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012241 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004962 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010250 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009858 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005408 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004412 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006896 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007134 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
||T1||/||T2|| : 8.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.815254 |
| 1 3 | 3 2 | 183 | | 0.540727 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
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= 0.468417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307484 8.367055
2 0.401694 10.930643
3 0.468415 12.746222
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.016603407155344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0706 %
||T1||/||T2|| : 8.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.872683 |
| 1 3 | 2 2 | 182 | | -0.270256 |
| 1 3 | 3 2 | 183 | | 0.230196 |
| 1 3 | 4 2 | 184 | | 0.299943 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033201 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9529 %
||T1||/||T2|| : 9.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.371960 |
| 1 3 | 2 2 | 182 | | -0.465035 |
| 1 3 | 3 2 | 183 | | 0.766483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005632 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005462 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012240 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004963 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010249 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009857 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005407 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004411 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006895 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007133 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.3027 % / 1.1093 %
||T1||/||T2|| : 8.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.815250 |
| 1 3 | 3 2 | 183 | | 0.540734 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
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= 0.401694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307556 8.369022
2 0.401754 10.932286
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.083264318109741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.2624 % / 1.0654 %
||T1||/||T2|| : 8.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.872783 |
| 1 3 | 2 2 | 182 | | -0.270205 |
| 1 3 | 3 2 | 183 | | 0.230118 |
| 1 3 | 4 2 | 184 | | 0.299876 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033039 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.2561 % / 0.9485 %
||T1||/||T2|| : 9.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | -0.371907 |
| 1 3 | 2 2 | 182 | | -0.465088 |
| 1 3 | 3 2 | 183 | | 0.766515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006848 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007535 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009332 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006719 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015340 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007770 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005317 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008186 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005620 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005832 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007611 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005453 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011968 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005999 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006940 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007004 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004875 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004426 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004988 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005319 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006298 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004409 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018729 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007002 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008803 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011445 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006942 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005769 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013345 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005645 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005528 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013618 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011331 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007163 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005706 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004757 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016132 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005301 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012180 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006513 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004946 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005979 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004749 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008668 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005670 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005357 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004570 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007770 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004744 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005096 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004685 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006943 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004955 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005103 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005014 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005978 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006334 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006159 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007253 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010167 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004459 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012796 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009811 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005298 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005907 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019432 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008352 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008139 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009852 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004631 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006868 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006722 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012197 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010316 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005860 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004899 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019712 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009728 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005786 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018317 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008619 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008425 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005786 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005394 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009488 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005907 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007503 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007535 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009332 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006719 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015340 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006267 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005397 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004531 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006154 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005317 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008186 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004409 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007163 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006267 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004757 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004749 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005786 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014689 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006403 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007492 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008718 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008500 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005607 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005389 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004788 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007402 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008718 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006875 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006643 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004948 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006212 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007118 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005380 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004876 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.004390
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307653 8.371664
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.177365466483025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6811 %
Double Excitation Contribution (+/-): 0.2603 % / 1.0586 %
||T1||/||T2|| : 8.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.872894 |
| 1 3 | 2 2 | 182 | | -0.270152 |
| 1 3 | 3 2 | 183 | | 0.230005 |
| 1 3 | 4 2 | 184 | | 0.299828 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032836 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.551393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5113175334 13.9136578535
2 0.5147058944 14.0058598469
3 0.5502451190 14.9729313415
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.973700923931403
@@ 4 2 -459.970312562916604
@@ 4 3 -459.934773338335560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2160 %
Double Excitation Contribution : 4.7840 %
||T1||/||T2|| : 4.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.684027 |
| 3 2 | 1 2 | 79 | | 0.684027 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682772 |
| 3 2 | 1 2 | 79 | | -0.682772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6267 %
Double Excitation Contribution : 4.3733 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.680699 |
| 3 2 | 2 2 | 80 | | -0.680699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015726 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015726 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.008365
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= 0.550245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511318 13.913681
2 0.514707 14.005878
3 0.550246 14.972955
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.934772468657627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2160 %
Double Excitation Contribution : 4.7840 %
||T1||/||T2|| : 4.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.684027 |
| 3 2 | 1 2 | 79 | | 0.684027 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682772 |
| 3 2 | 1 2 | 79 | | -0.682772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6267 %
Double Excitation Contribution : 4.3733 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.680700 |
| 3 2 | 2 2 | 80 | | -0.680700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015727 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015727 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.008365
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= 0.514707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511362 13.914880
2 0.514744 14.006890
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.970274702185577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2283 %
Double Excitation Contribution : 4.7717 %
||T1||/||T2|| : 4.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.684071 |
| 3 2 | 1 2 | 79 | | 0.684071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4086 %
Double Excitation Contribution : 4.5914 %
||T1||/||T2|| : 4.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682815 |
| 3 2 | 1 2 | 79 | | -0.682815 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053003 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053003 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053003 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042855
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511365 13.914948
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.973653499267868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2283 %
Double Excitation Contribution : 4.7717 %
||T1||/||T2|| : 4.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.684071 |
| 3 2 | 1 2 | 79 | | 0.684071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.528222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5000167194 13.6061470625
2 0.5156489618 14.0315220180
3 0.5277896558 14.3618871056
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.985001737907396
@@ 4 2 -459.969369495450565
@@ 4 3 -459.957228801505210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
||T1||/||T2|| : 9.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689693 |
| 3 2 | 1 2 | 79 | | 0.689693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5677 %
Double Excitation Contribution (+/-): 0.2501 % / 1.1822 %
||T1||/||T2|| : 8.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.694206 |
| 3 2 | 1 2 | 79 | | -0.694206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9747 %
Double Excitation Contribution (+/-): 0.1791 % / 0.8462 %
||T1||/||T2|| : 9.8250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.684387 |
| 3 2 | 2 2 | 80 | | 0.684387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004787 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004787 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006054 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006054 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004072 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004072 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.004050
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= 0.527790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500017 13.606142
2 0.515649 14.031517
3 0.527790 14.361887
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.957228805845489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
||T1||/||T2|| : 9.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689693 |
| 3 2 | 1 2 | 79 | | 0.689693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5677 %
Double Excitation Contribution (+/-): 0.2501 % / 1.1822 %
||T1||/||T2|| : 8.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.694206 |
| 3 2 | 1 2 | 79 | | -0.694206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9747 %
Double Excitation Contribution (+/-): 0.1791 % / 0.8462 %
||T1||/||T2|| : 9.8250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.684388 |
| 3 2 | 2 2 | 80 | | 0.684388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004788 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004788 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006053 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006053 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004071 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004071 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.004050
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= 0.515649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500012 13.606012
2 0.515662 14.031886
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.969356135176440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9736 %
||T1||/||T2|| : 9.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689693 |
| 3 2 | 1 2 | 79 | | 0.689693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5689 %
Double Excitation Contribution (+/-): 0.2499 % / 1.1812 %
||T1||/||T2|| : 8.2993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.694211 |
| 3 2 | 1 2 | 79 | | -0.694211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031030 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023926
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500044 13.606876
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.984974934494062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7969 %
Double Excitation Contribution (+/-): 0.2313 % / 0.9718 %
||T1||/||T2|| : 9.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689703 |
| 3 2 | 1 2 | 79 | | 0.689703 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025412 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021937
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1034257085
Total MP2 energy: -460.4590069783
Total CC2 energy: -460.4601935482
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4953016 | 13.47784 | 108706.145 | 96.73 |
| ^1A1 | 2 | 0.5165910 | 14.05716 | 113378.624 | 97.51 |
| ^1A1 | 3 | 0.5609517 | 15.26427 | 123114.666 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4372920 | 11.89932 | 95974.490 | 99.23 |
| ^3A1 | 2 | 0.4836262 | 13.16014 | 106143.688 | 99.36 |
| ^3A1 | 3 | 0.5039038 | 13.71192 | 110594.099 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 |
| ^1B1 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 |
| ^1B1 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 |
| ^3B1 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 |
| ^3B1 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 |
| ^1B2 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 |
| ^1B2 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 |
| ^3B2 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 |
| ^3B2 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5165910 | 14.05716 | 113378.617 | 97.00 |
| ^1A2 | 2 | 0.5200060 | 14.15008 | 114128.120 | 97.16 |
| ^1A2 | 3 | 0.5572461 | 15.16344 | 122301.388 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5039035 | 13.71191 | 110594.044 | 99.19 |
| ^3A2 | 2 | 0.5211615 | 14.18152 | 114381.720 | 99.07 |
| ^3A2 | 3 | 0.5323514 | 14.48602 | 116837.621 | 99.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9648919011
2 ^1A1 -459.9436025216
3 ^1A1 -459.8992418522
1 ^3A1 -460.0229015923
2 ^3A1 -459.9765673161
3 ^3A1 -459.9562897505
1 ^1B1 -460.1294216430
2 ^1B1 -460.0284068385
3 ^1B1 -459.9795978252
1 ^3B1 -460.1492640904
2 ^3B1 -460.0549184381
3 ^3B1 -459.9878943767
1 ^1B2 -460.1294216430
2 ^1B2 -460.0284068385
3 ^1B2 -459.9795978252
1 ^3B2 -460.1492640904
2 ^3B2 -460.0549184381
3 ^3B2 -459.9878943767
1 ^1A2 -459.9436025529
2 ^1A2 -459.9401875689
3 ^1A2 -459.9029474157
1 ^3A2 -459.9562900006
2 ^3A2 -459.9390320782
3 ^3A2 -459.9278421718
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.4601935482
Total CCSD energy: -460.4739016147
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4919954 | 13.38787 | 107980.498 | 95.59 |
| ^1A1 | 2 | 0.5135340 | 13.97397 | 112707.680 | 96.66 |
| ^1A1 | 3 | 0.5560948 | 15.13211 | 122048.703 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4335678 | 11.79798 | 95157.135 | 98.99 |
| ^3A1 | 2 | 0.4820751 | 13.11793 | 105803.244 | 99.22 |
| ^3A1 | 3 | 0.5016836 | 13.65151 | 110106.821 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 |
| ^1B1 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 |
| ^1B1 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 |
| ^3B1 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 |
| ^3B1 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 |
| ^1B2 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 |
| ^1B2 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 |
| ^3B2 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 |
| ^3B2 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5135338 | 13.97397 | 112707.646 | 96.03 |
| ^1A2 | 2 | 0.5168857 | 14.06518 | 113443.308 | 96.23 |
| ^1A2 | 3 | 0.5513929 | 15.00416 | 121016.746 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5016827 | 13.65148 | 110106.622 | 99.01 |
| ^3A2 | 2 | 0.5174563 | 14.08070 | 113568.528 | 98.83 |
| ^3A2 | 3 | 0.5282218 | 14.37365 | 115931.285 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9819062587
2 ^1A1 -459.9603676331
3 ^1A1 -459.9178068010
1 ^3A1 -460.0403338034
2 ^3A1 -459.9918265608
3 ^3A1 -459.9722180195
1 ^1B1 -460.1448501259
2 ^1B1 -460.0452745429
3 ^1B1 -459.9954111695
1 ^3B1 -460.1646420149
2 ^3B1 -460.0709133173
3 ^3B1 -460.0033575322
1 ^1B2 -460.1448501259
2 ^1B2 -460.0452745429
3 ^1B2 -459.9954111695
1 ^3B2 -460.1646420149
2 ^3B2 -460.0709133173
3 ^3B2 -460.0033575322
1 ^1A2 -459.9603677902
2 ^1A2 -459.9570158682
3 ^1A2 -459.9225087446
1 ^3A2 -459.9722189275
2 ^3A2 -459.9564453202
3 ^3A2 -459.9456798082
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.4739016147
Total CC3 energy: -460.4850184573
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4894849 | 13.31956 | 107429.507 | 94.52 |
| ^1A1 | 2 | 0.5113669 | 13.91500 | 112232.063 | 96.01 |
| ^1A1 | 3 | 0.5549691 | 15.10148 | 121801.629 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4327194 | 11.77489 | 94970.933 | 98.77 |
| ^3A1 | 2 | 0.4812096 | 13.09438 | 105613.294 | 99.07 |
| ^3A1 | 3 | 0.5000405 | 13.60679 | 109746.206 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 |
| ^1B1 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 |
| ^1B1 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 |
| ^3B1 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 |
| ^3B1 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 |
| ^1B2 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 |
| ^1B2 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 |
| ^3B2 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 |
| ^3B2 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5113650 | 13.91495 | 112231.635 | 95.23 |
| ^1A2 | 2 | 0.5147438 | 14.00689 | 112973.195 | 95.41 |
| ^1A2 | 3 | 0.5502460 | 14.97296 | 120765.034 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5000435 | 13.60688 | 109746.867 | 98.80 |
| ^3A2 | 2 | 0.5156623 | 14.03189 | 113174.797 | 98.57 |
| ^3A2 | 3 | 0.5277897 | 14.36189 | 115836.438 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9955336022
2 ^1A1 -459.9736515481
3 ^1A1 -459.9300493977
1 ^3A1 -460.0522990440
2 ^3A1 -460.0038088769
3 ^3A1 -459.9849779441
1 ^1B1 -460.1585394321
2 ^1B1 -460.0584566777
3 ^1B1 -460.0091875620
1 ^3B1 -460.1773654665
2 ^3B1 -460.0832643181
3 ^3B1 -460.0166034072
1 ^1B2 -460.1585394321
2 ^1B2 -460.0584566777
3 ^1B2 -460.0091875620
1 ^3B2 -460.1773654665
2 ^3B2 -460.0832643181
3 ^3B2 -460.0166034072
1 ^1A2 -459.9736534993
2 ^1A2 -459.9702747022
3 ^1A2 -459.9347724687
1 ^3A2 -459.9849749345
2 ^3A2 -459.9693561352
3 ^3A2 -459.9572288058
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 41387.461 10819.112
Date and time (Linux) : Wed Jan 22 22:14:55 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 29 minutes 51 seconds
Total wall time used in DALTON: 3 hours 0 minutes 20 seconds
Date and time (Linux) : Wed Jan 22 22:14:55 2020
Host name : nazare070.cluster
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