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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:14:35 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.07003322 Isotope 1
1 : 0.00000000 0.00000000 -2.42996678 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 -2.4299667829
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.714462 0.000000 1.000000 0.000000
IC 1.714462 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 294774.19 MHz ( 9.832609 cm-1)
@ Nuclear repulsion energy : 6.800000000000 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 -1.23940209 -3.15024569 -10.50808854
Time used in DERHAM is 0.11 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 1.78 seconds
Total CPU time used in HERMIT: 2.08 seconds
Total wall time used in HERMIT: 0.54 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
-104.884328 -10.687194 -8.072778 -2.478820 -0.693510
-0.286609 -0.222224 -0.131292 -0.019393
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 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -460.023309182 1.52D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003814
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.103040458 2.88D-01 -7.97D-02 5 2 2 0
Virial theorem: -V/T = 1.999254
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.108746482 8.39D-02 -5.71D-03 5 2 2 0
Virial theorem: -V/T = 2.000470
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.109403050 2.38D-02 -6.57D-04 5 2 2 0
Virial theorem: -V/T = 2.000126
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.109505055 5.79D-03 -1.02D-04 5 2 2 0
Virial theorem: -V/T = 2.000166
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.109511446 1.27D-03 -6.39D-06 5 2 2 0
Virial theorem: -V/T = 2.000169
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.109511693 3.34D-04 -2.48D-07 5 2 2 0
Virial theorem: -V/T = 2.000172
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.109511712 8.41D-05 -1.85D-08 5 2 2 0
Virial theorem: -V/T = 2.000171
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.109511713 8.95D-06 -9.57D-10 5 2 2 0
Virial theorem: -V/T = 2.000171
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.109511713 8.90D-07 -8.01D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.109511712721 8.90D-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 -104.85091381 -10.57509282 -8.04214679 -1.10808401 -0.61496706
0.09489234 0.24594129 0.25715619 0.39771418 0.51760547
0.69432723 0.93972264 1.04869406 1.08788450 1.47605794
1.50666194 1.51696171 1.54287994 2.15887428 2.25074282
2.30937168 2.43986348 2.61727680 3.13033258 3.73554949
2 B1 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
7.95380181 8.65552330
3 B2 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
7.95380181 8.65552330
4 A2 0.51760547 1.47605794 1.50666194 2.30937168 3.93983888
4.00475945 4.04249573 4.33459994 6.66293760 8.21226240
8.71384522
E(LUMO) : 0.09489234 au (symmetry 1)
- E(HOMO) : -0.47551345 au (symmetry 2)
------------------------------------------
gap : 0.57040579 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.339 0.354
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.109511712721
@ Nuclear repulsion: 6.800000000000
@ Electronic energy: -466.909511712721
@ Final gradient norm: 0.000000890170
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 -0.0003 -0.0022 0.3550 0.6692 0.4249 -0.1560
2 H :s 0.0001 0.0000 0.0007 -0.0151 -0.0248 0.0739 0.2853
3 H :s 0.0001 0.0001 0.0022 -0.1129 -0.1004 -0.3280 -1.8511
4 H :s 0.0000 0.0003 0.0006 -0.0941 -0.1371 2.1799 0.9844
5 H :pz -0.0001 -0.0003 -0.0002 0.0029 0.0055 0.0518 0.0085
6 H :pz 0.0004 0.0010 0.0006 0.0140 0.0074 -0.2103 0.0016
7 H :pz 0.0001 -0.0000 0.0006 0.0105 0.0147 0.2341 0.1731
10 H :dzz -0.0000 0.0000 -0.0001 0.0015 0.0014 0.0021 0.0119
11 H :dxx 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
12 H :dyy 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0019 0.0553 0.1762
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
16 H :fzzz -0.0000 -0.0001 -0.0000 0.0000 0.0011 0.0228 0.0103
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 -0.0002 -0.0007
18 Cl :s 0.0023 -1.0039 0.0015 -0.0039 -0.0087 -0.0116 -0.0081
19 Cl :s 0.0061 -0.0120 -0.0080 0.9306 -0.2894 -0.2717 0.0927
20 Cl :s 0.0012 0.0096 -0.0007 0.0219 0.0315 0.1590 0.2375
21 Cl :s -0.0036 -0.0172 0.0003 -0.0411 -0.0182 0.5898 -0.2226
22 Cl :s -0.0015 0.0009 0.0018 -0.0375 -0.1864 -2.8253 -0.4570
23 Cl :pz -0.0028 -0.0050 0.9888 0.0072 0.0161 -0.1436 0.3424
24 Cl :pz -0.0094 -0.0273 -0.0357 -0.0712 -0.7356 -0.1348 1.1159
25 Cl :pz 0.0055 0.0177 0.0226 -0.0012 -0.0104 0.6460 -1.9467
26 Cl :pz 0.0056 0.0161 0.0247 0.0042 0.0080 -0.9169 4.0053
27 Cl :pz 0.0021 0.0063 0.0075 0.0149 0.0593 1.1935 -1.6474
28 Cl :dxx -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
29 Cl :dyy -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
30 Cl :dzz -0.0006 0.0005 -0.0008 0.0073 0.0248 0.0228 -0.0605
31 Cl :dxx -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
32 Cl :dyy -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
33 Cl :dzz 0.0001 0.0041 0.0048 -0.0008 -0.0126 -0.0050 0.0906
34 Cl :dxx -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
35 Cl :dyy -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
36 Cl :dzz -0.0001 0.0011 -0.0002 0.0082 0.0384 0.1445 -0.0119
37 Cl :fxxz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
38 Cl :fyyz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
40 Cl :fxxz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
41 Cl :fyyz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0011 -0.0029 0.1565 -0.4725
44 Cl :g500 -0.0000 0.0013 0.0003 -0.0007 -0.0038 -0.0037 0.0148
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0016 0.0046 0.0047 -0.0195
Orbital 8 9 10 11 12 13 14
1 H :s 0.1318 0.2711 0.0000 -0.4825 0.3092 0.9840 -1.9661
2 H :s -0.0269 -0.0512 -0.0000 -0.2385 0.0686 0.3729 -1.4307
3 H :s -0.1551 -0.4560 -0.0000 2.4701 2.9771 6.2641 6.1489
4 H :s 0.6072 -3.4962 -0.0000 -0.4281 -0.4996 2.4290 0.4484
5 H :pz -0.0556 -0.1764 0.0000 -0.4957 -0.0148 0.2221 0.4112
6 H :pz 0.1991 0.6197 -0.0000 1.7826 0.0843 -0.6566 -1.6499
7 H :pz -0.3618 -0.9398 -0.0000 -1.1532 1.6121 5.2105 1.4752
8 H :dxx -0.0020 -0.0053 0.0003 -0.0072 0.0045 0.0151 -0.0167
9 H :dyy -0.0020 -0.0053 -0.0003 -0.0072 0.0045 0.0151 -0.0167
10 H :dzz -0.0010 0.0060 -0.0000 -0.0137 -0.0012 -0.0145 -0.0409
11 H :dxx -0.0176 -0.0160 -0.0032 -0.1168 0.0092 0.0341 -0.5003
12 H :dyy -0.0176 -0.0160 0.0032 -0.1168 0.0092 0.0341 -0.5003
13 H :dzz -0.0185 -0.0336 -0.0000 -0.1817 0.1363 0.4961 -0.5578
14 H :fxxz -0.0205 -0.0703 0.0006 -0.1774 -0.0040 0.0917 0.1530
15 H :fyyz -0.0205 -0.0703 -0.0006 -0.1774 -0.0040 0.0917 0.1530
16 H :fzzz -0.0199 -0.0628 0.0000 -0.1941 0.0027 0.1107 0.1365
17 Cl :s -0.0127 0.0065 -0.0000 -0.0035 0.0285 -0.0131 -0.0033
18 Cl :s -0.2161 0.1116 0.0000 -0.0627 0.5437 -0.2635 -0.0643
19 Cl :s -0.3565 0.0458 0.0000 -0.2115 2.0321 -1.0767 -0.1903
20 Cl :s 4.2818 -2.8928 -0.0000 1.7639 -10.5265 6.9604 1.6617
21 Cl :s -1.7113 -0.3477 0.0000 -0.9659 10.4527 -8.9175 -2.3997
22 Cl :s -11.6078 13.0214 0.0000 -3.8872 14.2777 -14.4638 -3.1472
23 Cl :pz 0.2410 0.7207 -0.0000 -0.3019 -0.2521 -0.0396 -0.9807
24 Cl :pz 1.1787 3.0047 -0.0000 -0.9874 -0.4873 0.3310 -3.1447
25 Cl :pz -1.3396 -3.3792 0.0000 1.8851 2.2103 0.6094 5.9015
26 Cl :pz 2.5308 5.5895 -0.0000 -4.1111 -3.7337 2.3716 -11.0758
27 Cl :pz -0.6191 -3.9315 0.0000 1.4009 0.7479 2.4184 2.3618
28 Cl :dxx 0.1106 -0.0735 -0.0681 0.0898 -0.2854 0.1439 0.0729
29 Cl :dyy 0.1106 -0.0735 0.0681 0.0898 -0.2854 0.1439 0.0729
30 Cl :dzz 0.1448 -0.0701 0.0000 -0.0759 -0.2526 0.1019 -0.0176
31 Cl :dxx 0.5772 -0.4074 -0.0526 0.2220 -1.4013 0.9718 0.1524
32 Cl :dyy 0.5772 -0.4074 0.0526 0.2220 -1.4013 0.9718 0.1524
33 Cl :dzz 0.5602 -0.3756 -0.0000 0.3155 -1.4835 0.9638 0.3658
34 Cl :dxx 1.9441 -1.8324 -0.4867 1.0189 -3.4368 2.6736 0.3724
35 Cl :dyy 1.9441 -1.8324 0.4867 1.0189 -3.4368 2.6736 0.3724
36 Cl :dzz 2.1741 -1.2667 -0.0000 0.1234 -4.5543 -0.1712 0.5305
37 Cl :fxxz -0.0130 -0.0224 -0.0004 0.0203 0.0320 0.0136 0.0524
38 Cl :fyyz -0.0130 -0.0224 0.0004 0.0203 0.0320 0.0136 0.0524
39 Cl :fzzz -0.0090 -0.0079 -0.0000 0.0015 0.0244 0.0153 0.0315
40 Cl :fxxz -0.3354 -0.7399 0.0063 0.4794 0.6272 0.1022 1.5195
41 Cl :fyyz -0.3354 -0.7399 -0.0063 0.4794 0.6272 0.1022 1.5195
42 Cl :fzzz -0.3643 -0.8143 0.0000 0.5052 0.7857 0.5100 1.5222
43 Cl :g500 0.0321 -0.0175 0.0084 0.0135 -0.0814 0.0379 0.0257
44 Cl :g500 0.0641 -0.0350 -0.0000 0.0271 -0.1627 0.0758 0.0514
45 Cl :g500 0.0658 -0.0478 0.0069 0.0220 -0.1409 0.0900 0.0042
46 Cl :g500 0.0321 -0.0175 -0.0084 0.0135 -0.0814 0.0379 0.0257
47 Cl :g500 0.0658 -0.0478 -0.0069 0.0220 -0.1409 0.0900 0.0042
48 Cl :g500 0.0358 -0.0266 0.0000 0.0112 -0.0746 0.0042 0.0033
Orbital 15
28 Cl :dxx -0.4622
29 Cl :dyy 0.4622
31 Cl :dxx 0.8069
32 Cl :dyy -0.8069
34 Cl :dxx 0.5125
35 Cl :dyy -0.5125
43 Cl :g500 -0.1498
45 Cl :g500 -0.1507
46 Cl :g500 0.1498
47 Cl :g500 0.1507
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
2 H :px -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
3 H :px -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
4 H :dxz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
5 H :dxz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
6 H :fxxx -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
7 H :fxyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
8 H :fxzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
9 Cl :px -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
10 Cl :px 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
11 Cl :px 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
12 Cl :px -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
13 Cl :px -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
14 Cl :dxz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
15 Cl :dxz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
16 Cl :dxz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
17 Cl :fxxx -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
18 Cl :fxyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
19 Cl :fxzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
20 Cl :fxxx -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
21 Cl :fxyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
22 Cl :fxzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
2 H :px -0.0000 2.3140 8.3027 1.1465 0.8492
3 H :px -0.0000 -1.6612 -1.5106 -0.3261 1.4875
4 H :dxz -0.0000 0.0137 0.0235 0.0044 -0.1657
5 H :dxz -0.0000 -0.2234 -0.1123 -0.0274 1.8677
6 H :fxxx -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
7 H :fxyy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
8 H :fxzz -0.0000 -0.2585 -0.8034 -0.1159 -0.0534
9 Cl :px 0.0000 0.2234 -0.2732 0.9836 0.0225
10 Cl :px 0.0000 0.6734 -1.0540 4.5862 0.0553
11 Cl :px -0.0000 -0.7713 1.7951 -11.3564 -0.5436
12 Cl :px -0.0000 0.8885 -3.7929 30.8218 1.0148
13 Cl :px -0.0000 0.1147 0.7182 -2.6616 -0.2286
14 Cl :dxz -0.0000 0.4756 0.2561 0.0535 0.3920
15 Cl :dxz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
16 Cl :dxz -0.0000 -1.2932 -0.0985 -0.1019 1.1553
17 Cl :fxxx 0.0217 0.0152 0.0079 -0.1854 -0.0254
18 Cl :fxyy -0.0650 0.0152 0.0079 -0.1854 -0.0254
19 Cl :fxzz 0.0000 -0.0510 0.0608 -0.1747 0.0770
20 Cl :fxxx -0.2167 -0.2696 0.6265 -4.1936 -0.0931
21 Cl :fxyy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
22 Cl :fxzz -0.0000 0.6556 0.0669 -4.1983 -1.0884
23 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
24 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
25 Cl :g500 -0.0000 0.1303 0.0604 0.0124 0.1191
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
2 H :py -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
3 H :py -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
4 H :dyz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
5 H :dyz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
6 H :fxxy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
7 H :fyyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
8 H :fyzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
9 Cl :py -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
10 Cl :py 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
11 Cl :py 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
12 Cl :py -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
13 Cl :py -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
14 Cl :dyz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
15 Cl :dyz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
16 Cl :dyz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
17 Cl :fxxy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
18 Cl :fyyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
19 Cl :fyzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
20 Cl :fxxy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
21 Cl :fyyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
22 Cl :fyzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
2 H :py -0.0000 2.3140 8.3027 1.1465 0.8492
3 H :py 0.0000 -1.6612 -1.5106 -0.3261 1.4875
4 H :dyz -0.0000 0.0137 0.0235 0.0044 -0.1657
5 H :dyz 0.0000 -0.2234 -0.1123 -0.0274 1.8677
6 H :fxxy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
7 H :fyyy -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
8 H :fyzz 0.0000 -0.2585 -0.8034 -0.1159 -0.0534
9 Cl :py -0.0000 0.2234 -0.2732 0.9836 0.0225
10 Cl :py -0.0000 0.6734 -1.0540 4.5862 0.0553
11 Cl :py 0.0000 -0.7713 1.7951 -11.3564 -0.5436
12 Cl :py 0.0000 0.8885 -3.7929 30.8218 1.0148
13 Cl :py 0.0000 0.1147 0.7182 -2.6616 -0.2286
14 Cl :dyz -0.0000 0.4756 0.2561 0.0535 0.3920
15 Cl :dyz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
16 Cl :dyz 0.0000 -1.2932 -0.0985 -0.1019 1.1553
17 Cl :fxxy -0.0650 0.0152 0.0079 -0.1854 -0.0254
18 Cl :fyyy 0.0217 0.0152 0.0079 -0.1854 -0.0254
19 Cl :fyzz -0.0000 -0.0510 0.0608 -0.1747 0.0770
20 Cl :fxxy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
21 Cl :fyyy -0.2167 -0.2696 0.6265 -4.1936 -0.0931
22 Cl :fyzz 0.0000 0.6556 0.0669 -4.1983 -1.0884
23 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
24 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
25 Cl :g500 0.0000 0.1303 0.0604 0.0124 0.1191
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0006 -0.0002 0.0340 -0.1406 0.0000 0.0230 0.0430
2 H :dxy 0.0065 -0.0101 -0.2216 1.1495 0.0000 -0.1035 -0.2978
3 H :fxyz -0.0013 -0.0049 0.0173 -0.0052 0.0000 0.0717 0.1373
4 Cl :dxy 0.1363 -0.9244 0.0139 -0.0024 0.0000 -0.3742 0.0894
5 Cl :dxy 0.1052 1.6138 -0.0071 0.0007 -0.0000 -2.3264 0.8302
6 Cl :dxy 0.9733 1.0250 0.0509 -0.2750 0.0000 -0.5602 0.2588
7 Cl :fxyz 0.0008 0.0040 -0.0948 -0.0401 0.0000 -0.1324 -0.4310
8 Cl :fxyz -0.0125 0.0091 0.9628 0.6166 -0.0000 0.0465 0.1430
9 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 -0.2887 0.3756 -0.2360
10 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 0.2887 0.3756 -0.2360
11 Cl :g500 -0.0138 -0.3014 0.0008 0.0436 0.0000 0.5730 0.4220
Orbital 8 9 10
1 H :dxy 0.0076 0.1106 -1.2425
2 H :dxy -0.2795 0.2184 0.7391
3 H :fxyz -0.0128 1.0672 0.1734
4 Cl :dxy 0.0084 0.0529 -0.3032
5 Cl :dxy -0.0369 0.0528 1.0587
6 Cl :dxy 0.0639 -0.0156 -0.1301
7 Cl :fxyz 1.1891 0.0956 -0.0484
8 Cl :fxyz -0.7674 0.2255 0.1956
9 Cl :g500 -0.0426 0.0245 -0.0958
10 Cl :g500 -0.0426 0.0245 -0.0958
11 Cl :g500 0.2785 -0.3457 -0.1779
Total CPU time used in SIRIUS : 1.41 seconds
Total wall time used in SIRIUS : 0.37 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 : -460.4653666230133808
Iter. 1: Coupled cluster CC2 energy : -460.4653282214558772
Iter. 2: Coupled cluster CC2 energy : -460.4666087824000442
Iter. 3: Coupled cluster CC2 energy : -460.4667081565791591
Iter. 4: Coupled cluster CC2 energy : -460.4666644560704185
Iter. 5: Coupled cluster CC2 energy : -460.4666667543215794
Iter. 6: Coupled cluster CC2 energy : -460.4666679740789732
Iter. 7: Coupled cluster CC2 energy : -460.4666676308781916
Iter. 8: Coupled cluster CC2 energy : -460.4666675790051613
Iter. 9: Coupled cluster CC2 energy : -460.4666675957749931
Iter. 10: Coupled cluster CC2 energy : -460.4666675984165636
CC2 energy converged to within 0.10D-07 is -460.466667598417
Final 2-norm of the CC vector function: 1.14937442D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total MP2 energy: -460.4653666230
Total CC2 energy: -460.4666675984
+--------------------------------------------+
! 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 0.4488586467 12.2140650905
2 0.5109782573 13.9044256814
3 0.5553635332 15.1122104781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.017808951747327
@@ 1 2 -459.955689341152208
@@ 1 3 -459.911304065215859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8628 %
Double Excitation Contribution : 3.1372 %
||T1||/||T2|| : 5.5565
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 | | 0.914575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.040114 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043231 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037801 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3652 %
Double Excitation Contribution : 2.6348 %
||T1||/||T2|| : 6.0790
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 | | 0.686592 |
| 3 3 | 1 2 | 285 | | -0.686592 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047486 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2538 %
Double Excitation Contribution : 2.7462 %
||T1||/||T2|| : 5.9510
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 | | 0.683197 |
| 3 3 | 2 2 | 286 | | -0.683197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012345 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010205 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.010144 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.018433 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.017446 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010801 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008470 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.007354 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015289 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009473 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016407 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012364 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009262 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.008879 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012345 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010205 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.010144 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.018433 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.017446 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010801 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008470 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.007354 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015289 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009473 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016407 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012364 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009262 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.008879 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009268 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028892 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.008684 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012470 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011676 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019303 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017717 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011955 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.016750 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007525 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.008815 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019492 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019492 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009796 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009796 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009268 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028892 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.008684 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012470 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011676 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019303 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017717 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011955 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.016750 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007525 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.008815 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008860 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025683 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.007217 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.009798 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009155 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012455 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017161 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010380 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010207 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.007783 |
| 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007036 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.006730 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.028015 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012355 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.008257 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015607 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.010141 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007917 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.011237 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017165 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.017635 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008860 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025683 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.007217 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.009798 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.028015 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012355 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.008257 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015607 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009155 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012455 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017161 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010380 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010207 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.007783 |
| 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007036 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.006730 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.017635 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.010141 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007917 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.011237 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017165 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014803 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007772 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.008925 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014803 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007772 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.008925 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012068 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008671 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008671 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.006629
--------------------------
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 0.3584916041 9.7550527745
2 0.4773366946 12.9889921931
3 0.4975307821 13.5385012688
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.108175994342048
@@ 1 2 -459.989330903861116
@@ 1 3 -459.969136816287858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.1863 % / 0.4712 %
||T1||/||T2|| : 12.2926
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 | | 0.847127 |
| 1 1 | 2 5 | 174 | | -0.350758 |
| 1 1 | 3 5 | 175 | | 0.210357 |
| 1 1 | 4 5 | 176 | | 0.299689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004083 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012719 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006723 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.015625 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.010406 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008921 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005821 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (+) 15883 | -0.003629 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008087 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006687 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.004329 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.003794 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.005884 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.003738 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003621 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003338 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004650 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.005190 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.003876 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.004252 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004162 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004111 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006540 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006186 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005305 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008740 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004480 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.005580 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.003507 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004465 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007718 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003513 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005305 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009346 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015487 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003722 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005863 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003917 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006783 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003632 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006013 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003244 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.004679 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.011970 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012681 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004152 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003796 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005804 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006055 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004909 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003729 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005268 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008356 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006618 |
| 2 1 2 1 | 3 6 2 5 | 241 178 | (+) 29098 | 0.003373 |
| 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | -0.003295 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003326 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003799 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009346 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015487 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003722 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005863 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003917 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006783 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003632 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006013 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003244 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.004679 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.011970 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012681 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004152 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003796 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005804 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006055 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004909 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003729 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005268 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008356 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006618 |
| 3 1 3 1 | 3 6 2 5 | 287 178 | (+) 41219 | 0.003373 |
| 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | -0.003295 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003326 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003799 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004125 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005851 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.003428 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.003749 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003961 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003517 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006098 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003961 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005268 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006098 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005207 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005207 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004125 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003961 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005268 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006098 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005851 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.003428 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.003749 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003961 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003517 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006098 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005207 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3032 %
Double Excitation Contribution (+/-): 0.2731 % / 0.4237 %
||T1||/||T2|| : 11.9376
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 | | 0.665460 |
| 3 3 | 1 2 | 285 | | 0.665460 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1463 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6284 %
||T1||/||T2|| : 10.7765
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 | | -0.677883 |
| 3 3 | 1 2 | 285 | | 0.677883 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018480
*******************************************************************************
--------------------------
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 0.2856327772 7.7724632421
2 0.4285706016 11.6619993017
3 0.4749740075 12.9247002081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.181034821261733
@@ 2 2 -460.038096996800618
@@ 2 3 -459.991693590904902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5088 %
Double Excitation Contribution : 3.4912 %
||T1||/||T2|| : 5.2577
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 | | 0.917864 |
| 1 2 | 2 2 | 160 | | -0.234093 |
| 1 2 | 4 2 | 162 | | 0.222835 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055808 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.038767 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051246 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.041580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5497 %
Double Excitation Contribution : 3.4503 %
||T1||/||T2|| : 5.2899
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 | | 0.261181 |
| 1 2 | 2 2 | 160 | | 0.716926 |
| 1 2 | 3 2 | 161 | | -0.596944 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.045158 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6938 %
Double Excitation Contribution : 3.3062 %
||T1||/||T2|| : 5.4080
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 | | 0.609696 |
| 1 2 | 3 2 | 161 | | 0.760866 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.060616 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.043280 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036366
*******************************************************************************
--------------------------
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 0.2637914170 7.1781295979
2 0.4072344282 11.0814124893
3 0.4662997795 12.6886624568
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.202876181466308
@@ 2 2 -460.059433170216948
@@ 2 3 -460.000367818924133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.2284 % / 0.7161 %
||T1||/||T2|| : 10.2409
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 | | 0.899528 |
| 1 2 | 2 2 | 160 | | -0.295932 |
| 1 2 | 4 2 | 162 | | 0.257291 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023649 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0393 %
Double Excitation Contribution (+/-): 0.2702 % / 0.6904 %
||T1||/||T2|| : 10.1535
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 | | 0.314935 |
| 1 2 | 2 2 | 160 | | 0.669575 |
| 1 2 | 3 2 | 161 | | -0.637717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006242 |
| 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004302 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005657 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004680 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.005172 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.008944 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004796 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008371 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004627 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004431 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004578 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.012583 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011539 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008148 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004330 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010860 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007598 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006852 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004175 |
| 2 2 1 2 | 20 5 5 1 | 112 220 | (-) 48949 | -0.004045 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009499 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.015624 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006101 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007596 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005925 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008042 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014982 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005986 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.012807 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004312 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005077 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.005937 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005355 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004118 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012490 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005062 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.006968 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008763 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010379 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006008 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005596 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007601 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005240 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006858 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004086 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004563 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004267 |
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004070 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004432 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006695 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.005851 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005736 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005127 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.003968 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015954 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005828 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007342 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013011 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015293 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005322 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005947 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006597 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006440 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.015604 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015487 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006771 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.012042 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.012384 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005749 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.006173 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008964 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003990 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.006748 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004290 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007037 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014326 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005677 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.007494 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006115 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006283 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011229 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005808 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010813 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004077 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004042 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005603 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004977 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004563 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004609 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005604 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.015697 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006913 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007449 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004511 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (+) 50828 | 0.004018 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004074 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006115 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006283 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011229 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005808 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010813 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004042 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005736 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005127 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007601 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006357 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004175 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004290 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004077 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006981 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007741 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005581 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9646 %
Double Excitation Contribution (+/-): 0.2880 % / 0.7474 %
||T1||/||T2|| : 9.7764
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 | | 0.645196 |
| 1 2 | 3 2 | 161 | | 0.737794 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.021926 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.020861 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020351
*******************************************************************************
--------------------------
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 0.2856327772 7.7724632421
2 0.4285706016 11.6619993017
3 0.4749740075 12.9247002081
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.181034821261676
@@ 3 2 -460.038096996800562
@@ 3 3 -459.991693590904902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5088 %
Double Excitation Contribution : 3.4912 %
||T1||/||T2|| : 5.2577
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 | | 0.917864 |
| 1 3 | 2 2 | 182 | | -0.234093 |
| 1 3 | 4 2 | 184 | | 0.222835 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051246 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055808 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.038767 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.041580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5497 %
Double Excitation Contribution : 3.4503 %
||T1||/||T2|| : 5.2899
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 | | 0.261181 |
| 1 3 | 2 2 | 182 | | 0.716926 |
| 1 3 | 3 2 | 183 | | -0.596944 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050325 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.045158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6938 %
Double Excitation Contribution : 3.3062 %
||T1||/||T2|| : 5.4080
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 | | 0.609696 |
| 1 3 | 3 2 | 183 | | 0.760866 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041048 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.043280 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036366
*******************************************************************************
--------------------------
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 0.2637914170 7.1781295979
2 0.4072344282 11.0814124893
3 0.4662997795 12.6886624568
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.202876181466252
@@ 3 2 -460.059433170216948
@@ 3 3 -460.000367818924076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.2284 % / 0.7161 %
||T1||/||T2|| : 10.2409
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 | | 0.899528 |
| 1 3 | 2 2 | 182 | | -0.295932 |
| 1 3 | 4 2 | 184 | | 0.257291 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025353 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0393 %
Double Excitation Contribution (+/-): 0.2702 % / 0.6904 %
||T1||/||T2|| : 10.1535
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 | | 0.314935 |
| 1 3 | 2 2 | 182 | | 0.669575 |
| 1 3 | 3 2 | 183 | | -0.637717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006242 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006115 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006283 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011229 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005808 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010813 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004042 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005736 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005127 |
| 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004302 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004680 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005657 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.005172 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.008944 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004796 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008371 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004627 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004431 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006357 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004578 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015954 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005828 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007342 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.015624 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007596 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008042 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.015697 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006913 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007449 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008964 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003990 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.006748 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004290 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014982 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005986 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.012807 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004312 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005077 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.005937 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005355 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004118 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004042 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004511 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005240 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006858 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004086 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (+) 57582 | 0.004018 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004074 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004563 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.012583 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011539 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008148 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004330 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005596 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004432 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006695 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.005851 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015293 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005947 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006440 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010860 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007598 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006852 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004175 |
| 1 2 3 2 | 39 12 1 2 | 176 250 | (-) 55703 | -0.004045 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.015604 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015487 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006771 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.012042 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.012384 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005749 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.006173 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014326 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.007494 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012490 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005062 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.006968 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008763 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010379 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006008 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006115 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006283 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011229 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005808 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010813 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004077 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004563 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004267 |
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004070 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004977 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005604 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005736 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005127 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.003968 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004175 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004290 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004077 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013011 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009499 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007037 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007601 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007741 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005603 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005581 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006981 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007601 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006718 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005322 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006101 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004609 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006597 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005925 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9646 %
Double Excitation Contribution (+/-): 0.2880 % / 0.7474 %
||T1||/||T2|| : 9.7764
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 | | 0.645196 |
| 1 3 | 3 2 | 183 | | 0.737794 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023871 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.020861 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.021926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020351
*******************************************************************************
--------------------------
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. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5109782136 13.9044244941
2 0.5139482372 13.9852429476
3 0.5522632764 15.0278481990
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.955689384782431
@@ 4 2 -459.952719361174388
@@ 4 3 -459.914404322024495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8653 %
Double Excitation Contribution : 3.1347 %
||T1||/||T2|| : 5.5589
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 | | 0.684831 |
| 3 2 | 1 2 | 79 | | 0.684823 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050487 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044241 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044241 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0205 %
Double Excitation Contribution : 2.9795 %
||T1||/||T2|| : 5.7064
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 | | 0.680231 |
| 3 2 | 1 2 | 79 | | -0.680229 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041594 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041594 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041594 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2105 %
Double Excitation Contribution : 2.7895 %
||T1||/||T2|| : 5.9033
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 | | -0.677078 |
| 3 2 | 2 2 | 80 | | 0.677068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008127 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.006692 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008127 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010362 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008964 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.006693 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010363 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008964 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008883 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012476 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027932 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010368 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012340 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027932 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012340 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008268 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006908 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015432 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.008267 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015432 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027932 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.008267 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012340 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015432 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008883 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012476 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027932 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008267 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010368 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006908 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012340 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015433 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010733 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007779 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011150 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007258 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007258 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.010734 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010734 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007779 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007779 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.010734 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007779 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011150 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007257 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011150 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011151 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007258 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008829 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017533 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014863 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.015776 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009120 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.008633 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008829 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016829 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010462 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009107 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.011927 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007387 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013385 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009049 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008020 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.011976 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009979 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014668 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007715 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.009782 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028218 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009871 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.007551 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014013 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.011976 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007922 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008595 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.007291 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014669 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007714 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008829 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.009782 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012023 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010029 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009849 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014668 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007714 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019079 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009871 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011980 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.011976 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008761 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007463 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.011976 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.009782 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.009782 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017533 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014863 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.015776 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009120 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.008634 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008829 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.007551 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014013 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.011976 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007922 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016829 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010462 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009107 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.011928 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008761 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007463 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.011976 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.011976 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009979 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019079 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009871 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008595 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.007291 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012023 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010029 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009850 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014669 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007714 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011980 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.011976 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028218 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009871 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007387 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013385 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009049 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.006681
*******************************************************************************
--------------------------
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. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4975302164 13.5384858747
2 0.5151890517 14.0190072269
3 0.5289398250 14.3931848031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.969137382011866
@@ 4 2 -459.951478546705061
@@ 4 3 -459.937727773378526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1463 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6284 %
||T1||/||T2|| : 10.7764
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 | | 0.677881 |
| 3 2 | 1 2 | 79 | | 0.677880 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019185 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0169 %
Double Excitation Contribution (+/-): 0.2370 % / 0.7461 %
||T1||/||T2|| : 10.0359
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 | | -0.688551 |
| 3 2 | 1 2 | 79 | | 0.688555 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024246 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2658 %
Double Excitation Contribution (+/-): 0.1856 % / 0.5486 %
||T1||/||T2|| : 11.6278
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 | | 0.671235 |
| 3 2 | 2 2 | 80 | | 0.671232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003880 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003726 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003879 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005039 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004333 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003727 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005039 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004333 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004205 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008216 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004880 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005596 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012948 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005966 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003572 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004832 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.003656 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006996 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005596 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012949 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.003656 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005966 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006996 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004205 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008216 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003572 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004832 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004880 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004763 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004583 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005748 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003865 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003570 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.005235 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005747 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004210 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003865 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003571 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005498 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003579 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004583 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006034 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005499 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004323 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003579 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004763 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.003550 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.009578 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008028 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005380 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005712 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007049 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007418 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007365 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003775 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004438 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.003582 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004151 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004323 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004547 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.007724 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004830 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003893 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004122 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003460 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005486 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003683 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005028 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004305 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003434 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003590 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005310 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013454 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003836 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006282 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004209 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004016 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004313 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003519 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004763 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007110 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005721 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004838 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004673 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006247 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003804 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009196 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004020 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003876 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004120 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005781 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005893 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003950 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.003550 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004767 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005315 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.009577 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008027 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005380 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005713 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007048 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007417 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007365 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003776 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004438 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.003582 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004151 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004323 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006282 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004209 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004548 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.007725 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004831 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003893 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004123 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003461 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005486 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003951 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003589 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007110 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009195 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004019 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004017 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004313 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003519 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005722 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004838 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004673 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006247 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003804 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005781 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005893 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013453 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003835 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003683 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003877 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005030 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004120 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004305 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003427
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 : -460.4666675984165636
Iter. 1: Coupled cluster CCSD energy : -460.4758223134920172
Iter. 2: Coupled cluster CCSD energy : -460.4806467901142355
Iter. 3: Coupled cluster CCSD energy : -460.4806261701746735
Iter. 4: Coupled cluster CCSD energy : -460.4806030625078961
Iter. 5: Coupled cluster CCSD energy : -460.4806152169731490
Iter. 6: Coupled cluster CCSD energy : -460.4806154148624842
Iter. 7: Coupled cluster CCSD energy : -460.4806150450870632
Iter. 8: Coupled cluster CCSD energy : -460.4806151828715315
Iter. 9: Coupled cluster CCSD energy : -460.4806151617624437
Iter. 10: Coupled cluster CCSD energy : -460.4806151479763230
Iter. 11: Coupled cluster CCSD energy : -460.4806151465758717
CCSD energy converged to within 0.10D-07 is -460.480615146576
Final 2-norm of the CC vector function: 1.11342389D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.4666675984
Total CCSD energy: -460.4806151466
+--------------------------------------------+
! 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 0.4460437432 12.1374676708
2 0.5078639406 13.8196808142
3 0.5507142235 14.9856963264
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.034571403371046
@@ 1 2 -459.972751205971576
@@ 1 3 -459.929900923046262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6155 %
Double Excitation Contribution : 4.3845 %
||T1||/||T2|| : 4.6699
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 | | 0.902515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.049170 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053454 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.045003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4714 %
Double Excitation Contribution : 3.5286 %
||T1||/||T2|| : 5.2287
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 | | 0.681918 |
| 3 3 | 1 2 | 285 | | -0.681918 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052280 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1727 %
Double Excitation Contribution : 3.8273 %
||T1||/||T2|| : 5.0128
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 | | 0.677827 |
| 3 3 | 2 2 | 286 | | -0.677827 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015875 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012903 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.012719 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.020016 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.018138 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011710 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008722 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015131 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.008892 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.018168 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013429 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009570 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011063 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015875 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012903 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.012719 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.020016 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.018138 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011710 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008722 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015131 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.008892 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.018168 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013429 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009570 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011063 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.011075 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033768 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012680 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010910 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019987 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.020396 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014391 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020137 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008628 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009400 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.020422 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.020422 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009788 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009788 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.011075 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033768 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012680 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010910 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019987 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.020396 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014391 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020137 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008628 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009400 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008840 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031095 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009937 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012639 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008773 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009191 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012770 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015145 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008678 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018775 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013274 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012725 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008633 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008611 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.032242 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015910 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009473 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.018690 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.008015 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.012186 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015696 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010464 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009776 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.012259 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020690 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.020757 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008840 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031095 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009937 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012639 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008773 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009191 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.032242 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015910 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009473 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.018690 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012770 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015145 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008678 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018775 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013274 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012725 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008633 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008611 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.020757 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.008015 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.012186 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015696 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010464 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009776 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.012259 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020690 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020817 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011848 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012485 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020817 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011848 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012485 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016337 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008554 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008554 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.011930 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.011930 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.007825
--------------------------
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 0.3554403289 9.6720233542
2 0.4754369002 12.9372961596
3 0.4951041177 13.4724683694
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.125174817645529
@@ 1 2 -460.005178246352898
@@ 1 3 -459.985511028921792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1262 %
Double Excitation Contribution (+/-): 0.1868 % / 0.6870 %
||T1||/||T2|| : 10.6512
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 | | 0.843643 |
| 1 1 | 2 5 | 174 | | -0.353484 |
| 1 1 | 3 5 | 175 | | 0.212385 |
| 1 1 | 4 5 | 176 | | 0.302385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004171 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014093 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005793 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.018223 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.012655 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008191 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007825 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.009782 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003914 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006445 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005058 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005006 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007904 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005448 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004141 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004177 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003946 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004040 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005534 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007280 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005689 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005045 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004457 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004708 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007408 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.005689 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.007300 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010472 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005549 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007094 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003898 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004536 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005201 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009406 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004123 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006183 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008178 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016629 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003858 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007285 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004114 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008401 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007438 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003899 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.005858 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012621 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.013688 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006906 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003969 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005700 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006231 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004056 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004908 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005169 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005582 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008226 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006801 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003881 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008178 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016629 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003858 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007285 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004114 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008401 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007438 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003899 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.005858 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012621 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.013688 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006906 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003969 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005700 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006231 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004056 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004908 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005169 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005582 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008226 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006801 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003881 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004630 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008157 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005344 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005138 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004267 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004268 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005829 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006840 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004629 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004268 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005582 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006840 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.007248 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004266 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.004892 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007248 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004892 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004630 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004268 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005582 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006840 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008157 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005344 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005138 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004267 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004268 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005829 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006840 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004629 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007248 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004892 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.007248 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004266 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.004892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.003739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.2933 % / 0.5622 %
||T1||/||T2|| : 10.7657
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 | | 0.656968 |
| 2 2 | 2 2 | 240 | | -0.211328 |
| 3 3 | 1 2 | 285 | | 0.656968 |
| 3 3 | 2 2 | 286 | | -0.211328 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9614 %
Double Excitation Contribution (+/-): 0.2051 % / 0.8335 %
||T1||/||T2|| : 9.7613
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 | | -0.673221 |
| 3 3 | 1 2 | 285 | | 0.673221 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.037458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020382
*******************************************************************************
--------------------------
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 0.2824505693 7.6858709602
2 0.4261831194 11.5970326067
3 0.4733125285 12.8794890649
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.198164577325258
@@ 2 2 -460.054432027143434
@@ 2 3 -460.007302618058077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0427 %
Double Excitation Contribution : 4.9573 %
||T1||/||T2|| : 4.3786
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 | | 0.903870 |
| 1 2 | 2 2 | 160 | | -0.247598 |
| 1 2 | 4 2 | 162 | | 0.228699 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.046831 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.070907 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049340 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.053523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution : 4.4069 %
||T1||/||T2|| : 4.6574
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 | | 0.278470 |
| 1 2 | 2 2 | 160 | | 0.691950 |
| 1 2 | 3 2 | 161 | | -0.610112 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052858 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9125 %
Double Excitation Contribution : 4.0875 %
||T1||/||T2|| : 4.8441
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 | | 0.622471 |
| 1 2 | 3 2 | 161 | | 0.743276 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064487 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.042914 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040435
*******************************************************************************
--------------------------
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 0.2614806729 7.1152510546
2 0.4053767741 11.0308631498
3 0.4649631381 12.6522905949
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.219134473646363
@@ 2 2 -460.075238372477713
@@ 2 3 -460.015652008454538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7800 %
Double Excitation Contribution (+/-): 0.1953 % / 1.0247 %
||T1||/||T2|| : 8.9980
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 | | 0.892402 |
| 1 2 | 2 2 | 160 | | -0.305892 |
| 1 2 | 4 2 | 162 | | 0.262213 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.029973 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.022955 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2379 % / 0.8872 %
||T1||/||T2|| : 9.3745
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 | | 0.323959 |
| 1 2 | 2 2 | 160 | | 0.652208 |
| 1 2 | 3 2 | 161 | | -0.649663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007370 |
| 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004281 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006314 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004508 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004569 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010246 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004379 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009565 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005888 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005703 |
| 4 1 3 1 | 10 1 2 4 | 222 130 | (-) 28989 | -0.004569 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005139 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.009125 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.012305 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006992 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004474 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.013701 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007350 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008960 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005632 |
| 2 2 1 2 | 21 5 5 1 | 113 220 | (-) 48950 | 0.004455 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007184 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014794 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005465 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006771 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004767 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008063 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004830 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014410 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007883 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011278 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004948 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004667 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007045 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007520 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004398 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004535 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014888 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006392 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007996 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004683 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007894 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.009141 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006635 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006126 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008467 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004511 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007189 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004400 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.005802 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006540 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006138 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 |
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004388 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007361 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.006895 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004903 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015617 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004609 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008063 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012104 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015181 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005415 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006342 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006781 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.012860 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.018407 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.008405 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011388 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.015119 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005745 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.008454 |
| 1 2 2 2 | 4 5 2 1 | 162 220 | (-) 48999 | 0.004468 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011347 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008661 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006225 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006489 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016104 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005200 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008358 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004683 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006279 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005868 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.012606 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005443 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012538 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005483 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004332 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004926 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005309 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004495 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004554 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004488 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005542 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016187 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006238 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007856 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004830 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004522 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004407 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005634 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006279 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005868 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.012606 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005443 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012538 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004332 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004926 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007361 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006895 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008467 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007350 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005632 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006225 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005483 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007652 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004718 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004830 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004683 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008876 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005910 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007469 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004830 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.004243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8131 %
Double Excitation Contribution (+/-): 0.2497 % / 0.9372 %
||T1||/||T2|| : 9.1242
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 | | 0.656179 |
| 1 2 | 3 2 | 161 | | 0.724856 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.023809 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021789
*******************************************************************************
--------------------------
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 0.2824505693 7.6858709602
2 0.4261831194 11.5970326067
3 0.4733125285 12.8794890649
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.198164577325031
@@ 3 2 -460.054432027143207
@@ 3 3 -460.007302618057736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0427 %
Double Excitation Contribution : 4.9573 %
||T1||/||T2|| : 4.3786
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 | | 0.903870 |
| 1 3 | 2 2 | 182 | | -0.247598 |
| 1 3 | 4 2 | 184 | | 0.228699 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.046831 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.053523 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.070907 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution : 4.4069 %
||T1||/||T2|| : 4.6574
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 | | 0.278470 |
| 1 3 | 2 2 | 182 | | 0.691950 |
| 1 3 | 3 2 | 183 | | -0.610112 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051468 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9125 %
Double Excitation Contribution : 4.0875 %
||T1||/||T2|| : 4.8441
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 | | 0.622471 |
| 1 3 | 3 2 | 183 | | 0.743276 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044017 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.042914 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040435
*******************************************************************************
--------------------------
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 0.2614806729 7.1152510546
2 0.4053767741 11.0308631498
3 0.4649631381 12.6522905949
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.219134473646079
@@ 3 2 -460.075238372477486
@@ 3 3 -460.015652008454310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7800 %
Double Excitation Contribution (+/-): 0.1953 % / 1.0247 %
||T1||/||T2|| : 8.9980
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 | | 0.892402 |
| 1 3 | 2 2 | 182 | | -0.305892 |
| 1 3 | 4 2 | 184 | | 0.262213 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027103 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.029973 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.022955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2379 % / 0.8872 %
||T1||/||T2|| : 9.3745
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 | | 0.323959 |
| 1 3 | 2 2 | 182 | | 0.652208 |
| 1 3 | 3 2 | 183 | | -0.649663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007370 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006279 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005868 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.012606 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005443 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012538 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004332 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004926 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007361 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006895 |
| 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004281 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004508 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006314 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004569 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010246 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004379 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009565 |
| 1 1 3 1 | 42 1 2 4 | 222 130 | (-) 28989 | -0.004569 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005888 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005703 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007350 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005139 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015617 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004609 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008063 |
| 3 2 1 2 | 3 13 1 2 | 3 251 | (-) 55753 | 0.004468 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014794 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006771 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008063 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004830 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016187 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006238 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007856 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004830 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004522 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011347 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008661 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006225 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014410 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007883 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011278 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004948 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004667 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007045 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007520 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004398 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004535 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004332 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004926 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004407 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004511 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007189 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004400 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005634 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004554 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.009125 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.012305 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006992 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004474 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006126 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.005802 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006540 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006138 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 |
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004388 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015181 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005415 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006781 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.013701 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007350 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008960 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005632 |
| 1 2 3 2 | 40 12 1 2 | 177 250 | (-) 55704 | 0.004455 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.012860 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.018407 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.008405 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011388 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.015119 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005745 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.008454 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016104 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008358 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004683 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014888 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006392 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007996 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004683 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007894 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.009141 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006635 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006279 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005868 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.012606 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005443 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012538 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005483 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004495 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005542 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007361 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.006895 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004903 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005632 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006225 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005483 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004683 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012104 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007184 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006489 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008467 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008876 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005309 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005910 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007652 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008467 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004830 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007469 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005465 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004488 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006342 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004767 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005200 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004718 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004830 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.004243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8131 %
Double Excitation Contribution (+/-): 0.2497 % / 0.9372 %
||T1||/||T2|| : 9.1242
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 | | 0.656179 |
| 1 3 | 3 2 | 183 | | 0.724856 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025165 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.023809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021789
*******************************************************************************
--------------------------
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 0.5078642116 13.8196881874
2 0.5106757344 13.8961936161
3 0.5467345032 14.8774026264
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.972750935010197
@@ 4 2 -459.969939412153337
@@ 4 3 -459.933880643414625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8734 %
Double Excitation Contribution : 4.1266 %
||T1||/||T2|| : 4.8201
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 | | 0.679802 |
| 3 2 | 1 2 | 79 | | 0.679802 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057179 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047055 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047055 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0633 %
Double Excitation Contribution : 3.9367 %
||T1||/||T2|| : 4.9399
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 | | 0.674228 |
| 3 2 | 1 2 | 79 | | -0.674228 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044069 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044069 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044069 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9919 %
Double Excitation Contribution : 4.0081 %
||T1||/||T2|| : 4.8938
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 | | -0.669587 |
| 3 2 | 2 2 | 80 | | 0.669589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008066 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008066 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009912 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010646 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009912 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010646 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012217 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015051 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008184 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.033119 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013177 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016188 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.033119 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016188 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010568 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018648 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.010568 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018648 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008543 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.033118 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.010568 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016188 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018648 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012217 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008543 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015051 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008184 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.033118 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.010568 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013177 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016188 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018648 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.017556 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011430 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010961 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.012304 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.017556 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.017556 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011430 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011430 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010961 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010961 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.017556 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011430 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010961 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.012304 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.012304 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.012304 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011875 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017016 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014311 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016225 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009277 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010314 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011875 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.017988 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011641 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008524 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013192 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013275 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008995 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008725 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.016763 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011037 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021153 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011966 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.011451 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034752 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008826 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010085 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.016452 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.016763 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011140 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008551 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021153 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011966 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011875 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.011451 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008678 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016017 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013287 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012649 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021154 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011966 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018990 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008826 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011870 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.016763 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.016763 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.011451 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008678 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.011451 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017016 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014311 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016225 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009277 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010314 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011875 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010085 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.016452 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.016763 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011140 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.017988 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011641 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008524 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013192 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.016763 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.016763 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011037 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018990 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008826 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008551 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016017 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013287 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012649 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021153 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011966 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011870 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.016763 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034752 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008826 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013275 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008995 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.008008
*******************************************************************************
--------------------------
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 0.4951041397 13.4724689682
2 0.5114195939 13.9164350616
3 0.5250113515 14.2862855992
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.985511006916283
@@ 4 2 -459.969195552696135
@@ 4 3 -459.955603795116247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9614 %
Double Excitation Contribution (+/-): 0.2051 % / 0.8336 %
||T1||/||T2|| : 9.7612
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 | | 0.673221 |
| 3 2 | 1 2 | 79 | | 0.673221 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020761 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.2154 % / 1.0131 %
||T1||/||T2|| : 8.9664
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 | | -0.686026 |
| 3 2 | 1 2 | 79 | | 0.686026 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027481 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0346 %
Double Excitation Contribution (+/-): 0.1664 % / 0.7989 %
||T1||/||T2|| : 10.1285
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 | | 0.666601 |
| 3 2 | 2 2 | 80 | | 0.666601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005340 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005327 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005340 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005327 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005071 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008822 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006030 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005293 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016480 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008153 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005302 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005539 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004941 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008812 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005070 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005293 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016480 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004941 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008153 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008812 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005302 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005070 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005071 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008822 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005539 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006030 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005197 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004639 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009980 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006021 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006237 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.003994 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009980 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004259 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006021 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006237 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003957 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006274 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004639 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003957 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005712 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006274 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004574 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005197 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004238 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.008778 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008021 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005262 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004762 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007069 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006808 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007847 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004000 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004720 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005096 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005901 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.003972 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.008655 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005619 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003986 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006308 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004416 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004406 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006348 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016400 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007264 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005714 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004212 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003977 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005577 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005603 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008026 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006707 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006231 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006264 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010856 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.003955 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005912 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009686 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004059 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006004 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008481 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004238 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005577 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006348 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.008778 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008021 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005262 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004762 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007069 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006808 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007847 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004000 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004720 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005096 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005901 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007264 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005714 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.003972 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.008655 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005619 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003986 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006308 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005603 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009686 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004059 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004212 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003977 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008026 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006707 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006231 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006264 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010856 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.003955 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005912 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006004 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008481 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016400 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004416 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.003930
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 : -460.4806151465758717
Iter. 1: Coupled cluster CC3 energy : -460.4916220694570370
Iter. 2: Coupled cluster CC3 energy : -460.4919879931321702
Iter. 3: Coupled cluster CC3 energy : -460.4921773514558367
Iter. 4: Coupled cluster CC3 energy : -460.4921873001887320
Iter. 5: Coupled cluster CC3 energy : -460.4921826803775389
Iter. 6: Coupled cluster CC3 energy : -460.4921828973717197
Iter. 7: Coupled cluster CC3 energy : -460.4921830911457619
Iter. 8: Coupled cluster CC3 energy : -460.4921830353428618
Iter. 9: Coupled cluster CC3 energy : -460.4921830401589773
CC3 energy converged to within 0.10D-07 is -460.492183040159
Final 2-norm of the CC vector function: 4.03942294D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.4806151466
Total CC3 energy: -460.4921830402
+--------------------------------------------+
! 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= 0.550714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4433332453 12.0637112705
2 0.5056407700 13.7591852659
3 0.5493498196 14.9485690065
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.048849794873547
@@ 1 2 -459.986542270112977
@@ 1 3 -459.942833220568559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6034 %
Double Excitation Contribution : 5.3966 %
||T1||/||T2|| : 4.1869
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 | | 0.899986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7164 %
Double Excitation Contribution : 4.2836 %
||T1||/||T2|| : 4.7270
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 | | 0.679609 |
| 3 3 | 1 2 | 285 | | -0.679609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4435 %
Double Excitation Contribution : 4.5565 %
||T1||/||T2|| : 4.5768
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 | | 0.675552 |
| 3 3 | 2 2 | 286 | | -0.675552 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020949 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020949 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016576 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011464 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016576 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011464 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.008538
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= 0.549350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443334 12.063742
2 0.505641 13.759197
3 0.549351 14.948591
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 -459.942832399501015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6034 %
Double Excitation Contribution : 5.3966 %
||T1||/||T2|| : 4.1869
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 | | 0.899986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7164 %
Double Excitation Contribution : 4.2836 %
||T1||/||T2|| : 4.7270
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 | | 0.679609 |
| 3 3 | 1 2 | 285 | | -0.679609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4435 %
Double Excitation Contribution : 4.5565 %
||T1||/||T2|| : 4.5768
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 | | 0.675553 |
| 3 3 | 2 2 | 286 | | -0.675553 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020950 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020950 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016577 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011463 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016577 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011463 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.008538
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= 0.505641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443403 12.065613
2 0.505696 13.760687
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.986487089581829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6224 %
Double Excitation Contribution : 5.3776 %
||T1||/||T2|| : 4.1947
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 | | 0.900086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058131 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061053 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7306 %
Double Excitation Contribution : 4.2694 %
||T1||/||T2|| : 4.7352
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 | | 0.679661 |
| 3 3 | 1 2 | 285 | | -0.679661 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059010 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443498 12.068191
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.048685165885786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6482 %
Double Excitation Contribution : 5.3518 %
||T1||/||T2|| : 4.2054
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 | | 0.900206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.057893 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060866 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046268
--------------------------
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= 0.495104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3552215661 9.6660705159
2 0.4745171938 12.9122696760
3 0.4935078858 13.4290326898
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.136961474020268
@@ 1 2 -460.017665846313037
@@ 1 3 -459.998675154408602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.2279 % / 0.8238 %
||T1||/||T2|| : 9.6999
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 | | 0.844022 |
| 1 1 | 2 5 | 174 | | -0.352197 |
| 1 1 | 3 5 | 175 | | 0.210879 |
| 1 1 | 4 5 | 176 | | 0.301112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.004102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.3738 % / 0.6648 %
||T1||/||T2|| : 9.7610
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 | | 0.657794 |
| 2 2 | 2 2 | 240 | | -0.207104 |
| 3 3 | 1 2 | 285 | | 0.657794 |
| 3 3 | 2 2 | 286 | | -0.207104 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.2549 % / 1.0266 %
||T1||/||T2|| : 8.7769
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 | | -0.674760 |
| 3 3 | 1 2 | 285 | | 0.674760 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022641
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= 0.493508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355221 9.666056
2 0.474516 12.912249
3 0.493507 13.429008
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 -459.998676047953666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.2279 % / 0.8238 %
||T1||/||T2|| : 9.6999
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 | | 0.844022 |
| 1 1 | 2 5 | 174 | | -0.352197 |
| 1 1 | 3 5 | 175 | | 0.210879 |
| 1 1 | 4 5 | 176 | | 0.301112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.004102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.3738 % / 0.6648 %
||T1||/||T2|| : 9.7610
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 | | 0.657794 |
| 2 2 | 2 2 | 240 | | -0.207104 |
| 3 3 | 1 2 | 285 | | 0.657794 |
| 3 3 | 2 2 | 286 | | -0.207104 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.2549 % / 1.0266 %
||T1||/||T2|| : 8.7769
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 | | -0.674760 |
| 3 3 | 1 2 | 285 | | 0.674760 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022641
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= 0.474516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355215 9.665890
2 0.474530 12.912622
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.017652906219837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.2279 % / 0.8237 %
||T1||/||T2|| : 9.6999
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 | | 0.844022 |
| 1 1 | 2 5 | 174 | | -0.352197 |
| 1 1 | 3 5 | 175 | | 0.210880 |
| 1 1 | 4 5 | 176 | | 0.301112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004636 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006152 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006152 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.004102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9627 %
Double Excitation Contribution (+/-): 0.3732 % / 0.6642 %
||T1||/||T2|| : 9.7673
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 | | 0.657801 |
| 2 2 | 2 2 | 240 | | -0.207107 |
| 3 3 | 1 2 | 285 | | 0.657801 |
| 3 3 | 2 2 | 286 | | -0.207107 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020370
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355332 9.669063
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355332 9.669063
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.136851486544003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.2257 % / 0.8170 %
||T1||/||T2|| : 9.7417
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 | | 0.844082 |
| 1 1 | 2 5 | 174 | | -0.352173 |
| 1 1 | 3 5 | 175 | | 0.210860 |
| 1 1 | 4 5 | 176 | | 0.301124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004334 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.015908 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006368 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020137 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014001 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008999 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008679 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010454 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004146 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006864 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005306 |
| 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005196 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008608 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005930 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004439 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004500 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004333 |
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004269 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005954 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007929 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006182 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005587 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004634 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004725 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008271 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006365 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008062 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010840 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005841 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007663 |
| 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004648 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005623 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010074 |
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004298 |
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006508 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009109 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018516 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007623 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004217 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008805 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008120 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004285 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006530 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014911 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016029 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008036 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004290 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006213 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006776 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004179 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005408 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004222 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005881 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006042 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009075 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007522 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004096 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009109 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018516 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007623 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004217 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008805 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008120 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004285 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006530 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014911 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016029 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008036 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004290 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006213 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006776 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004179 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005408 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004222 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005881 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006042 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009075 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007522 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004096 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004859 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009041 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005612 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006202 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005030 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004731 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006140 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007392 |
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004711 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004731 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006042 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007392 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008864 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004986 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005032 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008864 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005032 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004859 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004731 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006042 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007392 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009041 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005612 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006202 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005030 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004731 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006140 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007392 |
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004711 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008864 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005032 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008864 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004986 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004085
*******************************************************************************
--------------------------
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= 0.473313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788489064 7.5878647274
2 0.4236076452 11.5269503866
3 0.4706445292 12.8068891110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.213334133801823
@@ 2 2 -460.068575395003450
@@ 2 3 -460.021538510937262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8529 %
Double Excitation Contribution : 6.1471 %
||T1||/||T2|| : 3.9074
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 | | 0.897096 |
| 1 2 | 2 2 | 160 | | -0.248304 |
| 1 2 | 4 2 | 162 | | 0.228596 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5630 %
Double Excitation Contribution : 5.4370 %
||T1||/||T2|| : 4.1704
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 | | 0.277082 |
| 1 2 | 2 2 | 160 | | 0.687652 |
| 1 2 | 3 2 | 161 | | -0.607711 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060243 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048575 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.622230 |
| 1 2 | 3 2 | 161 | | 0.737204 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073026 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
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= 0.470645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278852 7.587948
2 0.423609 11.526982
3 0.470646 12.806917
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 -460.021537483875989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8529 %
Double Excitation Contribution : 6.1471 %
||T1||/||T2|| : 3.9074
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 | | 0.897100 |
| 1 2 | 2 2 | 160 | | -0.248295 |
| 1 2 | 4 2 | 162 | | 0.228596 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5630 %
Double Excitation Contribution : 5.4370 %
||T1||/||T2|| : 4.1704
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 | | 0.277069 |
| 1 2 | 2 2 | 160 | | 0.687662 |
| 1 2 | 3 2 | 161 | | -0.607705 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060242 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048576 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.622217 |
| 1 2 | 3 2 | 161 | | 0.737216 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073027 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
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= 0.423609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278937 7.590260
2 0.423666 11.528537
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.068517102076783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8767 %
Double Excitation Contribution : 6.1233 %
||T1||/||T2|| : 3.9155
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 | | 0.897276 |
| 1 2 | 2 2 | 160 | | -0.248203 |
| 1 2 | 4 2 | 162 | | 0.228556 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051220 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086196 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057160 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193780
Printed all double excitations greater than 0.049491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5852 %
Double Excitation Contribution : 5.4148 %
||T1||/||T2|| : 4.1795
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 | | 0.277019 |
| 1 2 | 2 2 | 160 | | 0.687797 |
| 1 2 | 3 2 | 161 | | -0.607758 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060077 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048381 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194510
Printed all double excitations greater than 0.046539
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279182 7.596942
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279182 7.596934
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 -460.213000840780694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9421 %
Double Excitation Contribution : 6.0579 %
||T1||/||T2|| : 3.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.897726 |
| 1 2 | 2 2 | 160 | | -0.248012 |
| 1 2 | 4 2 | 162 | | 0.228505 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051027 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.085272 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.056775 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049226
*******************************************************************************
--------------------------
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= 0.464963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591652089 7.0522440738
2 0.4037346471 10.9861786001
3 0.4627521783 12.5921273170
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.233017831238783
@@ 2 2 -460.088448393095916
@@ 2 3 -460.029430861886397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
||T1||/||T2|| : 8.0569
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 | | 0.891107 |
| 1 2 | 2 2 | 160 | | -0.305055 |
| 1 2 | 4 2 | 162 | | 0.262413 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026643 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5843 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
||T1||/||T2|| : 8.3450
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 | | 0.322548 |
| 1 2 | 2 2 | 160 | | 0.653499 |
| 1 2 | 3 2 | 161 | | -0.647494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007229 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010964 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009746 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013582 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005597 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008178 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008426 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 |
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022705 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013454 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017483 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005590 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013491 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018859 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008324 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013491 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4826 %
Double Excitation Contribution (+/-): 0.3301 % / 1.1873 %
||T1||/||T2|| : 8.0563
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 | | 0.655897 |
| 1 2 | 3 2 | 161 | | 0.723301 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027179 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025686 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024636
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= 0.462752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259164 7.052215
2 0.403732 10.986115
3 0.462750 12.592065
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 -460.029433162850864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
||T1||/||T2|| : 8.0569
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 | | 0.891112 |
| 1 2 | 2 2 | 160 | | -0.305045 |
| 1 2 | 4 2 | 162 | | 0.262414 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026644 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
||T1||/||T2|| : 8.3450
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 | | 0.322534 |
| 1 2 | 2 2 | 160 | | 0.653513 |
| 1 2 | 3 2 | 161 | | -0.647487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007228 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010965 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009747 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013581 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005596 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008177 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008425 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 |
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022706 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013455 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017484 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005589 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013490 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018860 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008325 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013490 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4826 %
Double Excitation Contribution (+/-): 0.3300 % / 1.1873 %
||T1||/||T2|| : 8.0563
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 | | 0.655885 |
| 1 2 | 3 2 | 161 | | 0.723313 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027178 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025687 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024636
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= 0.403732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259247 7.054472
2 0.403783 10.987498
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.088399892404993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.2452 % / 1.2644 %
||T1||/||T2|| : 8.0772
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 | | 0.891208 |
| 1 2 | 2 2 | 160 | | -0.304961 |
| 1 2 | 4 2 | 162 | | 0.262366 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036566 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026571 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5923 %
Double Excitation Contribution (+/-): 0.3117 % / 1.0961 %
||T1||/||T2|| : 8.3687
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 | | 0.322469 |
| 1 2 | 2 2 | 160 | | 0.653600 |
| 1 2 | 3 2 | 161 | | -0.647496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 |
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008302 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007207 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004955 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004840 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010953 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006040 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005835 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005597 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011876 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015165 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008468 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004974 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015238 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008042 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009737 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006216 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008871 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017955 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006519 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008139 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005164 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008732 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005028 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017679 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009615 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013509 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005574 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005395 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007982 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008162 |
| 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004752 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016833 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006991 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008420 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004829 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009534 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010639 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007455 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006964 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009726 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005333 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007760 |
| 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006467 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007115 |
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006729 |
| 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004948 |
| 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004774 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007605 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007083 |
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005039 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018915 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005666 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008630 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015676 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019114 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005177 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006858 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007006 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007459 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016354 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022598 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010138 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013400 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017437 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006221 |
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009060 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012702 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009363 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006759 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007613 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018866 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005583 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008972 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004829 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006817 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006308 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013679 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005842 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013471 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005890 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004905 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005443 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005924 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004908 |
| 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004936 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004978 |
| 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006098 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018782 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007201 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008321 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005028 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004788 |
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006161 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006817 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006308 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013679 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005842 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013471 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004905 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005443 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007605 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007083 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009726 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008438 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006216 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006759 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005890 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008545 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005023 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005028 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004829 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010018 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006767 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008431 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005028 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.004746
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259440 7.059725
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259440 7.059726
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 -460.232742874970882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.2423 % / 1.2507 %
||T1||/||T2|| : 8.1228
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 | | 0.891395 |
| 1 2 | 2 2 | 160 | | -0.304824 |
| 1 2 | 4 2 | 162 | | 0.262295 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036150 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026391 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
*******************************************************************************
--------------------------
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= 0.473313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788489064 7.5878647274
2 0.4236076452 11.5269503866
3 0.4706445292 12.8068891110
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.213334133802050
@@ 3 2 -460.068575395003620
@@ 3 3 -460.021538510937205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8529 %
Double Excitation Contribution : 6.1471 %
||T1||/||T2|| : 3.9074
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 | | 0.897096 |
| 1 3 | 2 2 | 182 | | -0.248304 |
| 1 3 | 4 2 | 184 | | 0.228596 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5630 %
Double Excitation Contribution : 5.4370 %
||T1||/||T2|| : 4.1704
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 | | 0.277082 |
| 1 3 | 2 2 | 182 | | 0.687652 |
| 1 3 | 3 2 | 183 | | -0.607711 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060098 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048575 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.622230 |
| 1 3 | 3 2 | 183 | | 0.737204 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051001 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
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= 0.470645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278852 7.587948
2 0.423609 11.526982
3 0.470646 12.806917
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 -460.021537483876216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8529 %
Double Excitation Contribution : 6.1471 %
||T1||/||T2|| : 3.9074
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 | | 0.897100 |
| 1 3 | 2 2 | 182 | | -0.248295 |
| 1 3 | 4 2 | 184 | | 0.228596 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5630 %
Double Excitation Contribution : 5.4370 %
||T1||/||T2|| : 4.1704
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 | | 0.277069 |
| 1 3 | 2 2 | 182 | | 0.687662 |
| 1 3 | 3 2 | 183 | | -0.607705 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060099 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048576 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.622217 |
| 1 3 | 3 2 | 183 | | 0.737216 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051000 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
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= 0.423609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278937 7.590260
2 0.423666 11.528537
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.068517102076953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8767 %
Double Excitation Contribution : 6.1233 %
||T1||/||T2|| : 3.9155
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 | | 0.897276 |
| 1 3 | 2 2 | 182 | | -0.248203 |
| 1 3 | 4 2 | 184 | | 0.228556 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051220 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061792 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086196 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193780
Printed all double excitations greater than 0.049491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5852 %
Double Excitation Contribution : 5.4148 %
||T1||/||T2|| : 4.1795
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 | | 0.277019 |
| 1 3 | 2 2 | 182 | | 0.687797 |
| 1 3 | 3 2 | 183 | | -0.607758 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059890 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048381 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194510
Printed all double excitations greater than 0.046539
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279182 7.596942
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279182 7.596934
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 -460.213000840780751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9421 %
Double Excitation Contribution : 6.0579 %
||T1||/||T2|| : 3.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.897726 |
| 1 3 | 2 2 | 182 | | -0.248012 |
| 1 3 | 4 2 | 184 | | 0.228505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051027 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061198 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.085272 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.056775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049226
*******************************************************************************
--------------------------
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= 0.464963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591652089 7.0522440738
2 0.4037346471 10.9861786001
3 0.4627521783 12.5921273170
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.233017831238897
@@ 3 2 -460.088448393096030
@@ 3 3 -460.029430861886453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
||T1||/||T2|| : 8.0569
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 | | 0.891107 |
| 1 3 | 2 2 | 182 | | -0.305055 |
| 1 3 | 4 2 | 184 | | 0.262413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5843 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
||T1||/||T2|| : 8.3450
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 | | 0.322548 |
| 1 3 | 2 2 | 182 | | 0.653499 |
| 1 3 | 3 2 | 183 | | -0.647494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013491 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007229 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010964 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018859 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008324 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013582 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005597 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008178 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 |
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009746 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022705 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013454 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017483 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008426 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013491 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005590 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4826 %
Double Excitation Contribution (+/-): 0.3301 % / 1.1873 %
||T1||/||T2|| : 8.0563
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 | | 0.655897 |
| 1 3 | 3 2 | 183 | | 0.723301 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027179 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025686 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024636
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= 0.462752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259164 7.052215
2 0.403732 10.986115
3 0.462750 12.592065
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 -460.029433162851035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4829 %
Double Excitation Contribution (+/-): 0.2467 % / 1.2705 %
||T1||/||T2|| : 8.0569
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 | | 0.891112 |
| 1 3 | 2 2 | 182 | | -0.305045 |
| 1 3 | 4 2 | 184 | | 0.262414 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.3139 % / 1.1018 %
||T1||/||T2|| : 8.3450
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 | | 0.322534 |
| 1 3 | 2 2 | 182 | | 0.653513 |
| 1 3 | 3 2 | 183 | | -0.647487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013490 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007228 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010965 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018860 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008325 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013581 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005596 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008177 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 |
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009747 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022706 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013455 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017484 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008425 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013490 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005589 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4826 %
Double Excitation Contribution (+/-): 0.3300 % / 1.1873 %
||T1||/||T2|| : 8.0563
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 | | 0.655885 |
| 1 3 | 3 2 | 183 | | 0.723313 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027178 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025687 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024636
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= 0.403732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259247 7.054472
2 0.403783 10.987498
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.088399892405164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.2452 % / 1.2644 %
||T1||/||T2|| : 8.0772
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 | | 0.891208 |
| 1 3 | 2 2 | 182 | | -0.304961 |
| 1 3 | 4 2 | 184 | | 0.262366 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031700 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036566 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5923 %
Double Excitation Contribution (+/-): 0.3117 % / 1.0961 %
||T1||/||T2|| : 8.3687
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 | | 0.322469 |
| 1 3 | 2 2 | 182 | | 0.653600 |
| 1 3 | 3 2 | 183 | | -0.647496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 |
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008302 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006817 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006308 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013679 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005842 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013471 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004905 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005443 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007605 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007083 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004955 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007207 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004840 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010953 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006040 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005835 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008438 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005597 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018915 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005666 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008630 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017955 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008139 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008732 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005028 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018782 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007201 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008321 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005028 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004788 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012702 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009363 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006759 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017679 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009615 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013509 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005574 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005395 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007982 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008162 |
| 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004752 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004905 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005443 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005333 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007760 |
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006161 |
| 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004936 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011876 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015165 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008468 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004974 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006964 |
| 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006467 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007115 |
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006729 |
| 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004948 |
| 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004774 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019114 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006858 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007459 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015238 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008042 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009737 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006216 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016354 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022598 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010138 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013400 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017437 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006221 |
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009060 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018866 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008972 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004829 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016833 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006991 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008420 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004829 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009534 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010639 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007455 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006817 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006308 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013679 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005842 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013471 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005890 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004908 |
| 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006098 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007605 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007083 |
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005039 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006216 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006759 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005890 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004829 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015676 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008871 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007613 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009726 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010018 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005924 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006767 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008545 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009726 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005028 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008431 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005177 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006519 |
| 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004978 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007006 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005164 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005583 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005023 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005028 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.004746
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259440 7.059725
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259440 7.059726
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 -460.232742874971166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.2423 % / 1.2507 %
||T1||/||T2|| : 8.1228
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 | | 0.891395 |
| 1 3 | 2 2 | 182 | | -0.304824 |
| 1 3 | 4 2 | 184 | | 0.262295 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031381 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036150 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
*******************************************************************************
--------------------------
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= 0.546735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5056455283 13.7593147434
2 0.5084961625 13.8368844478
3 0.5453515283 14.8397699653
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.986537511904089
@@ 4 2 -459.983686877631612
@@ 4 3 -459.946831511887979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9660 %
Double Excitation Contribution : 5.0340 %
||T1||/||T2|| : 4.3434
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 | | 0.676939 |
| 3 2 | 1 2 | 79 | | 0.676939 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | | 0.671657 |
| 3 2 | 1 2 | 79 | | -0.671657 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2500 %
Double Excitation Contribution : 4.7500 %
||T1||/||T2|| : 4.4780
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 | | -0.667442 |
| 3 2 | 2 2 | 80 | | 0.667442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.008718
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= 0.545352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505646 13.759340
2 0.508497 13.836903
3 0.545352 14.839794
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 -459.946830635720346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9660 %
Double Excitation Contribution : 5.0340 %
||T1||/||T2|| : 4.3434
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 | | 0.676939 |
| 3 2 | 1 2 | 79 | | 0.676939 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | | 0.671658 |
| 3 2 | 1 2 | 79 | | -0.671658 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2500 %
Double Excitation Contribution : 4.7500 %
||T1||/||T2|| : 4.4780
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 | | -0.667442 |
| 3 2 | 2 2 | 80 | | 0.667442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.008718
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= 0.508497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505692 13.760577
2 0.508535 13.837950
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.983647726441177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9809 %
Double Excitation Contribution : 5.0191 %
||T1||/||T2|| : 4.3502
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 | | 0.676993 |
| 3 2 | 1 2 | 79 | | 0.676993 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1665 %
Double Excitation Contribution : 4.8335 %
||T1||/||T2|| : 4.4372
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 | | 0.671710 |
| 3 2 | 1 2 | 79 | | -0.671710 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051664 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051664 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051664 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043970
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505694 13.760628
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 -459.986489246142071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9809 %
Double Excitation Contribution : 5.0191 %
||T1||/||T2|| : 4.3502
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 | | 0.676993 |
| 3 2 | 1 2 | 79 | | 0.676993 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044807
*******************************************************************************
--------------------------
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= 0.525011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4934809400 13.4282994599
2 0.5095852556 13.8665201769
3 0.5243060772 14.2670941113
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.998702100111529
@@ 4 2 -459.982597784592883
@@ 4 3 -459.967876962920798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7155 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
||T1||/||T2|| : 8.7665
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 | | 0.674756 |
| 3 2 | 1 2 | 79 | | 0.674756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4775 %
Double Excitation Contribution (+/-): 0.2749 % / 1.2476 %
||T1||/||T2|| : 8.0425
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 | | -0.685324 |
| 3 2 | 1 2 | 79 | | 0.685324 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8376 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9565 %
||T1||/||T2|| : 9.2213
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 | | 0.667072 |
| 3 2 | 2 2 | 80 | | 0.667072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.004312
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= 0.524306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493481 13.428288
2 0.509585 13.866507
3 0.524306 14.267089
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 -459.967877160512160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7155 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
||T1||/||T2|| : 8.7665
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 | | 0.674756 |
| 3 2 | 1 2 | 79 | | 0.674756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4775 %
Double Excitation Contribution (+/-): 0.2749 % / 1.2476 %
||T1||/||T2|| : 8.0425
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 | | -0.685324 |
| 3 2 | 1 2 | 79 | | 0.685324 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8376 %
Double Excitation Contribution (+/-): 0.2058 % / 0.9565 %
||T1||/||T2|| : 9.2213
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 | | 0.667073 |
| 3 2 | 2 2 | 80 | | 0.667073 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.004312
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= 0.509585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493472 13.428054
2 0.509602 13.866977
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.982581012862113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7155 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0290 %
||T1||/||T2|| : 8.7665
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 | | 0.674756 |
| 3 2 | 1 2 | 79 | | 0.674756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4793 %
Double Excitation Contribution (+/-): 0.2745 % / 1.2462 %
||T1||/||T2|| : 8.0473
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 | | -0.685331 |
| 3 2 | 1 2 | 79 | | 0.685331 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030660 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024663
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493510 13.429083
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.998673312700703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7184 %
Double Excitation Contribution (+/-): 0.2549 % / 1.0267 %
||T1||/||T2|| : 8.7765
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 | | 0.674768 |
| 3 2 | 1 2 | 79 | | 0.674768 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024677 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022642
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1095117127
Total MP2 energy: -460.4653666230
Total CC2 energy: -460.4666675984
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4488586 | 12.21407 | 98513.085 | 96.86 |
| ^1A1 | 2 | 0.5109783 | 13.90443 | 112146.764 | 97.37 |
| ^1A1 | 3 | 0.5553635 | 15.11221 | 121888.206 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3584916 | 9.75505 | 78679.812 | 99.34 |
| ^3A1 | 2 | 0.4773367 | 12.98899 | 104763.294 | 99.30 |
| ^3A1 | 3 | 0.4975308 | 13.53850 | 109195.384 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 |
| ^1B1 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 |
| ^1B1 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 |
| ^3B1 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 |
| ^3B1 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 |
| ^1B2 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 |
| ^1B2 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 |
| ^3B2 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 |
| ^3B2 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5109782 | 13.90442 | 112146.754 | 96.87 |
| ^1A2 | 2 | 0.5139482 | 13.98524 | 112798.599 | 97.02 |
| ^1A2 | 3 | 0.5522633 | 15.02785 | 121207.778 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4975302 | 13.53849 | 109195.260 | 99.15 |
| ^3A2 | 2 | 0.5151891 | 14.01901 | 113070.926 | 99.02 |
| ^3A2 | 3 | 0.5289398 | 14.39318 | 116088.872 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0178089517
2 ^1A1 -459.9556893412
3 ^1A1 -459.9113040652
1 ^3A1 -460.1081759943
2 ^3A1 -459.9893309039
3 ^3A1 -459.9691368163
1 ^1B1 -460.1810348213
2 ^1B1 -460.0380969968
3 ^1B1 -459.9916935909
1 ^3B1 -460.2028761815
2 ^3B1 -460.0594331702
3 ^3B1 -460.0003678189
1 ^1B2 -460.1810348213
2 ^1B2 -460.0380969968
3 ^1B2 -459.9916935909
1 ^3B2 -460.2028761815
2 ^3B2 -460.0594331702
3 ^3B2 -460.0003678189
1 ^1A2 -459.9556893848
2 ^1A2 -459.9527193612
3 ^1A2 -459.9144043220
1 ^3A2 -459.9691373820
2 ^3A2 -459.9514785467
3 ^3A2 -459.9377277734
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.4666675984
Total CCSD energy: -460.4806151466
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4460437 | 12.13747 | 97895.285 | 95.62 |
| ^1A1 | 2 | 0.5078639 | 13.81968 | 111463.250 | 96.47 |
| ^1A1 | 3 | 0.5507142 | 14.98570 | 120867.800 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3554403 | 9.67202 | 78010.134 | 99.13 |
| ^3A1 | 2 | 0.4754369 | 12.93730 | 104346.337 | 99.14 |
| ^3A1 | 3 | 0.4951041 | 13.47247 | 108662.793 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 |
| ^1B1 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 |
| ^1B1 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 |
| ^3B1 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 |
| ^3B1 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 |
| ^1B2 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 |
| ^1B2 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 |
| ^3B2 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 |
| ^3B2 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5078642 | 13.81969 | 111463.310 | 95.87 |
| ^1A2 | 2 | 0.5106757 | 13.89619 | 112080.368 | 96.06 |
| ^1A2 | 3 | 0.5467345 | 14.87740 | 119994.352 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4951041 | 13.47247 | 108662.798 | 98.96 |
| ^3A2 | 2 | 0.5114196 | 13.91644 | 112243.626 | 98.77 |
| ^3A2 | 3 | 0.5250114 | 14.28629 | 115226.672 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0345714034
2 ^1A1 -459.9727512060
3 ^1A1 -459.9299009230
1 ^3A1 -460.1251748176
2 ^3A1 -460.0051782464
3 ^3A1 -459.9855110289
1 ^1B1 -460.1981645773
2 ^1B1 -460.0544320271
3 ^1B1 -460.0073026181
1 ^3B1 -460.2191344736
2 ^3B1 -460.0752383725
3 ^3B1 -460.0156520085
1 ^1B2 -460.1981645773
2 ^1B2 -460.0544320271
3 ^1B2 -460.0073026181
1 ^3B2 -460.2191344736
2 ^3B2 -460.0752383725
3 ^3B2 -460.0156520085
1 ^1A2 -459.9727509350
2 ^1A2 -459.9699394122
3 ^1A2 -459.9338806434
1 ^3A2 -459.9855110069
2 ^3A2 -459.9691955527
3 ^3A2 -459.9556037951
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.4806151466
Total CC3 energy: -460.4921830402
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4434979 | 12.06819 | 97336.532 | 94.65 |
| ^1A1 | 2 | 0.5056960 | 13.76069 | 110987.431 | 95.73 |
| ^1A1 | 3 | 0.5493506 | 14.94859 | 120568.528 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3553316 | 9.66906 | 77986.261 | 98.96 |
| ^3A1 | 2 | 0.4745301 | 12.91262 | 104147.325 | 98.96 |
| ^3A1 | 3 | 0.4935070 | 13.42901 | 108312.264 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 |
| ^1B1 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 |
| ^1B1 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 |
| ^3B1 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 |
| ^3B1 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 |
| ^1B2 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 |
| ^1B2 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 |
| ^3B2 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 |
| ^3B2 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5056938 | 13.76063 | 110986.958 | 94.98 |
| ^1A2 | 2 | 0.5085353 | 13.83795 | 111610.599 | 95.17 |
| ^1A2 | 3 | 0.5453524 | 14.83979 | 119691.017 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4935097 | 13.42908 | 108312.865 | 98.72 |
| ^3A2 | 2 | 0.5096020 | 13.86698 | 111844.716 | 98.48 |
| ^3A2 | 3 | 0.5243059 | 14.26709 | 115071.839 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0486851659
2 ^1A1 -459.9864870896
3 ^1A1 -459.9428323995
1 ^3A1 -460.1368514865
2 ^3A1 -460.0176529062
3 ^3A1 -459.9986760480
1 ^1B1 -460.2130008408
2 ^1B1 -460.0685171021
3 ^1B1 -460.0215374839
1 ^3B1 -460.2327428750
2 ^3B1 -460.0883998924
3 ^3B1 -460.0294331629
1 ^1B2 -460.2130008408
2 ^1B2 -460.0685171021
3 ^1B2 -460.0215374839
1 ^3B2 -460.2327428750
2 ^3B2 -460.0883998924
3 ^3B2 -460.0294331629
1 ^1A2 -459.9864892461
2 ^1A2 -459.9836477264
3 ^1A2 -459.9468306357
1 ^3A2 -459.9986733127
2 ^3A2 -459.9825810129
3 ^3A2 -459.9678771605
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 44625.591 11623.456
Date and time (Linux) : Wed Jan 22 22:28:20 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 23 minutes 49 seconds
Total wall time used in DALTON: 3 hours 13 minutes 44 seconds
Date and time (Linux) : Wed Jan 22 22:28:20 2020
Host name : nazare070.cluster
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