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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 2.300
*******************************************************************
*********** 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 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 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 -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 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 -1.14024993 -2.89822604 -9.66744146
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 1.89 seconds
Total CPU time used in HERMIT: 2.22 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
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
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 -460.006202609 1.62D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003506
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.102338769 3.15D-01 -9.61D-02 5 2 2 0
Virial theorem: -V/T = 1.998863
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.108972451 8.91D-02 -6.63D-03 5 2 2 0
Virial theorem: -V/T = 2.000084
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.109708036 2.43D-02 -7.36D-04 5 2 2 0
Virial theorem: -V/T = 1.999753
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.109806226 5.20D-03 -9.82D-05 5 2 2 0
Virial theorem: -V/T = 1.999789
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.109811007 1.07D-03 -4.78D-06 5 2 2 0
Virial theorem: -V/T = 1.999792
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.109811193 3.00D-04 -1.86D-07 5 2 2 0
Virial theorem: -V/T = 1.999794
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.109811208 7.85D-05 -1.50D-08 5 2 2 0
Virial theorem: -V/T = 1.999793
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.109811209 8.25D-06 -7.95D-10 5 2 2 0
Virial theorem: -V/T = 1.999793
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.109811209 8.07D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.109811208963 8.07D-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 -104.84533992 -10.57228187 -8.03970436 -1.12839609 -0.63762052
0.10829774 0.24658190 0.26335990 0.41862723 0.51552793
0.71093175 0.93951424 1.07075891 1.08326552 1.47382975
1.51025628 1.54858475 1.57693250 2.17733457 2.26446056
2.36996271 2.43835836 2.66358186 3.15423864 3.93729282
2 B1 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
8.35006238 8.68002610
3 B2 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
8.35006238 8.68002610
4 A2 0.51552793 1.47382975 1.51025628 2.36996271 3.93729282
4.00845585 4.10515530 4.34101953 6.91162755 8.23718101
8.71120320
E(LUMO) : 0.10829774 au (symmetry 1)
- E(HOMO) : -0.47825129 au (symmetry 2)
------------------------------------------
gap : 0.58654903 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.363 0.369
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.109811208963
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.501115556789
@ Final gradient norm: 0.000000806602
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 -0.0011 -0.0029 0.4430 0.6985 -0.3275 -0.1315
2 H :s 0.0002 0.0003 0.0011 -0.0226 -0.0299 -0.1243 0.3304
3 H :s 0.0002 0.0002 0.0035 -0.1503 -0.1322 0.1345 -1.6963
4 H :s 0.0000 0.0006 0.0008 -0.1209 -0.1591 -2.5873 0.6933
5 H :pz -0.0001 -0.0001 -0.0004 0.0052 0.0046 -0.0527 -0.0174
6 H :pz 0.0006 0.0002 0.0015 0.0119 0.0138 0.2022 0.1483
7 H :pz 0.0001 -0.0002 0.0010 0.0104 0.0076 -0.3766 0.0814
10 H :dzz -0.0000 -0.0001 -0.0001 0.0020 0.0019 -0.0034 0.0113
11 H :dxx 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
12 H :dyy 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
13 H :dzz 0.0001 -0.0001 0.0003 0.0037 0.0017 -0.0779 0.1804
14 H :fxxz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
15 H :fyyz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
16 H :fzzz -0.0000 -0.0001 -0.0001 0.0005 0.0005 -0.0261 0.0003
17 Cl :s 1.0002 -0.0001 -0.0000 -0.0000 -0.0003 0.0004 -0.0036
18 Cl :s 0.0023 -1.0042 0.0017 -0.0059 -0.0097 0.0157 -0.0582
19 Cl :s 0.0059 -0.0133 -0.0076 0.9126 -0.3252 0.2823 0.0092
20 Cl :s 0.0012 0.0095 -0.0006 0.0235 0.0307 -0.2487 1.2090
21 Cl :s -0.0037 -0.0167 -0.0004 -0.0461 -0.0173 -0.5254 -0.8305
22 Cl :s -0.0015 0.0010 0.0018 -0.0486 -0.1974 3.5344 -2.5500
23 Cl :pz -0.0030 -0.0045 0.9889 0.0095 0.0160 0.1536 0.3780
24 Cl :pz -0.0101 -0.0254 -0.0354 -0.1027 -0.7549 0.2422 1.3594
25 Cl :pz 0.0059 0.0168 0.0224 -0.0063 -0.0145 -0.6792 -2.2995
26 Cl :pz 0.0060 0.0145 0.0255 0.0215 0.0347 0.7802 5.0466
27 Cl :pz 0.0023 0.0059 0.0075 0.0210 0.0689 -1.3360 -2.0413
28 Cl :dxx -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
29 Cl :dyy -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
30 Cl :dzz -0.0006 0.0007 -0.0008 0.0108 0.0288 -0.0249 -0.0263
31 Cl :dxx -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
32 Cl :dyy -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
33 Cl :dzz 0.0001 0.0041 0.0040 -0.0033 -0.0186 0.0215 0.1807
34 Cl :dxx -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
35 Cl :dyy -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
36 Cl :dzz -0.0001 0.0012 -0.0004 0.0094 0.0393 -0.1348 0.4614
37 Cl :fxxz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
38 Cl :fyyz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
40 Cl :fxxz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
41 Cl :fyyz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0024 -0.0048 -0.1682 -0.5956
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
44 Cl :g500 -0.0000 0.0013 0.0002 -0.0012 -0.0044 0.0024 0.0309
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0021 0.0053 -0.0054 -0.0117
Orbital 8 9 10 11 12 13 14
1 H :s 0.1792 0.2745 0.0000 -0.5792 0.2928 2.0374 0.2048
2 H :s -0.1332 -0.1191 -0.0000 -0.3122 0.2768 1.9118 0.0812
3 H :s -0.0420 -0.9585 -0.0000 2.7918 4.8290 0.9631 -11.2638
4 H :s 0.8005 -3.8600 -0.0000 -0.3554 -0.5889 0.8967 -2.6100
5 H :pz -0.0568 -0.1499 0.0000 -0.5078 -0.0739 -0.4259 -0.2682
6 H :pz 0.1738 0.5351 -0.0000 1.7613 0.3944 2.0526 0.8534
7 H :pz -0.5139 -1.1886 -0.0000 -1.2722 2.2400 2.3155 -6.2028
8 H :dxx -0.0030 -0.0051 -0.0002 -0.0078 0.0036 0.0196 -0.0038
9 H :dyy -0.0030 -0.0051 0.0002 -0.0078 0.0036 0.0196 -0.0038
10 H :dzz -0.0035 0.0042 -0.0000 -0.0168 0.0012 0.0359 0.0293
11 H :dxx -0.0464 -0.0289 -0.0012 -0.1231 0.0255 0.4652 0.1937
12 H :dyy -0.0464 -0.0289 0.0012 -0.1231 0.0255 0.4652 0.1937
13 H :dzz -0.0764 -0.0606 -0.0000 -0.2484 0.2128 0.8937 -0.2408
14 H :fxxz -0.0211 -0.0581 0.0003 -0.1825 -0.0248 -0.1474 -0.1084
15 H :fyyz -0.0211 -0.0581 -0.0003 -0.1825 -0.0248 -0.1474 -0.1084
16 H :fzzz -0.0233 -0.0599 0.0000 -0.2019 -0.0143 -0.1209 -0.1292
17 Cl :s -0.0122 0.0070 0.0000 -0.0039 0.0274 -0.0057 0.0144
18 Cl :s -0.2095 0.1173 0.0000 -0.0723 0.5213 -0.1217 0.2853
19 Cl :s -0.3875 0.0365 0.0000 -0.2591 1.9464 -0.5380 1.1211
20 Cl :s 4.0959 -3.0947 -0.0000 1.9200 -9.9223 3.1632 -7.8027
21 Cl :s -1.0386 -0.0725 0.0000 -0.9148 8.3238 -5.4297 12.0554
22 Cl :s -12.1579 14.1105 0.0000 -4.4412 14.3108 -5.6663 15.2073
23 Cl :pz 0.1001 0.6414 -0.0000 -0.1936 -0.1866 0.8096 0.5138
24 Cl :pz 0.6924 2.7307 -0.0000 -0.5761 -0.2332 2.8285 1.2529
25 Cl :pz -0.5954 -3.0791 0.0000 1.5327 1.9248 -5.1317 -3.4185
26 Cl :pz 0.8992 4.8912 -0.0000 -3.8731 -2.0936 14.2866 1.5007
27 Cl :pz 0.1214 -3.9081 0.0000 1.4027 0.7250 -0.6433 -3.3969
28 Cl :dxx 0.0946 -0.0842 -0.0681 0.0956 -0.2767 0.0247 -0.1640
29 Cl :dyy 0.0946 -0.0842 0.0681 0.0956 -0.2767 0.0247 -0.1640
30 Cl :dzz 0.1633 -0.0621 0.0000 -0.0881 -0.2343 0.1134 -0.1224
31 Cl :dxx 0.5643 -0.4334 -0.0525 0.2289 -1.3100 0.5390 -1.0756
32 Cl :dyy 0.5643 -0.4334 0.0525 0.2289 -1.3100 0.5390 -1.0756
33 Cl :dzz 0.5302 -0.3827 -0.0000 0.4683 -1.4778 0.0827 -0.9533
34 Cl :dxx 1.9565 -1.9490 -0.4870 1.1041 -3.4158 1.2642 -2.5912
35 Cl :dyy 1.9565 -1.9490 0.4870 1.1041 -3.4158 1.2642 -2.5912
36 Cl :dzz 2.2776 -1.2076 -0.0000 0.1469 -4.9326 -1.1077 0.1032
37 Cl :fxxz -0.0056 -0.0219 -0.0005 0.0246 0.0306 -0.0487 -0.0330
38 Cl :fyyz -0.0056 -0.0219 0.0005 0.0246 0.0306 -0.0487 -0.0330
39 Cl :fzzz -0.0095 -0.0127 -0.0000 -0.0119 0.0309 -0.0089 -0.0476
40 Cl :fxxz -0.1462 -0.6799 0.0073 0.4297 0.5332 -1.5160 -0.8023
41 Cl :fyyz -0.1462 -0.6799 -0.0073 0.4297 0.5332 -1.5160 -0.8023
42 Cl :fzzz -0.1940 -0.7725 0.0000 0.4632 0.7581 -1.1355 -1.1796
43 Cl :g500 0.0284 -0.0194 0.0084 0.0158 -0.0783 0.0021 -0.0482
44 Cl :g500 0.0569 -0.0388 -0.0000 0.0317 -0.1566 0.0043 -0.0963
45 Cl :g500 0.0646 -0.0509 0.0067 0.0147 -0.1324 0.0610 -0.0950
46 Cl :g500 0.0284 -0.0194 -0.0084 0.0158 -0.0783 0.0021 -0.0482
47 Cl :g500 0.0646 -0.0509 -0.0067 0.0147 -0.1324 0.0610 -0.0950
48 Cl :g500 0.0423 -0.0257 0.0000 0.0047 -0.0746 0.0003 -0.0161
Orbital 15
11 H :dxx -0.0215
12 H :dyy 0.0215
28 Cl :dxx -0.4597
29 Cl :dyy 0.4597
31 Cl :dxx 0.8033
32 Cl :dyy -0.8033
34 Cl :dxx 0.5153
35 Cl :dyy -0.5153
40 Cl :fxxz 0.0353
41 Cl :fyyz -0.0353
43 Cl :g500 -0.1493
45 Cl :g500 -0.1496
46 Cl :g500 0.1493
47 Cl :g500 0.1496
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
2 H :px 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
3 H :px -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
4 H :dxz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
5 H :dxz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
6 H :fxxx -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
7 H :fxyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
8 H :fxzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
9 Cl :px -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
10 Cl :px 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
11 Cl :px -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
12 Cl :px -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
13 Cl :px -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
14 Cl :dxz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
15 Cl :dxz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
16 Cl :dxz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
17 Cl :fxxx -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
18 Cl :fxyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
19 Cl :fxzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
20 Cl :fxxx -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
21 Cl :fxyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
22 Cl :fxzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.4109 2.2183 -0.4051 -0.5165
2 H :px 0.0000 1.5587 -8.5060 1.5682 2.1749
3 H :px -0.0000 -1.9519 1.5188 -0.4265 1.7746
4 H :dxz 0.0000 0.0238 -0.0299 0.0012 -0.1724
5 H :dxz 0.0000 -0.4268 0.1211 -0.0367 2.2094
6 H :fxxx -0.0003 -0.1562 0.8377 -0.1491 -0.1840
7 H :fxyy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
8 H :fxzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
9 Cl :px -0.0000 0.2523 0.2234 0.9862 0.3456
10 Cl :px -0.0000 0.7616 0.9559 4.5845 1.1036
11 Cl :px 0.0000 -1.0127 -1.8082 -11.3796 -1.6012
12 Cl :px 0.0000 1.6791 4.3412 30.8726 1.3025
13 Cl :px 0.0000 0.0712 -0.7219 -2.6478 -0.5393
14 Cl :dxz -0.0000 0.4054 -0.3353 0.0875 0.4943
15 Cl :dxz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
16 Cl :dxz -0.0000 -1.5110 0.1057 -0.1229 1.3255
17 Cl :fxxx 0.0217 0.0123 -0.0122 -0.1864 -0.0229
18 Cl :fxyy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
19 Cl :fxzz -0.0000 -0.0432 -0.0733 -0.1670 0.0619
20 Cl :fxxx -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
21 Cl :fxyy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
22 Cl :fxzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
23 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
24 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
2 H :py 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
3 H :py -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
4 H :dyz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
5 H :dyz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
6 H :fxxy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
7 H :fyyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
8 H :fyzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
9 Cl :py -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
10 Cl :py 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
11 Cl :py -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
12 Cl :py -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
13 Cl :py -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
14 Cl :dyz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
15 Cl :dyz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
16 Cl :dyz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
17 Cl :fxxy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
18 Cl :fyyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
19 Cl :fyzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
20 Cl :fxxy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
21 Cl :fyyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
22 Cl :fyzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.4109 2.2183 -0.4051 -0.5165
2 H :py 0.0000 1.5587 -8.5060 1.5682 2.1749
3 H :py -0.0000 -1.9519 1.5188 -0.4265 1.7746
4 H :dyz 0.0000 0.0238 -0.0299 0.0012 -0.1724
5 H :dyz 0.0000 -0.4268 0.1211 -0.0367 2.2094
6 H :fxxy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
7 H :fyyy -0.0003 -0.1562 0.8377 -0.1491 -0.1840
8 H :fyzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
9 Cl :py 0.0000 0.2523 0.2234 0.9862 0.3456
10 Cl :py 0.0000 0.7616 0.9559 4.5845 1.1036
11 Cl :py -0.0000 -1.0127 -1.8082 -11.3796 -1.6012
12 Cl :py -0.0000 1.6791 4.3412 30.8726 1.3025
13 Cl :py -0.0000 0.0712 -0.7219 -2.6478 -0.5393
14 Cl :dyz -0.0000 0.4054 -0.3353 0.0875 0.4943
15 Cl :dyz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
16 Cl :dyz -0.0000 -1.5110 0.1057 -0.1229 1.3255
17 Cl :fxxy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
18 Cl :fyyy 0.0217 0.0123 -0.0122 -0.1864 -0.0229
19 Cl :fyzz 0.0000 -0.0432 -0.0733 -0.1670 0.0619
20 Cl :fxxy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
21 Cl :fyyy -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
22 Cl :fyzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
23 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
24 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0005 0.0051 0.0306 -0.1441 0.0000 0.0081 0.0611
2 H :dxy 0.0024 -0.0430 -0.1860 1.2142 0.0000 -0.0120 -0.3458
3 H :fxyz -0.0005 -0.0007 0.0224 0.0000 0.0000 0.0150 0.1370
4 Cl :dxy 0.1362 -0.9195 0.0855 -0.0425 0.0000 -0.3813 -0.0362
5 Cl :dxy 0.1050 1.6066 -0.1310 0.0759 -0.0000 -2.4764 0.0333
6 Cl :dxy 0.9739 1.0306 -0.0302 -0.2911 0.0000 -0.6105 0.0767
7 Cl :fxyz 0.0009 -0.0016 -0.0956 -0.0455 0.0000 -0.0102 -0.6496
8 Cl :fxyz -0.0146 0.0706 0.9682 0.6834 -0.0000 0.0053 0.2294
9 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 -0.2887 0.4335 -0.0925
10 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 0.2887 0.4335 -0.0925
11 Cl :g500 -0.0134 -0.2993 0.0238 0.0186 0.0000 0.3997 0.5347
Orbital 8 9 10
1 H :dxy 0.0124 0.1336 1.2453
2 H :dxy -0.3981 0.3296 -0.7923
3 H :fxyz -0.0336 1.1275 -0.2161
4 Cl :dxy 0.0059 -0.0348 0.3204
5 Cl :dxy -0.1432 0.3207 -1.1040
6 Cl :dxy 0.0746 -0.0142 0.1473
7 Cl :fxyz 1.0781 0.2253 0.0428
8 Cl :fxyz -0.7785 0.2409 -0.2340
9 Cl :g500 -0.0465 -0.0025 0.1029
10 Cl :g500 -0.0465 -0.0025 0.1029
11 Cl :g500 0.4309 -0.4424 0.1877
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.38 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 : -460.4653827993914206
Iter. 1: Coupled cluster CC2 energy : -460.4653462568368809
Iter. 2: Coupled cluster CC2 energy : -460.4665550714523761
Iter. 3: Coupled cluster CC2 energy : -460.4666408623829739
Iter. 4: Coupled cluster CC2 energy : -460.4665975668216902
Iter. 5: Coupled cluster CC2 energy : -460.4665998986852742
Iter. 6: Coupled cluster CC2 energy : -460.4666010900806441
Iter. 7: Coupled cluster CC2 energy : -460.4666008155043642
Iter. 8: Coupled cluster CC2 energy : -460.4666007582990801
Iter. 9: Coupled cluster CC2 energy : -460.4666007721925780
Iter. 10: Coupled cluster CC2 energy : -460.4666007742201828
CC2 energy converged to within 0.10D-07 is -460.466600774220
Final 2-norm of the CC vector function: 9.79973149D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total MP2 energy: -460.4653827994
Total CC2 energy: -460.4666007742
+--------------------------------------------+
! 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 0.4801362352 13.0651715702
2 0.5148190679 14.0089394540
3 0.5587882413 15.2054015247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.986464538982716
@@ 1 2 -459.951781706365409
@@ 1 3 -459.907812532969217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7846 %
Double Excitation Contribution : 3.2154 %
||T1||/||T2|| : 5.4864
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 | | 0.906689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040300 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038633 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040099 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038633 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4714 %
Double Excitation Contribution : 2.5286 %
||T1||/||T2|| : 6.2087
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 | | -0.691045 |
| 3 3 | 1 2 | 285 | | 0.691045 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047746 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3818 %
Double Excitation Contribution : 2.6182 %
||T1||/||T2|| : 6.0987
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 | | 0.688410 |
| 3 3 | 2 2 | 286 | | -0.688410 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.011313 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010118 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.011884 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012063 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.013536 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.007485 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008811 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013705 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011997 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.007690 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.013921 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013029 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.006732 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009304 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.006822 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.011313 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010118 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.011884 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012063 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.013536 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.007485 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008811 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013705 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011997 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.007690 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.013921 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013029 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.006732 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009304 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.006822 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.006693 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.026248 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008071 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013494 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011201 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.021937 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016116 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010467 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.017760 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007245 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009699 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018698 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018698 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009619 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009619 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.006693 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.026248 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008071 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013494 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011201 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.021937 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016116 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010467 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.017760 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007245 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009699 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008503 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025661 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010084 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.006478 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007967 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.010952 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.007671 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008242 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016493 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009245 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009771 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007687 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008493 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027724 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012495 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010100 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016018 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.006931 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007089 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007420 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.007589 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.012907 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017593 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018071 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008503 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025661 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010084 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.006478 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027724 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012495 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010100 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016018 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007967 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.010952 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.007671 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008242 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016493 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009245 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009771 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007687 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008493 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018071 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.006931 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007089 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007420 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.007589 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.012907 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017593 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014658 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007887 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014658 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007887 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012359 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008770 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008770 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.006472
--------------------------
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 0.4117762750 11.2050024281
2 0.4815756184 13.1043391786
3 0.5018659818 13.6564680537
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.054824499200038
@@ 1 2 -459.985025155815379
@@ 1 3 -459.964734792383126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2714 %
Double Excitation Contribution (+/-): 0.2089 % / 0.5196 %
||T1||/||T2|| : 11.6728
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 | | 0.810848 |
| 1 1 | 2 5 | 174 | | 0.310626 |
| 1 1 | 3 5 | 175 | | -0.317763 |
| 1 1 | 4 5 | 176 | | -0.330393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005116 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011284 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006055 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011849 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014414 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010522 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007841 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006815 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003458 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004871 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004463 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005598 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004049 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004621 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004539 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004726 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003512 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004464 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.004280 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005879 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005001 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004729 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005921 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007384 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007266 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004260 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.007016 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004699 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.003961 |
| 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | 0.003477 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.003546 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004610 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005391 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007793 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004085 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003619 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009573 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015908 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.004845 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004241 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006823 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003506 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005906 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.003810 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005459 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005763 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013422 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014990 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005909 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003722 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006776 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007302 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004374 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004344 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004535 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.003678 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005232 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008377 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006558 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003797 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003795 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009573 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015908 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.004845 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004241 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006823 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003506 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005906 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.003810 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005459 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005763 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013422 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014990 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005909 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003722 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006776 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007302 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004374 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004344 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004535 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.003678 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005232 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008377 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006558 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003797 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003795 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004242 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005787 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003639 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003480 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004460 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003861 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005916 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004460 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005232 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005916 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006293 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006293 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004242 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004460 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005232 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005916 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005787 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003639 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003480 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004460 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003861 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005916 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006293 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3450 %
Double Excitation Contribution (+/-): 0.2612 % / 0.3938 %
||T1||/||T2|| : 12.3155
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 | | 0.675235 |
| 3 3 | 1 2 | 285 | | 0.675235 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.2122 % / 0.6072 %
||T1||/||T2|| : 11.0019
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 | | 0.687134 |
| 3 3 | 1 2 | 285 | | -0.687134 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
*******************************************************************************
--------------------------
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 0.3166913446 8.6176098540
2 0.4304236445 11.7124231622
3 0.4785986245 13.0233310546
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149909429617082
@@ 2 2 -460.036177129768646
@@ 2 3 -459.988002149683098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7099 %
Double Excitation Contribution : 3.2901 %
||T1||/||T2|| : 5.4217
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 | | 0.916327 |
| 1 2 | 2 2 | 160 | | 0.200272 |
| 1 2 | 4 2 | 162 | | -0.239015 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.040705 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.037265 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.056390 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8355 %
Double Excitation Contribution : 3.1645 %
||T1||/||T2|| : 5.5318
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 | | 0.271256 |
| 1 2 | 2 2 | 160 | | -0.577211 |
| 1 2 | 3 2 | 161 | | 0.724493 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050017 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036296 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7953 %
Double Excitation Contribution : 3.2047 %
||T1||/||T2|| : 5.4959
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 | | 0.756019 |
| 1 2 | 3 2 | 161 | | 0.617173 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044712 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050795 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.053232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035803
*******************************************************************************
--------------------------
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 0.2957404204 8.0475062052
2 0.4059111095 11.0454031550
3 0.4701904302 12.7945324478
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.170860353847502
@@ 2 2 -460.060689664745212
@@ 2 3 -459.996410344026629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0887 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6795 %
||T1||/||T2|| : 10.4277
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 | | 0.882920 |
| 1 2 | 2 2 | 160 | | 0.272704 |
| 1 2 | 3 2 | 161 | | -0.214312 |
| 1 2 | 4 2 | 162 | | -0.285717 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026081 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.2368 % / 0.6296 %
||T1||/||T2|| : 10.6973
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 | | 0.357424 |
| 1 2 | 2 2 | 160 | | -0.509509 |
| 1 2 | 3 2 | 161 | | 0.749989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005566 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004406 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004962 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005187 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003925 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006770 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005599 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009732 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005288 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.003854 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004630 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004592 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010489 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011208 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008661 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004781 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008210 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005337 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005279 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006925 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010966 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005233 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006811 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.004141 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005790 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015434 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005081 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012059 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004858 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005355 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005867 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005785 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004925 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.003888 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013729 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006068 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007286 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003872 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.003872 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | 0.003762 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008992 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007402 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006677 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005070 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007053 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004711 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006011 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004122 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004487 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004193 |
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | -0.003926 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005438 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005519 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006320 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004341 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005979 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016146 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006614 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007589 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012867 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015815 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006075 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006857 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006821 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006901 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006658 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.007660 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010941 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009006 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005058 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010142 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004482 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.007974 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004661 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.003834 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007375 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015484 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005879 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008300 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003872 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006662 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004651 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008256 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006619 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012278 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004226 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005313 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005482 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003773 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004678 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004937 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011631 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005921 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005254 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004065 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004880 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004451 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004256 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005562 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004887 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004833 |
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.003867 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006662 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004651 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008256 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006619 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012278 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005313 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004341 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005979 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007053 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005731 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003823 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004661 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004226 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006419 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003776 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003872 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003974 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007080 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004904 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003760 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005988 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.003723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.2672 % / 0.7154 %
||T1||/||T2|| : 10.0382
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 | | 0.787951 |
| 1 2 | 3 2 | 161 | | 0.584641 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020834 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022835 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
*******************************************************************************
--------------------------
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 0.3166913446 8.6176098540
2 0.4304236445 11.7124231622
3 0.4785986245 13.0233310546
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149909429617082
@@ 3 2 -460.036177129768589
@@ 3 3 -459.988002149683098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7099 %
Double Excitation Contribution : 3.2901 %
||T1||/||T2|| : 5.4217
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 | | 0.916327 |
| 1 3 | 2 2 | 182 | | 0.200272 |
| 1 3 | 4 2 | 184 | | -0.239015 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.056390 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.040705 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.037265 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8355 %
Double Excitation Contribution : 3.1645 %
||T1||/||T2|| : 5.5318
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 | | 0.271256 |
| 1 3 | 2 2 | 182 | | -0.577211 |
| 1 3 | 3 2 | 183 | | 0.724493 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036296 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036635 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7953 %
Double Excitation Contribution : 3.2047 %
||T1||/||T2|| : 5.4959
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 | | 0.756019 |
| 1 3 | 3 2 | 183 | | 0.617173 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044712 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.053232 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035803
*******************************************************************************
--------------------------
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 0.2957404204 8.0475062052
2 0.4059111095 11.0454031550
3 0.4701904302 12.7945324478
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.170860353847502
@@ 3 2 -460.060689664745269
@@ 3 3 -459.996410344026685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0887 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6795 %
||T1||/||T2|| : 10.4277
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 | | 0.882920 |
| 1 3 | 2 2 | 182 | | 0.272704 |
| 1 3 | 3 2 | 183 | | -0.214312 |
| 1 3 | 4 2 | 184 | | -0.285717 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026081 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.2368 % / 0.6296 %
||T1||/||T2|| : 10.6973
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 | | 0.357424 |
| 1 3 | 2 2 | 182 | | -0.509509 |
| 1 3 | 3 2 | 183 | | 0.749989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005566 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006662 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004651 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008256 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006619 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012278 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005313 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004341 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005979 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004406 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005187 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004962 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003925 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006770 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005599 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009732 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005288 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005731 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003823 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.003854 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004630 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004592 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016146 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006614 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007589 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010966 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006811 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005790 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011631 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005921 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005254 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010142 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004482 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.007974 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004661 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.003834 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015434 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005081 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012059 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004858 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005355 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005867 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005785 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004925 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.003888 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | 0.003762 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005313 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004065 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004880 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004711 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006011 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004122 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004451 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004256 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005562 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004887 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004833 |
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.003867 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006320 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010489 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011208 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008661 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004781 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005070 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015815 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006857 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006901 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008210 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005337 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005279 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006658 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.007660 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010941 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009006 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005058 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015484 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008300 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003872 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013729 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006068 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007286 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003872 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.003872 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008992 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007402 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006677 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006662 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004651 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008256 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006619 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012278 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004226 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004487 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004193 |
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | -0.003926 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004678 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004937 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005438 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004341 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005979 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004661 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004226 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003872 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012867 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006925 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007375 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003974 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007053 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007080 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005482 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004904 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003760 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006419 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007053 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005988 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006075 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005233 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003773 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005519 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006821 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.004141 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005879 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003776 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.003723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.2672 % / 0.7154 %
||T1||/||T2|| : 10.0382
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 | | 0.787951 |
| 1 3 | 3 2 | 183 | | 0.584641 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022835 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027839 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
*******************************************************************************
--------------------------
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 0.5148190338 14.0089385264
2 0.5180988605 14.0981871520
3 0.5552692426 15.1096447005
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.951781740452816
@@ 4 2 -459.948501913713471
@@ 4 3 -459.911331531616156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9634 %
Double Excitation Contribution : 3.0366 %
||T1||/||T2|| : 5.6508
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 | | 0.689237 |
| 3 2 | 1 2 | 79 | | 0.689246 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044583 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044583 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution : 2.8818 %
||T1||/||T2|| : 5.8052
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 | | 0.687009 |
| 3 2 | 1 2 | 79 | | -0.687008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041998 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041998 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041998 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3483 %
Double Excitation Contribution : 2.6517 %
||T1||/||T2|| : 6.0590
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 | | 0.684817 |
| 3 2 | 2 2 | 80 | | -0.684821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007840 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007840 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010386 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009240 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010386 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009240 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007763 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011000 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.007711 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.008049 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027743 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009287 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012523 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027743 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012524 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007723 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010103 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015889 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010104 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015889 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027743 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010104 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012523 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015889 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007763 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011000 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007723 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.007711 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.008049 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027743 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010104 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009287 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012523 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015889 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007411 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007408 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012934 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007373 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007373 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.007411 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007411 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007408 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007407 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.007411 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007408 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012934 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007373 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012934 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012933 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007373 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009098 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.011548 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013328 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013460 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.006604 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009172 |
| 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | -0.006665 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009098 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.013190 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.007353 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011692 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012706 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.006710 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014779 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009635 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.006958 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006952 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012302 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006569 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010695 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014570 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007855 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007048 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.026666 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009557 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008953 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013153 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012302 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008325 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008897 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.007714 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014570 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007855 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009098 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007048 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011069 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.009996 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011628 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014570 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007855 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017595 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009557 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011281 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012302 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009740 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008137 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012302 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007049 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007049 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.011548 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013329 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013461 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.006604 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
| 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | 0.006665 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009098 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008953 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013153 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012302 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008325 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.013190 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.007353 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011692 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012706 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009740 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008137 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012302 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012302 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010695 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017595 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009558 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008897 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.007714 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006568 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011069 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.009996 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011628 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014570 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007855 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011281 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012302 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.026665 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009558 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.006710 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014779 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009634 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.006958 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.006514
*******************************************************************************
--------------------------
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 0.5018656186 13.6564581685
2 0.5192745783 14.1301800603
3 0.5309107986 14.4468177225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.964735155656967
@@ 4 2 -459.947326195930145
@@ 4 3 -459.935689975598734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.2122 % / 0.6072 %
||T1||/||T2|| : 11.0019
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 | | 0.687133 |
| 3 2 | 1 2 | 79 | | 0.687132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019398 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0567 %
Double Excitation Contribution (+/-): 0.2219 % / 0.7213 %
||T1||/||T2|| : 10.2476
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 | | 0.694356 |
| 3 2 | 1 2 | 79 | | -0.694350 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024333 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3217 %
Double Excitation Contribution (+/-): 0.1660 % / 0.5123 %
||T1||/||T2|| : 12.1010
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 | | 0.681638 |
| 3 2 | 2 2 | 80 | | 0.681635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003741 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003741 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005071 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004482 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005071 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004482 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003767 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003409 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007952 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004702 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005424 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012881 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006065 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003955 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004964 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004423 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007210 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005424 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012881 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004423 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006066 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007210 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003767 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003410 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007952 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003956 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004964 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004702 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003346 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004848 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003465 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004682 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003464 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004081 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003761 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.003616 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004082 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004510 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003760 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006471 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003630 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004682 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006439 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006472 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003346 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003723 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.003769 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003631 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004848 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006608 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005313 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006949 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006331 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006874 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006320 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003933 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004478 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004342 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004470 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.003550 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006135 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003461 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004515 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005403 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003770 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005926 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003351 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005625 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004657 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003455 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003942 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003986 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012879 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003787 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005951 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004283 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003974 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004453 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003795 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003607 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006807 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005289 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004853 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005562 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006221 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007164 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003884 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008497 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003909 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004047 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004119 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005461 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006068 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004391 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003306 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003602 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003979 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006609 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005314 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006948 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006332 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006876 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006321 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003932 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004478 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004342 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004470 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005951 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004282 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.003549 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006134 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003461 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004515 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005403 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003770 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005925 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004391 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003306 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003942 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006808 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008498 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003910 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003974 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004453 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003795 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005289 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004853 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005562 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006221 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007164 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003885 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005461 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006068 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012880 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003788 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003352 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004046 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005624 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004119 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004657 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003294
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 : -460.4666007742201828
Iter. 1: Coupled cluster CCSD energy : -460.4758401055141235
Iter. 2: Coupled cluster CCSD energy : -460.4804174055619796
Iter. 3: Coupled cluster CCSD energy : -460.4803889891263680
Iter. 4: Coupled cluster CCSD energy : -460.4803653274415751
Iter. 5: Coupled cluster CCSD energy : -460.4803753653092713
Iter. 6: Coupled cluster CCSD energy : -460.4803751989556417
Iter. 7: Coupled cluster CCSD energy : -460.4803749202102381
Iter. 8: Coupled cluster CCSD energy : -460.4803750196207375
Iter. 9: Coupled cluster CCSD energy : -460.4803750028931972
Iter. 10: Coupled cluster CCSD energy : -460.4803749945751861
CCSD energy converged to within 0.10D-07 is -460.480374994575
Final 2-norm of the CC vector function: 2.55051959D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.4666007742
Total CCSD energy: -460.4803749946
+--------------------------------------------+
! 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 0.4769821831 12.9793454444
2 0.5117393815 13.9251369265
3 0.5539827370 15.0746371026
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.003392811520769
@@ 1 2 -459.968635613032404
@@ 1 3 -459.926392257559769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6240 %
Double Excitation Contribution : 4.3760 %
||T1||/||T2|| : 4.6746
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 | | 0.895484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048808 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.042807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8978
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6064 %
Double Excitation Contribution : 3.3936 %
||T1||/||T2|| : 5.3355
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 | | -0.686971 |
| 3 3 | 1 2 | 285 | | 0.686971 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052991 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3339 %
Double Excitation Contribution : 3.6661 %
||T1||/||T2|| : 5.1261
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 | | 0.683745 |
| 3 3 | 2 2 | 286 | | -0.683745 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.014478 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012546 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.015071 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012905 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.014331 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008571 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009100 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013223 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011842 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008238 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014982 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014291 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008707 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009724 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.007927 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.014478 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012546 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.015071 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012905 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.014331 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008571 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009100 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013223 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011842 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008238 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014982 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014291 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008707 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009724 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.007927 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.008093 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.031513 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013785 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010791 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023588 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018731 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012717 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.021614 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008368 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010384 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020164 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020164 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009707 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009707 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.008093 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.031513 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013785 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010791 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023588 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018731 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012717 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.021614 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008368 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010384 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008666 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.030788 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008307 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012861 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008921 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008722 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009519 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011367 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013561 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.008708 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.011725 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018073 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.011813 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012070 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008681 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009335 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031998 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016020 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011776 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019243 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.010119 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.010742 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.008549 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009139 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008534 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.008632 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015086 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021246 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021278 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008666 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.030788 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008307 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012861 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008921 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008722 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009519 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031998 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016020 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011776 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019243 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011367 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.013561 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.008708 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.011725 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018073 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.011813 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012070 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008681 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009335 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021278 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.010119 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.010742 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.008549 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009139 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008534 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.008632 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015086 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021246 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020683 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011979 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009182 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012863 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020683 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011979 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009182 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012863 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007784 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016772 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008611 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008611 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012070 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012070 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007784 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.007659
--------------------------
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 0.4082444446 11.1088964325
2 0.4799083544 13.0589706176
3 0.4995722959 13.5940536844
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.072130550015515
@@ 1 2 -460.000466640157867
@@ 1 3 -459.980802698674154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0382 %
Double Excitation Contribution (+/-): 0.2073 % / 0.7544 %
||T1||/||T2|| : 10.1477
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 | | 0.806232 |
| 1 1 | 2 5 | 174 | | 0.313302 |
| 1 1 | 3 5 | 175 | | -0.320921 |
| 1 1 | 4 5 | 176 | | -0.334055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004963 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012185 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005353 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.013367 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016799 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009740 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.010051 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008123 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004450 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004720 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005649 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005479 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005261 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006376 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004495 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005426 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006572 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004285 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004103 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004815 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005758 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008315 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006043 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005208 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006433 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008386 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007009 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004893 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004373 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009022 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004685 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005217 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004653 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005729 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006365 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009395 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | 0.004114 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004815 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004077 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008283 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016812 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005982 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004478 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008483 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007291 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006593 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007237 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013798 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.015534 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008746 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006689 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007601 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004142 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003985 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004366 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004483 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.005345 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005514 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008328 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006687 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.004006 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008283 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016812 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005982 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004478 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008483 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007291 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006593 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007237 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013798 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.015534 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008746 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006689 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007601 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004142 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003985 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004366 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004483 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.005345 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005514 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008328 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006687 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.004006 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004727 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.007954 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005261 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004842 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004648 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004812 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004591 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006092 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006558 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004311 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004812 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005514 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006558 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008813 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004699 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005076 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008813 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005076 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004727 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004812 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005514 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006558 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.007954 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005261 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004842 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004648 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004812 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004591 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006092 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006558 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004311 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008813 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005076 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008813 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004699 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.003923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1991 %
Double Excitation Contribution (+/-): 0.2873 % / 0.5135 %
||T1||/||T2|| : 11.1295
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 | | 0.668903 |
| 3 3 | 1 2 | 285 | | 0.668903 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.1939 % / 0.8050 %
||T1||/||T2|| : 9.9550
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 | | 0.683671 |
| 3 3 | 1 2 | 285 | | -0.683671 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.038538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019990
*******************************************************************************
--------------------------
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 0.3145127884 8.5583283243
2 0.4275193045 11.6333920532
3 0.4766170320 12.9694091784
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.165862206168697
@@ 2 2 -460.052855690028309
@@ 2 3 -460.003757962587542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6563 %
Double Excitation Contribution : 4.3437 %
||T1||/||T2|| : 4.6927
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 | | 0.903819 |
| 1 2 | 2 2 | 160 | | 0.213100 |
| 1 2 | 4 2 | 162 | | -0.246104 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.042063 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.046450 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.042201 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.058376 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.042639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8714 %
Double Excitation Contribution : 4.1286 %
||T1||/||T2|| : 4.8189
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 | | 0.289017 |
| 1 2 | 2 2 | 160 | | -0.553550 |
| 1 2 | 3 2 | 161 | | 0.729301 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9878 %
Double Excitation Contribution : 4.0122 %
||T1||/||T2|| : 4.8912
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 | | 0.762852 |
| 1 2 | 3 2 | 161 | | 0.600223 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044863 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054473 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.057602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040061
*******************************************************************************
--------------------------
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 0.2938649146 7.9964710982
2 0.4037753207 10.9872853850
3 0.4685454330 12.7497697972
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.186510079933157
@@ 2 2 -460.076599673914586
@@ 2 3 -460.011829561574075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9133 %
||T1||/||T2|| : 9.4109
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 | | 0.874937 |
| 1 2 | 2 2 | 160 | | 0.281703 |
| 1 2 | 3 2 | 161 | | -0.222196 |
| 1 2 | 4 2 | 162 | | -0.291437 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.2154 % / 0.8216 %
||T1||/||T2|| : 9.7692
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 | | 0.367747 |
| 1 2 | 2 2 | 160 | | -0.493689 |
| 1 2 | 3 2 | 161 | | 0.754846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006601 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004500 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005577 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005136 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007697 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005058 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011079 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004747 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004456 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006661 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004198 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005165 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005214 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004102 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009079 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011376 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008410 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004865 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010048 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005062 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006835 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005393 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010367 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004834 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006482 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005802 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014519 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006309 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010736 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005362 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004781 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006660 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008017 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005262 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004805 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004615 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016404 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007540 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008326 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005062 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004212 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008362 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006219 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007059 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005575 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007956 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004222 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006673 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004534 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005494 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005466 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006178 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005529 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007912 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004327 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016191 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005652 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008414 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012087 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015948 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005089 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006463 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006587 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007378 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.005057 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.008761 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011170 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010733 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005288 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.004915 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | 0.004146 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012674 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004168 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.010414 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006714 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004513 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004559 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006622 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017264 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005268 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009172 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006965 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004412 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009336 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006252 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014247 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005717 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006484 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005172 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004712 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004406 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012250 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005623 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005630 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004273 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004837 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006002 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004197 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006105 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004678 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005970 |
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004528 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006965 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004412 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009336 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006252 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014247 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006484 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005529 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007912 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007956 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006603 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004338 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004167 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004102 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006714 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005717 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004559 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007035 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004636 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008063 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005164 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004280 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006632 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.2382 % / 0.9066 %
||T1||/||T2|| : 9.2925
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 | | 0.793672 |
| 1 2 | 3 2 | 161 | | 0.573432 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023308 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
*******************************************************************************
--------------------------
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 0.3145127884 8.5583283243
2 0.4275193045 11.6333920532
3 0.4766170320 12.9694091784
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.165862206168526
@@ 3 2 -460.052855690028082
@@ 3 3 -460.003757962587315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6563 %
Double Excitation Contribution : 4.3437 %
||T1||/||T2|| : 4.6927
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 | | 0.903819 |
| 1 3 | 2 2 | 182 | | 0.213100 |
| 1 3 | 4 2 | 184 | | -0.246104 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.042063 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.058376 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.046450 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.042201 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.042639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8714 %
Double Excitation Contribution : 4.1286 %
||T1||/||T2|| : 4.8189
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 | | 0.289017 |
| 1 3 | 2 2 | 182 | | -0.553550 |
| 1 3 | 3 2 | 183 | | 0.729301 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9878 %
Double Excitation Contribution : 4.0122 %
||T1||/||T2|| : 4.8912
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 | | 0.762852 |
| 1 3 | 3 2 | 183 | | 0.600223 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044863 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.057602 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040061
*******************************************************************************
--------------------------
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 0.2938649146 7.9964710982
2 0.4037753207 10.9872853850
3 0.4685454330 12.7497697972
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.186510079932987
@@ 3 2 -460.076599673914359
@@ 3 3 -460.011829561573734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9133 %
||T1||/||T2|| : 9.4109
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 | | 0.874937 |
| 1 3 | 2 2 | 182 | | 0.281703 |
| 1 3 | 3 2 | 183 | | -0.222196 |
| 1 3 | 4 2 | 184 | | -0.291437 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.2154 % / 0.8216 %
||T1||/||T2|| : 9.7692
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 | | 0.367747 |
| 1 3 | 2 2 | 182 | | -0.493689 |
| 1 3 | 3 2 | 183 | | 0.754846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006601 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006965 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004412 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009336 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006252 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014247 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006484 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005529 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007912 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004500 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005136 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005577 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007697 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005058 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011079 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004747 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004456 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006661 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006603 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004338 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004167 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004198 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005165 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005214 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004102 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016191 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005652 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008414 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010367 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006482 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005802 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012250 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005623 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005630 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012674 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004168 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.010414 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006714 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004513 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004559 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014519 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006309 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010736 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005362 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004781 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006660 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008017 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005262 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004805 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004615 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004212 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006484 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004273 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004837 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004222 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006673 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004534 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006002 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004197 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006105 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004678 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005970 |
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004528 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006178 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009079 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011376 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008410 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004865 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005575 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015948 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006463 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007378 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010048 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005062 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006835 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.005057 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.008761 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011170 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010733 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005288 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.004915 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | 0.004146 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017264 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009172 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016404 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007540 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008326 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005062 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008362 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006219 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007059 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006965 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004412 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009336 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006252 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014247 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005717 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004712 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004406 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005494 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005529 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007912 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004327 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004102 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006714 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005717 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004559 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012087 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005393 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006622 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007956 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008063 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005172 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005164 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004280 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007035 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007956 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006632 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005089 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004834 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005466 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006587 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005268 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004636 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.2382 % / 0.9066 %
||T1||/||T2|| : 9.2925
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 | | 0.793672 |
| 1 3 | 3 2 | 183 | | 0.573432 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023308 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
*******************************************************************************
--------------------------
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 0.5117392000 13.9251319860
2 0.5149250080 14.0118222317
3 0.5495056246 14.9528086763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.968635794592842
@@ 4 2 -459.965449986587714
@@ 4 3 -459.930869369984862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9880 %
Double Excitation Contribution : 4.0120 %
||T1||/||T2|| : 4.8913
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 | | 0.684769 |
| 3 2 | 1 2 | 79 | | 0.684769 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057788 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047859 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047859 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1862 %
Double Excitation Contribution : 3.8138 %
||T1||/||T2|| : 5.0220
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 | | 0.682078 |
| 3 2 | 1 2 | 79 | | -0.682078 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045002 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045002 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045002 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1452 %
Double Excitation Contribution : 3.8548 %
||T1||/||T2|| : 4.9942
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 | | 0.678607 |
| 3 2 | 2 2 | 80 | | -0.678606 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007858 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007858 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009865 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010883 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009865 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010883 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010881 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013489 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008836 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011265 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033008 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011803 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016357 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033008 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016357 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009054 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013024 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019309 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013024 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019309 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033008 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013024 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016357 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019309 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010881 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013489 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009054 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008836 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011265 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033008 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013024 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011803 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016357 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019309 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012274 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.010239 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009845 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015301 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012274 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012274 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.010239 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.010239 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009845 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009845 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012274 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.010239 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009845 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015301 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015301 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015301 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012283 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.010930 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012172 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013386 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009602 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008548 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009352 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012283 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.014291 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008704 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011705 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014160 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015149 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009623 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017291 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011965 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021057 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012121 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009602 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008406 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.007928 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033796 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008818 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011996 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015608 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017291 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011862 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008255 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021057 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012121 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009602 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012283 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008406 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.007938 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014542 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.012954 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015086 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021057 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012121 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017929 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008818 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011264 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017291 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017291 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008406 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.007938 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008406 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.007928 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.010930 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012172 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013386 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009602 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008548 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009352 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012283 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011996 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015608 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017291 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011862 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.014291 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008704 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011705 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014160 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017291 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017291 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011965 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017929 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008818 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008255 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014542 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.012954 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015086 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021057 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012121 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011264 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017291 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033796 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008818 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015149 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.007853
*******************************************************************************
--------------------------
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 0.4995713631 13.5940283019
2 0.5155367846 14.0284695195
3 0.5268379367 14.3359895111
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.980803631465278
@@ 4 2 -459.964838209998618
@@ 4 3 -459.953537057907397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.1939 % / 0.8051 %
||T1||/||T2|| : 9.9548
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 | | 0.683673 |
| 3 2 | 1 2 | 79 | | 0.683673 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021268 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8117 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9839 %
||T1||/||T2|| : 9.1188
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 | | 0.692223 |
| 3 2 | 1 2 | 79 | | -0.692223 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027798 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.1549 % / 0.7501 %
||T1||/||T2|| : 10.4641
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 | | 0.678311 |
| 3 2 | 2 2 | 80 | | 0.678311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005366 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005481 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005366 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005481 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004605 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003932 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008576 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005782 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005123 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016482 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008261 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004220 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005918 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006093 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009155 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005123 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016482 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006093 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008261 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009155 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004605 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003932 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008576 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004220 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005918 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005782 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005288 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004772 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007121 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005484 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005619 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007121 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005108 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005484 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005619 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007963 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003952 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004772 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006026 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007963 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003940 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004030 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003952 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005288 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006247 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005115 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006300 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006020 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006493 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006469 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004950 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004234 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004785 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004415 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006152 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007008 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004305 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003958 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005615 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006900 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005201 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004802 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004014 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004854 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016139 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004120 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006983 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005822 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004104 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004203 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004702 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004277 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004336 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005510 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007323 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006588 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.007505 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006294 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010836 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006018 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009177 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004086 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004025 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005714 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008774 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003845 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003806 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004336 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004854 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006247 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005115 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006300 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006020 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006493 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006469 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004950 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004234 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004785 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004415 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006152 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004120 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006983 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005822 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004104 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007008 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004305 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003958 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005615 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006900 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003845 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003806 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004014 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005510 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009177 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004086 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004203 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004702 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004277 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007323 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006588 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.007505 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006294 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010836 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006018 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005714 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008774 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016139 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004025 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005201 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.003805
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 : -460.4803749945751861
Iter. 1: Coupled cluster CC3 energy : -460.4910935350432624
Iter. 2: Coupled cluster CC3 energy : -460.4914582763420299
Iter. 3: Coupled cluster CC3 energy : -460.4916274791447677
Iter. 4: Coupled cluster CC3 energy : -460.4916341222700567
Iter. 5: Coupled cluster CC3 energy : -460.4916301516847170
Iter. 6: Coupled cluster CC3 energy : -460.4916303192108558
Iter. 7: Coupled cluster CC3 energy : -460.4916304163565997
Iter. 8: Coupled cluster CC3 energy : -460.4916303892272254
Iter. 9: Coupled cluster CC3 energy : -460.4916303901258061
CC3 energy converged to within 0.10D-07 is -460.491630390126
Final 2-norm of the CC vector function: 2.04905443D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.4803749946
Total CC3 energy: -460.4916303901
+--------------------------------------------+
! 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= 0.553983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4744104897 12.9093661071
2 0.5095227830 13.8648202131
3 0.5527922437 15.0422421328
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.017219900475595
@@ 1 2 -459.982107607082241
@@ 1 3 -459.938838146382238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5712 %
Double Excitation Contribution : 5.4288 %
||T1||/||T2|| : 4.1737
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 | | 0.892884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9232 %
Double Excitation Contribution : 4.0768 %
||T1||/||T2|| : 4.8507
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 | | -0.684770 |
| 3 3 | 1 2 | 285 | | 0.684770 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7288 %
Double Excitation Contribution : 4.2712 %
||T1||/||T2|| : 4.7342
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 | | 0.681817 |
| 3 3 | 2 2 | 286 | | -0.681817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022371 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022371 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012877 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012877 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.008267
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= 0.552792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474411 12.909383
2 0.509523 13.864833
3 0.552793 15.042265
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 -459.938837296599218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5712 %
Double Excitation Contribution : 5.4288 %
||T1||/||T2|| : 4.1737
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 | | 0.892884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9232 %
Double Excitation Contribution : 4.0768 %
||T1||/||T2|| : 4.8507
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 | | -0.684770 |
| 3 3 | 1 2 | 285 | | 0.684770 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7288 %
Double Excitation Contribution : 4.2712 %
||T1||/||T2|| : 4.7342
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 | | 0.681817 |
| 3 3 | 2 2 | 286 | | -0.681817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 |
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 |
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022372 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022372 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012876 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012876 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.008267
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= 0.509523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474469 12.910963
2 0.509577 13.866306
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.982052987870532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5907 %
Double Excitation Contribution : 5.4093 %
||T1||/||T2|| : 4.1817
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 | | 0.892990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056442 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049207 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047317 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9354 %
Double Excitation Contribution : 4.0646 %
||T1||/||T2|| : 4.8582
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 | | -0.684815 |
| 3 3 | 1 2 | 285 | | 0.684815 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059668 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040322
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474515 12.912206
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.017115543816317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6062 %
Double Excitation Contribution : 5.3938 %
||T1||/||T2|| : 4.1881
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 | | 0.893069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056335 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049128 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047163 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8987
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046449
--------------------------
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= 0.499572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4075674390 11.0904741752
2 0.4790229046 13.0348763020
3 0.4979521106 13.5499662009
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.084062951086082
@@ 1 2 -460.012607485541366
@@ 1 3 -459.993678279481969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8291 %
Double Excitation Contribution (+/-): 0.2559 % / 0.9150 %
||T1||/||T2|| : 9.1870
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 | | 0.807066 |
| 1 1 | 2 5 | 174 | | 0.311851 |
| 1 1 | 3 5 | 175 | | -0.318301 |
| 1 1 | 4 5 | 176 | | -0.332451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.004328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.3638 % / 0.5982 %
||T1||/||T2|| : 10.1463
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 | | 0.669569 |
| 3 3 | 1 2 | 285 | | 0.669569 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7771 %
Double Excitation Contribution (+/-): 0.2378 % / 0.9851 %
||T1||/||T2|| : 8.9873
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 | | 0.684678 |
| 3 3 | 1 2 | 285 | | -0.684678 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022117
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= 0.497952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407567 11.090453
2 0.479022 13.034861
3 0.497951 13.549948
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 -459.993678963461093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8291 %
Double Excitation Contribution (+/-): 0.2559 % / 0.9150 %
||T1||/||T2|| : 9.1870
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 | | 0.807066 |
| 1 1 | 2 5 | 174 | | 0.311851 |
| 1 1 | 3 5 | 175 | | -0.318301 |
| 1 1 | 4 5 | 176 | | -0.332451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.004328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.3638 % / 0.5982 %
||T1||/||T2|| : 10.1463
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 | | 0.669569 |
| 3 3 | 1 2 | 285 | | 0.669569 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7771 %
Double Excitation Contribution (+/-): 0.2378 % / 0.9851 %
||T1||/||T2|| : 8.9873
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 | | 0.684678 |
| 3 3 | 1 2 | 285 | | -0.684678 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022117
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= 0.479022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407582 11.090874
2 0.479035 13.035218
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 -460.012594929105262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8304 %
Double Excitation Contribution (+/-): 0.2556 % / 0.9140 %
||T1||/||T2|| : 9.1923
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 | | 0.807090 |
| 1 1 | 2 5 | 174 | | 0.311845 |
| 1 1 | 3 5 | 175 | | -0.318289 |
| 1 1 | 4 5 | 176 | | -0.332437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005211 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013839 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005884 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014790 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018651 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010703 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011157 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008641 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004721 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004953 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005929 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005828 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005732 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006925 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004812 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005953 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007195 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004646 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004334 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005175 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006281 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009063 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006651 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005447 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006689 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009734 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008002 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005529 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004685 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009315 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004981 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005494 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005080 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005950 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006953 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010136 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005061 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009233 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018779 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008874 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007934 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007217 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008041 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016663 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018609 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010363 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007346 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008321 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004627 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004822 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004936 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006177 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005986 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009226 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007462 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009233 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018779 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008874 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007934 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007217 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008041 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016663 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018609 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010363 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007346 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008321 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004627 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004822 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004936 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006177 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005986 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009226 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007462 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004980 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008855 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005862 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004616 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005467 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005394 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005182 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006479 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007107 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005394 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005986 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007107 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010844 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005427 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010844 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004980 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005394 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005986 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007107 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008855 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005862 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004616 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005467 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005394 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005182 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006479 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007107 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010844 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010844 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005427 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.004326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.3633 % / 0.5976 %
||T1||/||T2|| : 10.1522
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 | | 0.669574 |
| 3 3 | 1 2 | 285 | | 0.669574 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407639 11.092432
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.083991002981293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.2542 % / 0.9098 %
||T1||/||T2|| : 9.2147
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 | | 0.807144 |
| 1 1 | 2 5 | 174 | | 0.311828 |
| 1 1 | 3 5 | 175 | | -0.318260 |
| 1 1 | 4 5 | 176 | | -0.332436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005210 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013794 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005872 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014754 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018606 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010686 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011132 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008632 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004718 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004951 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005924 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005826 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005720 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006911 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004804 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005941 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007182 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004637 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004328 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005169 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006270 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009047 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006640 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005446 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006670 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009699 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007981 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005515 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004682 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009306 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004977 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005489 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005071 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005944 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006940 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010123 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005057 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004316 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009210 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018733 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006212 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004565 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008868 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007919 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007203 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008024 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016556 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018500 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010315 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007335 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008309 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004609 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004812 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004925 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006156 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005976 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009205 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007443 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009210 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018733 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006212 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004565 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008868 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007919 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007203 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008024 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016556 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018500 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010315 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007335 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008309 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004609 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004812 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004925 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006156 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005976 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009205 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007443 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004975 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008835 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005552 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005836 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004597 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005447 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005381 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005164 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006470 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007096 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004397 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005381 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005976 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007096 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010788 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005407 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005243 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010788 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005243 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004975 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005381 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005976 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007096 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008835 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005552 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005836 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004597 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005447 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005381 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005164 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006470 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007096 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004397 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010788 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005243 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010788 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005407 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.004316
*******************************************************************************
--------------------------
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= 0.476617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115481153 8.4776554656
2 0.4252467638 11.5715530743
3 0.4739610341 12.8971357997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.180082274815106
@@ 2 2 -460.066383626309118
@@ 2 3 -460.017669356017109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6806 %
Double Excitation Contribution : 5.3194 %
||T1||/||T2|| : 4.2189
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 | | 0.898615 |
| 1 2 | 2 2 | 160 | | 0.212889 |
| 1 2 | 4 2 | 162 | | -0.245777 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056780 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
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 | | 0.285153 |
| 1 2 | 2 2 | 160 | | -0.550335 |
| 1 2 | 3 2 | 161 | | 0.727819 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
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 | | 0.761942 |
| 1 2 | 3 2 | 161 | | 0.593952 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061445 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
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= 0.473961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311550 8.477712
2 0.425248 11.571598
3 0.473962 12.897171
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 -460.017668065970327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6806 %
Double Excitation Contribution : 5.3194 %
||T1||/||T2|| : 4.2189
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 | | 0.898619 |
| 1 2 | 2 2 | 160 | | 0.212882 |
| 1 2 | 4 2 | 162 | | -0.245776 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056781 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
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 | | 0.285140 |
| 1 2 | 2 2 | 160 | | -0.550343 |
| 1 2 | 3 2 | 161 | | 0.727817 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
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 | | 0.761934 |
| 1 2 | 3 2 | 161 | | 0.593962 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061446 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
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= 0.425248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311621 8.479652
2 0.425308 11.573228
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.066322089081325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7007 %
Double Excitation Contribution : 5.2993 %
||T1||/||T2|| : 4.2274
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 | | 0.898774 |
| 1 2 | 2 2 | 160 | | 0.212811 |
| 1 2 | 4 2 | 162 | | -0.245734 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056559 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046176 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048888 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067492 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0361 %
Double Excitation Contribution : 4.9639 %
||T1||/||T2|| : 4.3756
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 | | 0.285104 |
| 1 2 | 2 2 | 160 | | -0.550436 |
| 1 2 | 3 2 | 161 | | 0.727879 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044560
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311779 8.483942
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311779 8.483938
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 -460.179851386261078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7428 %
Double Excitation Contribution : 5.2572 %
||T1||/||T2|| : 4.2452
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 | | 0.899073 |
| 1 2 | 2 2 | 160 | | 0.212709 |
| 1 2 | 4 2 | 162 | | -0.245691 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056067 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.045871 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048627 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066995 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.051529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194672
Printed all double excitations greater than 0.045857
*******************************************************************************
--------------------------
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= 0.468545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2919738156 7.9450116749
2 0.4023650755 10.9489106617
3 0.4663998356 12.6913851214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.199656574549181
@@ 2 2 -460.089265314639533
@@ 2 3 -460.025230554545601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6241 %
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
||T1||/||T2|| : 8.4664
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 | | 0.874793 |
| 1 2 | 2 2 | 160 | | 0.279796 |
| 1 2 | 3 2 | 161 | | -0.220889 |
| 1 2 | 4 2 | 162 | | -0.290982 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032592 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
||T1||/||T2|| : 8.7969
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 | | 0.363701 |
| 1 2 | 2 2 | 160 | | -0.496115 |
| 1 2 | 3 2 | 161 | | 0.753945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004612 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009997 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006724 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017771 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007236 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005912 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015435 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008029 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010723 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014222 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005986 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 |
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007580 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009108 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
||T1||/||T2|| : 8.2739
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 | | 0.793233 |
| 1 2 | 3 2 | 161 | | 0.571896 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
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= 0.466400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291973 7.944979
2 0.402364 10.948870
3 0.466398 12.691337
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 -460.025232336342299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6241 %
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
||T1||/||T2|| : 8.4664
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 | | 0.874799 |
| 1 2 | 2 2 | 160 | | 0.279787 |
| 1 2 | 3 2 | 161 | | -0.220879 |
| 1 2 | 4 2 | 162 | | -0.290981 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032593 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7243 %
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
||T1||/||T2|| : 8.7969
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 | | 0.363686 |
| 1 2 | 2 2 | 160 | | -0.496126 |
| 1 2 | 3 2 | 161 | | 0.753945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004611 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009996 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006725 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017770 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007235 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005913 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015434 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008028 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010724 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014223 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005987 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 |
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007579 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009107 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
||T1||/||T2|| : 8.2740
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 | | 0.793228 |
| 1 2 | 3 2 | 161 | | 0.571905 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
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= 0.402364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292047 7.947011
2 0.402421 10.950430
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.089209478129987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6310 %
Double Excitation Contribution (+/-): 0.2563 % / 1.1127 %
||T1||/||T2|| : 8.4881
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 | | 0.874898 |
| 1 2 | 2 2 | 160 | | 0.279729 |
| 1 2 | 3 2 | 161 | | -0.220797 |
| 1 2 | 4 2 | 162 | | -0.290921 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024529 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032436 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7309 %
Double Excitation Contribution (+/-): 0.2743 % / 0.9948 %
||T1||/||T2|| : 8.8202
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 | | 0.363630 |
| 1 2 | 2 2 | 160 | | -0.496189 |
| 1 2 | 3 2 | 161 | | 0.753974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007396 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006349 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005567 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008229 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005396 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011920 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005246 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004591 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006838 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004600 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005593 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005566 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011454 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013826 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009948 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005291 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011122 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005460 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007457 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006684 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012582 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005684 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007631 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006304 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017671 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007680 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012755 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006009 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005628 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007612 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008715 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005631 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018567 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008237 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008787 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005676 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005208 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004643 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009865 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007211 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007993 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006319 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009113 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004944 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007275 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004882 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005902 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006005 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006748 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005730 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008155 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019191 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006699 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008937 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015306 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019687 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006289 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007979 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007228 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008063 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006440 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010669 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004667 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013086 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012310 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005746 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005308 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014114 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004513 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011260 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007305 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004711 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004786 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007849 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020250 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005676 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009870 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005676 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007482 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004730 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010120 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006705 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015316 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006140 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007165 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005734 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005218 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004801 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014168 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006362 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005983 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004534 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005118 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006573 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004601 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006643 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005186 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006438 |
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004787 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007482 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004730 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010120 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006705 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015316 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007165 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005730 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008155 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009113 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007557 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004674 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007305 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006140 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004786 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007845 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004936 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005676 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004645 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009083 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005904 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004608 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007464 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.004506
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950332
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950333
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.199461005563649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6418 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1044 %
||T1||/||T2|| : 8.5220
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 | | 0.875035 |
| 1 2 | 2 2 | 160 | | 0.279653 |
| 1 2 | 3 2 | 161 | | -0.220660 |
| 1 2 | 4 2 | 162 | | -0.290861 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024326 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032200 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
*******************************************************************************
--------------------------
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= 0.476617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115481153 8.4776554656
2 0.4252467638 11.5715530743
3 0.4739610341 12.8971357997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.180082274815391
@@ 3 2 -460.066383626309289
@@ 3 3 -460.017669356017336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6806 %
Double Excitation Contribution : 5.3194 %
||T1||/||T2|| : 4.2189
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 | | 0.898615 |
| 1 3 | 2 2 | 182 | | 0.212889 |
| 1 3 | 4 2 | 184 | | -0.245777 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056780 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
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 | | 0.285153 |
| 1 3 | 2 2 | 182 | | -0.550335 |
| 1 3 | 3 2 | 183 | | 0.727819 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
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 | | 0.761942 |
| 1 3 | 3 2 | 183 | | 0.593952 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
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= 0.473961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311550 8.477712
2 0.425248 11.571598
3 0.473962 12.897171
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 -460.017668065970497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6806 %
Double Excitation Contribution : 5.3194 %
||T1||/||T2|| : 4.2189
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 | | 0.898619 |
| 1 3 | 2 2 | 182 | | 0.212882 |
| 1 3 | 4 2 | 184 | | -0.245776 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056781 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
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 | | 0.285140 |
| 1 3 | 2 2 | 182 | | -0.550343 |
| 1 3 | 3 2 | 183 | | 0.727817 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0733 %
Double Excitation Contribution : 4.9267 %
||T1||/||T2|| : 4.3929
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 | | 0.761934 |
| 1 3 | 3 2 | 183 | | 0.593962 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
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= 0.425248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311621 8.479652
2 0.425308 11.573228
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.066322089081439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7007 %
Double Excitation Contribution : 5.2993 %
||T1||/||T2|| : 4.2274
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 | | 0.898774 |
| 1 3 | 2 2 | 182 | | 0.212811 |
| 1 3 | 4 2 | 184 | | -0.245734 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067492 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056559 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046176 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048888 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0361 %
Double Excitation Contribution : 4.9639 %
||T1||/||T2|| : 4.3756
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 | | 0.285104 |
| 1 3 | 2 2 | 182 | | -0.550436 |
| 1 3 | 3 2 | 183 | | 0.727879 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044560
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311779 8.483942
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311779 8.483938
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 -460.179851386261475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7428 %
Double Excitation Contribution : 5.2572 %
||T1||/||T2|| : 4.2452
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 | | 0.899073 |
| 1 3 | 2 2 | 182 | | 0.212709 |
| 1 3 | 4 2 | 184 | | -0.245691 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066995 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056067 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.045871 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048627 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.051529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194672
Printed all double excitations greater than 0.045857
*******************************************************************************
--------------------------
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= 0.468545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2919738156 7.9450116749
2 0.4023650755 10.9489106617
3 0.4663998356 12.6913851214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.199656574549351
@@ 3 2 -460.089265314639704
@@ 3 3 -460.025230554545828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6241 %
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
||T1||/||T2|| : 8.4664
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 | | 0.874793 |
| 1 3 | 2 2 | 182 | | 0.279796 |
| 1 3 | 3 2 | 183 | | -0.220889 |
| 1 3 | 4 2 | 184 | | -0.290982 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032592 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
||T1||/||T2|| : 8.7969
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 | | 0.363701 |
| 1 3 | 2 2 | 182 | | -0.496115 |
| 1 3 | 3 2 | 183 | | 0.753945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007580 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004612 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014222 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005986 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017771 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 |
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009997 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008029 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010723 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007236 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005912 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015435 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006724 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009108 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
||T1||/||T2|| : 8.2739
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 | | 0.793233 |
| 1 3 | 3 2 | 183 | | 0.571896 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
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= 0.466400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291973 7.944979
2 0.402364 10.948870
3 0.466398 12.691337
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 -460.025232336342242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6241 %
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
||T1||/||T2|| : 8.4664
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 | | 0.874799 |
| 1 3 | 2 2 | 182 | | 0.279787 |
| 1 3 | 3 2 | 183 | | -0.220879 |
| 1 3 | 4 2 | 184 | | -0.290981 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032593 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7243 %
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
||T1||/||T2|| : 8.7969
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 | | 0.363686 |
| 1 3 | 2 2 | 182 | | -0.496126 |
| 1 3 | 3 2 | 183 | | 0.753945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007579 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004611 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014223 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005987 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017770 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 |
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009996 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008028 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010724 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007235 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005913 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015434 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006725 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009107 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
||T1||/||T2|| : 8.2740
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 | | 0.793228 |
| 1 3 | 3 2 | 183 | | 0.571905 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
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= 0.402364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292047 7.947011
2 0.402421 10.950430
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.089209478130101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6310 %
Double Excitation Contribution (+/-): 0.2563 % / 1.1127 %
||T1||/||T2|| : 8.4881
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 | | 0.874898 |
| 1 3 | 2 2 | 182 | | 0.279729 |
| 1 3 | 3 2 | 183 | | -0.220797 |
| 1 3 | 4 2 | 184 | | -0.290921 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032436 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024529 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7309 %
Double Excitation Contribution (+/-): 0.2743 % / 0.9948 %
||T1||/||T2|| : 8.8202
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 | | 0.363630 |
| 1 3 | 2 2 | 182 | | -0.496189 |
| 1 3 | 3 2 | 183 | | 0.753974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007396 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007482 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004730 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010120 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006705 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015316 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007165 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005730 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008155 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005567 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006349 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008229 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005396 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011920 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005246 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004591 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006838 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007557 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004674 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004600 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005593 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005566 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019191 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006699 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008937 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012582 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007631 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006304 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014168 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006362 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005983 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014114 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004513 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011260 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007305 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004711 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004786 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017671 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007680 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012755 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006009 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005628 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007612 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008715 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005631 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004643 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007165 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004534 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005118 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004944 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007275 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004882 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006573 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004601 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006643 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005186 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006438 |
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004787 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006748 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011454 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013826 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009948 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005291 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006319 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019687 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007979 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008063 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011122 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005460 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007457 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006440 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010669 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004667 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013086 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012310 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005746 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005308 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020250 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009870 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005676 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018567 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008237 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008787 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005676 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005208 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009865 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007211 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007993 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007482 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004730 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010120 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006705 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015316 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006140 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005218 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004801 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005902 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005730 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008155 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007305 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006140 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004786 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005676 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015306 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006684 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007849 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004645 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009113 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009083 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005734 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005904 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004608 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007845 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009113 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007464 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006289 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005684 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006005 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007228 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005676 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004936 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.004506
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950332
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950333
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.199461005563705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6418 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1044 %
||T1||/||T2|| : 8.5220
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 | | 0.875035 |
| 1 3 | 2 2 | 182 | | 0.279653 |
| 1 3 | 3 2 | 183 | | -0.220660 |
| 1 3 | 4 2 | 184 | | -0.290861 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032200 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024326 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
*******************************************************************************
--------------------------
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= 0.549506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5095280757 13.8649642332
2 0.5127517338 13.9526844317
3 0.5482883741 14.9196856049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.982102314440795
@@ 4 2 -459.978878656364145
@@ 4 3 -459.943342016045676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1491 %
Double Excitation Contribution : 4.8509 %
||T1||/||T2|| : 4.4288
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 | | 0.682001 |
| 3 2 | 1 2 | 79 | | 0.682001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3328 %
Double Excitation Contribution : 4.6672 %
||T1||/||T2|| : 4.5195
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 | | 0.679482 |
| 3 2 | 1 2 | 79 | | -0.679482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5134 %
Double Excitation Contribution : 4.4866 %
||T1||/||T2|| : 4.6140
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 | | 0.676747 |
| 3 2 | 2 2 | 80 | | -0.676747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014689 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016981 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.008473
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= 0.548288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509529 13.864989
2 0.512752 13.952703
3 0.548289 14.919710
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 -459.943341136927415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1491 %
Double Excitation Contribution : 4.8509 %
||T1||/||T2|| : 4.4288
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 | | 0.682001 |
| 3 2 | 1 2 | 79 | | 0.682001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3328 %
Double Excitation Contribution : 4.6672 %
||T1||/||T2|| : 4.5195
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 | | 0.679482 |
| 3 2 | 1 2 | 79 | | -0.679482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5134 %
Double Excitation Contribution : 4.4866 %
||T1||/||T2|| : 4.6140
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 | | 0.676747 |
| 3 2 | 2 2 | 80 | | -0.676747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014690 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016982 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.008473
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= 0.512752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509573 13.866189
2 0.512790 13.953715
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 -459.978840767507279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1619 %
Double Excitation Contribution : 4.8381 %
||T1||/||T2|| : 4.4350
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 | | 0.682048 |
| 3 2 | 1 2 | 79 | | 0.682048 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3450 %
Double Excitation Contribution : 4.6550 %
||T1||/||T2|| : 4.5257
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 | | 0.679527 |
| 3 2 | 1 2 | 79 | | -0.679527 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052609 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052609 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052609 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043151
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509575 13.866252
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 -459.982054980473890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1619 %
Double Excitation Contribution : 4.8381 %
||T1||/||T2|| : 4.4350
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 | | 0.682048 |
| 3 2 | 1 2 | 79 | | 0.682048 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043991
*******************************************************************************
--------------------------
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= 0.526838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4979271243 13.5492862874
2 0.5137293673 13.9792871945
3 0.5263210035 14.3219230429
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.993703265843692
@@ 4 2 -459.977901022790718
@@ 4 3 -459.965309386666718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7746 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
||T1||/||T2|| : 8.9782
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 | | 0.684674 |
| 3 2 | 1 2 | 79 | | 0.684674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5436 %
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
||T1||/||T2|| : 8.2257
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 | | 0.691494 |
| 3 2 | 1 2 | 79 | | -0.691494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1876 % / 0.8800 %
||T1||/||T2|| : 9.6267
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 | | 0.678670 |
| 3 2 | 2 2 | 80 | | 0.678670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.004133
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= 0.526321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497927 13.549280
2 0.513729 13.979280
3 0.526321 14.321922
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 -459.965309433365917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7746 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
||T1||/||T2|| : 8.9782
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 | | 0.684674 |
| 3 2 | 1 2 | 79 | | 0.684674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5436 %
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
||T1||/||T2|| : 8.2257
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 | | 0.691494 |
| 3 2 | 1 2 | 79 | | -0.691494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1876 % / 0.8800 %
||T1||/||T2|| : 9.6267
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 | | 0.678671 |
| 3 2 | 2 2 | 80 | | 0.678671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.004133
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= 0.513729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497921 13.549129
2 0.513723 13.979106
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.977907670595471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7746 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
||T1||/||T2|| : 8.9782
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 | | 0.684674 |
| 3 2 | 1 2 | 79 | | 0.684674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5436 %
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
||T1||/||T2|| : 8.2257
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 | | 0.691494 |
| 3 2 | 1 2 | 79 | | -0.691494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024136
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.497921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497954 13.550028
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.993676005026316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.2378 % / 0.9852 %
||T1||/||T2|| : 8.9871
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 | | 0.684684 |
| 3 2 | 1 2 | 79 | | 0.684684 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025175 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1098112090
Total MP2 energy: -460.4653827994
Total CC2 energy: -460.4666007742
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4801362 | 13.06517 | 105377.722 | 96.78 |
| ^1A1 | 2 | 0.5148191 | 14.00894 | 112989.724 | 97.47 |
| ^1A1 | 3 | 0.5587882 | 15.20540 | 122639.842 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4117763 | 11.20500 | 90374.445 | 99.27 |
| ^3A1 | 2 | 0.4815756 | 13.10434 | 105693.630 | 99.34 |
| ^3A1 | 3 | 0.5018660 | 13.65647 | 110146.850 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 |
| ^1B1 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 |
| ^1B1 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 |
| ^3B1 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 |
| ^3B1 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 |
| ^1B2 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 |
| ^1B2 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 |
| ^3B2 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 |
| ^3B2 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5148190 | 14.00894 | 112989.717 | 96.96 |
| ^1A2 | 2 | 0.5180989 | 14.09819 | 113709.555 | 97.12 |
| ^1A2 | 3 | 0.5552692 | 15.10964 | 121867.511 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5018656 | 13.65646 | 110146.771 | 99.18 |
| ^3A2 | 2 | 0.5192746 | 14.13018 | 113967.596 | 99.06 |
| ^3A2 | 3 | 0.5309108 | 14.44682 | 116521.451 | 99.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9864645390
2 ^1A1 -459.9517817064
3 ^1A1 -459.9078125330
1 ^3A1 -460.0548244992
2 ^3A1 -459.9850251558
3 ^3A1 -459.9647347924
1 ^1B1 -460.1499094296
2 ^1B1 -460.0361771298
3 ^1B1 -459.9880021497
1 ^3B1 -460.1708603538
2 ^3B1 -460.0606896647
3 ^3B1 -459.9964103440
1 ^1B2 -460.1499094296
2 ^1B2 -460.0361771298
3 ^1B2 -459.9880021497
1 ^3B2 -460.1708603538
2 ^3B2 -460.0606896647
3 ^3B2 -459.9964103440
1 ^1A2 -459.9517817405
2 ^1A2 -459.9485019137
3 ^1A2 -459.9113315316
1 ^3A2 -459.9647351557
2 ^3A2 -459.9473261959
3 ^3A2 -459.9356899756
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.4666007742
Total CCSD energy: -460.4803749946
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4769822 | 12.97935 | 104685.488 | 95.62 |
| ^1A1 | 2 | 0.5117394 | 13.92514 | 112313.811 | 96.61 |
| ^1A1 | 3 | 0.5539827 | 15.07464 | 121585.156 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4082444 | 11.10890 | 89599.298 | 99.04 |
| ^3A1 | 2 | 0.4799084 | 13.05897 | 105327.708 | 99.20 |
| ^3A1 | 3 | 0.4995723 | 13.59405 | 109643.444 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 |
| ^1B1 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 |
| ^1B1 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 |
| ^3B1 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 |
| ^3B1 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 |
| ^1B2 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 |
| ^1B2 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 |
| ^3B2 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 |
| ^3B2 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5117392 | 13.92513 | 112313.771 | 95.99 |
| ^1A2 | 2 | 0.5149250 | 14.01182 | 113012.975 | 96.19 |
| ^1A2 | 3 | 0.5495056 | 14.95281 | 120602.543 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4995714 | 13.59403 | 109643.240 | 99.00 |
| ^3A2 | 2 | 0.5155368 | 14.02847 | 113147.245 | 98.81 |
| ^3A2 | 3 | 0.5268379 | 14.33599 | 115627.561 | 99.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0033928115
2 ^1A1 -459.9686356130
3 ^1A1 -459.9263922576
1 ^3A1 -460.0721305500
2 ^3A1 -460.0004666402
3 ^3A1 -459.9808026987
1 ^1B1 -460.1658622062
2 ^1B1 -460.0528556900
3 ^1B1 -460.0037579626
1 ^3B1 -460.1865100799
2 ^3B1 -460.0765996739
3 ^3B1 -460.0118295616
1 ^1B2 -460.1658622062
2 ^1B2 -460.0528556900
3 ^1B2 -460.0037579626
1 ^3B2 -460.1865100799
2 ^3B2 -460.0765996739
3 ^3B2 -460.0118295616
1 ^1A2 -459.9686357946
2 ^1A2 -459.9654499866
3 ^1A2 -459.9308693700
1 ^3A2 -459.9808036315
2 ^3A2 -459.9648382100
3 ^3A2 -459.9535370579
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.4803749946
Total CC3 energy: -460.4916303901
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4745148 | 12.91221 | 104143.970 | 94.61 |
| ^1A1 | 2 | 0.5095774 | 13.86631 | 111839.311 | 95.94 |
| ^1A1 | 3 | 0.5527931 | 15.04227 | 121324.059 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4076394 | 11.09243 | 89466.503 | 98.84 |
| ^3A1 | 2 | 0.4790355 | 13.03522 | 105136.130 | 99.04 |
| ^3A1 | 3 | 0.4979514 | 13.54995 | 109287.705 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 |
| ^1B1 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 |
| ^1B1 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 |
| ^3B1 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 |
| ^3B1 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 |
| ^1B2 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 |
| ^1B2 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 |
| ^3B2 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 |
| ^3B2 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5095754 | 13.86625 | 111838.874 | 95.16 |
| ^1A2 | 2 | 0.5127896 | 13.95372 | 112544.312 | 95.35 |
| ^1A2 | 3 | 0.5482893 | 14.91971 | 120335.581 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4979544 | 13.55003 | 109288.354 | 98.78 |
| ^3A2 | 2 | 0.5137227 | 13.97911 | 112749.103 | 98.54 |
| ^3A2 | 3 | 0.5263210 | 14.32192 | 115514.097 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0171155438
2 ^1A1 -459.9820529879
3 ^1A1 -459.9388372966
1 ^3A1 -460.0839910030
2 ^3A1 -460.0125949291
3 ^3A1 -459.9936789635
1 ^1B1 -460.1798513863
2 ^1B1 -460.0663220891
3 ^1B1 -460.0176680660
1 ^3B1 -460.1994610056
2 ^3B1 -460.0892094781
3 ^3B1 -460.0252323363
1 ^1B2 -460.1798513863
2 ^1B2 -460.0663220891
3 ^1B2 -460.0176680660
1 ^3B2 -460.1994610056
2 ^3B2 -460.0892094781
3 ^3B2 -460.0252323363
1 ^1A2 -459.9820549805
2 ^1A2 -459.9788407675
3 ^1A2 -459.9433411369
1 ^3A2 -459.9936760050
2 ^3A2 -459.9779076706
3 ^3A2 -459.9653094334
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 41866.105 10928.402
Date and time (Linux) : Wed Jan 22 22:16:45 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 37 minutes 50 seconds
Total wall time used in DALTON: 3 hours 2 minutes 9 seconds
Date and time (Linux) : Wed Jan 22 22:16:45 2020
Host name : nazare070.cluster
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