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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-23.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 18:38:19 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.14024993 -2.89822604 -9.66744146
Time used in DERHAM is 0.13 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 2.02 seconds
Total CPU time used in HERMIT: 2.37 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-Implicit frozen core calculation
-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 0.83 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -460.006202609 1.62D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003506
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.102338769 3.15D-01 -9.61D-02 5 2 2 0
Virial theorem: -V/T = 1.998863
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.108972451 8.91D-02 -6.63D-03 5 2 2 0
Virial theorem: -V/T = 2.000084
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.109708036 2.43D-02 -7.36D-04 5 2 2 0
Virial theorem: -V/T = 1.999753
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.109806226 5.20D-03 -9.82D-05 5 2 2 0
Virial theorem: -V/T = 1.999789
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.109811007 1.07D-03 -4.78D-06 5 2 2 0
Virial theorem: -V/T = 1.999792
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.109811193 3.00D-04 -1.86D-07 5 2 2 0
Virial theorem: -V/T = 1.999794
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.109811208 7.85D-05 -1.50D-08 5 2 2 0
Virial theorem: -V/T = 1.999793
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.109811209 8.25D-06 -7.95D-10 5 2 2 0
Virial theorem: -V/T = 1.999793
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.109811209 8.07D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.109811208963 8.07D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84533992 -10.57228187 -8.03970436 -1.12839609 -0.63762052
0.10829774 0.24658190 0.26335990 0.41862723 0.51552793
0.71093175 0.93951424 1.07075891 1.08326552 1.47382975
1.51025628 1.54858475 1.57693250 2.17733457 2.26446056
2.36996271 2.43835836 2.66358186 3.15423864 3.93729282
2 B1 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
8.35006238 8.68002610
3 B2 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
8.35006238 8.68002610
4 A2 0.51552793 1.47382975 1.51025628 2.36996271 3.93729282
4.00845585 4.10515530 4.34101953 6.91162755 8.23718101
8.71120320
E(LUMO) : 0.10829774 au (symmetry 1)
- E(HOMO) : -0.47825129 au (symmetry 2)
------------------------------------------
gap : 0.58654903 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.419 0.401
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.109811208963
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.501115556789
@ Final gradient norm: 0.000000806602
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0011 -0.0029 0.4430 0.6985 -0.3275 -0.1315
2 H :s 0.0002 0.0003 0.0011 -0.0226 -0.0299 -0.1243 0.3304
3 H :s 0.0002 0.0002 0.0035 -0.1503 -0.1322 0.1345 -1.6963
4 H :s 0.0000 0.0006 0.0008 -0.1209 -0.1591 -2.5873 0.6933
5 H :pz -0.0001 -0.0001 -0.0004 0.0052 0.0046 -0.0527 -0.0174
6 H :pz 0.0006 0.0002 0.0015 0.0119 0.0138 0.2022 0.1483
7 H :pz 0.0001 -0.0002 0.0010 0.0104 0.0076 -0.3766 0.0814
10 H :dzz -0.0000 -0.0001 -0.0001 0.0020 0.0019 -0.0034 0.0113
11 H :dxx 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
12 H :dyy 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
13 H :dzz 0.0001 -0.0001 0.0003 0.0037 0.0017 -0.0779 0.1804
14 H :fxxz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
15 H :fyyz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
16 H :fzzz -0.0000 -0.0001 -0.0001 0.0005 0.0005 -0.0261 0.0003
17 Cl :s 1.0002 -0.0001 -0.0000 -0.0000 -0.0003 0.0004 -0.0036
18 Cl :s 0.0023 -1.0042 0.0017 -0.0059 -0.0097 0.0157 -0.0582
19 Cl :s 0.0059 -0.0133 -0.0076 0.9126 -0.3252 0.2823 0.0092
20 Cl :s 0.0012 0.0095 -0.0006 0.0235 0.0307 -0.2487 1.2090
21 Cl :s -0.0037 -0.0167 -0.0004 -0.0461 -0.0173 -0.5254 -0.8305
22 Cl :s -0.0015 0.0010 0.0018 -0.0486 -0.1974 3.5344 -2.5500
23 Cl :pz -0.0030 -0.0045 0.9889 0.0095 0.0160 0.1536 0.3780
24 Cl :pz -0.0101 -0.0254 -0.0354 -0.1027 -0.7549 0.2422 1.3594
25 Cl :pz 0.0059 0.0168 0.0224 -0.0063 -0.0145 -0.6792 -2.2995
26 Cl :pz 0.0060 0.0145 0.0255 0.0215 0.0347 0.7802 5.0466
27 Cl :pz 0.0023 0.0059 0.0075 0.0210 0.0689 -1.3360 -2.0413
28 Cl :dxx -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
29 Cl :dyy -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
30 Cl :dzz -0.0006 0.0007 -0.0008 0.0108 0.0288 -0.0249 -0.0263
31 Cl :dxx -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
32 Cl :dyy -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
33 Cl :dzz 0.0001 0.0041 0.0040 -0.0033 -0.0186 0.0215 0.1807
34 Cl :dxx -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
35 Cl :dyy -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
36 Cl :dzz -0.0001 0.0012 -0.0004 0.0094 0.0393 -0.1348 0.4614
37 Cl :fxxz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
38 Cl :fyyz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
40 Cl :fxxz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
41 Cl :fyyz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0024 -0.0048 -0.1682 -0.5956
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
44 Cl :g500 -0.0000 0.0013 0.0002 -0.0012 -0.0044 0.0024 0.0309
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0021 0.0053 -0.0054 -0.0117
Orbital 8 9 10 11 12 13 14
1 H :s 0.1792 0.2745 0.0000 -0.5792 0.2928 2.0374 0.2048
2 H :s -0.1332 -0.1191 -0.0000 -0.3122 0.2768 1.9118 0.0812
3 H :s -0.0420 -0.9585 -0.0000 2.7918 4.8290 0.9631 -11.2638
4 H :s 0.8005 -3.8600 -0.0000 -0.3554 -0.5889 0.8967 -2.6100
5 H :pz -0.0568 -0.1499 0.0000 -0.5078 -0.0739 -0.4259 -0.2682
6 H :pz 0.1738 0.5351 -0.0000 1.7613 0.3944 2.0526 0.8534
7 H :pz -0.5139 -1.1886 -0.0000 -1.2722 2.2400 2.3155 -6.2028
8 H :dxx -0.0030 -0.0051 -0.0002 -0.0078 0.0036 0.0196 -0.0038
9 H :dyy -0.0030 -0.0051 0.0002 -0.0078 0.0036 0.0196 -0.0038
10 H :dzz -0.0035 0.0042 -0.0000 -0.0168 0.0012 0.0359 0.0293
11 H :dxx -0.0464 -0.0289 -0.0012 -0.1231 0.0255 0.4652 0.1937
12 H :dyy -0.0464 -0.0289 0.0012 -0.1231 0.0255 0.4652 0.1937
13 H :dzz -0.0764 -0.0606 -0.0000 -0.2484 0.2128 0.8937 -0.2408
14 H :fxxz -0.0211 -0.0581 0.0003 -0.1825 -0.0248 -0.1474 -0.1084
15 H :fyyz -0.0211 -0.0581 -0.0003 -0.1825 -0.0248 -0.1474 -0.1084
16 H :fzzz -0.0233 -0.0599 0.0000 -0.2019 -0.0143 -0.1209 -0.1292
17 Cl :s -0.0122 0.0070 0.0000 -0.0039 0.0274 -0.0057 0.0144
18 Cl :s -0.2095 0.1173 0.0000 -0.0723 0.5213 -0.1217 0.2853
19 Cl :s -0.3875 0.0365 0.0000 -0.2591 1.9464 -0.5380 1.1211
20 Cl :s 4.0959 -3.0947 -0.0000 1.9200 -9.9223 3.1632 -7.8027
21 Cl :s -1.0386 -0.0725 0.0000 -0.9148 8.3238 -5.4297 12.0554
22 Cl :s -12.1579 14.1105 0.0000 -4.4412 14.3108 -5.6663 15.2073
23 Cl :pz 0.1001 0.6414 -0.0000 -0.1936 -0.1866 0.8096 0.5138
24 Cl :pz 0.6924 2.7307 -0.0000 -0.5761 -0.2332 2.8285 1.2529
25 Cl :pz -0.5954 -3.0791 0.0000 1.5327 1.9248 -5.1317 -3.4185
26 Cl :pz 0.8992 4.8912 -0.0000 -3.8731 -2.0936 14.2866 1.5007
27 Cl :pz 0.1214 -3.9081 0.0000 1.4027 0.7250 -0.6433 -3.3969
28 Cl :dxx 0.0946 -0.0842 -0.0681 0.0956 -0.2767 0.0247 -0.1640
29 Cl :dyy 0.0946 -0.0842 0.0681 0.0956 -0.2767 0.0247 -0.1640
30 Cl :dzz 0.1633 -0.0621 0.0000 -0.0881 -0.2343 0.1134 -0.1224
31 Cl :dxx 0.5643 -0.4334 -0.0525 0.2289 -1.3100 0.5390 -1.0756
32 Cl :dyy 0.5643 -0.4334 0.0525 0.2289 -1.3100 0.5390 -1.0756
33 Cl :dzz 0.5302 -0.3827 -0.0000 0.4683 -1.4778 0.0827 -0.9533
34 Cl :dxx 1.9565 -1.9490 -0.4870 1.1041 -3.4158 1.2642 -2.5912
35 Cl :dyy 1.9565 -1.9490 0.4870 1.1041 -3.4158 1.2642 -2.5912
36 Cl :dzz 2.2776 -1.2076 -0.0000 0.1469 -4.9326 -1.1077 0.1032
37 Cl :fxxz -0.0056 -0.0219 -0.0005 0.0246 0.0306 -0.0487 -0.0330
38 Cl :fyyz -0.0056 -0.0219 0.0005 0.0246 0.0306 -0.0487 -0.0330
39 Cl :fzzz -0.0095 -0.0127 -0.0000 -0.0119 0.0309 -0.0089 -0.0476
40 Cl :fxxz -0.1462 -0.6799 0.0073 0.4297 0.5332 -1.5160 -0.8023
41 Cl :fyyz -0.1462 -0.6799 -0.0073 0.4297 0.5332 -1.5160 -0.8023
42 Cl :fzzz -0.1940 -0.7725 0.0000 0.4632 0.7581 -1.1355 -1.1796
43 Cl :g500 0.0284 -0.0194 0.0084 0.0158 -0.0783 0.0021 -0.0482
44 Cl :g500 0.0569 -0.0388 -0.0000 0.0317 -0.1566 0.0043 -0.0963
45 Cl :g500 0.0646 -0.0509 0.0067 0.0147 -0.1324 0.0610 -0.0950
46 Cl :g500 0.0284 -0.0194 -0.0084 0.0158 -0.0783 0.0021 -0.0482
47 Cl :g500 0.0646 -0.0509 -0.0067 0.0147 -0.1324 0.0610 -0.0950
48 Cl :g500 0.0423 -0.0257 0.0000 0.0047 -0.0746 0.0003 -0.0161
Orbital 15
11 H :dxx -0.0215
12 H :dyy 0.0215
28 Cl :dxx -0.4597
29 Cl :dyy 0.4597
31 Cl :dxx 0.8033
32 Cl :dyy -0.8033
34 Cl :dxx 0.5153
35 Cl :dyy -0.5153
40 Cl :fxxz 0.0353
41 Cl :fyyz -0.0353
43 Cl :g500 -0.1493
45 Cl :g500 -0.1496
46 Cl :g500 0.1493
47 Cl :g500 0.1496
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
2 H :px 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
3 H :px -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
4 H :dxz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
5 H :dxz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
6 H :fxxx -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
7 H :fxyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
8 H :fxzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
9 Cl :px -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
10 Cl :px 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
11 Cl :px -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
12 Cl :px -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
13 Cl :px -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
14 Cl :dxz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
15 Cl :dxz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
16 Cl :dxz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
17 Cl :fxxx -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
18 Cl :fxyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
19 Cl :fxzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
20 Cl :fxxx -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
21 Cl :fxyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
22 Cl :fxzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.4109 2.2183 -0.4051 -0.5165
2 H :px 0.0000 1.5587 -8.5060 1.5682 2.1749
3 H :px -0.0000 -1.9519 1.5188 -0.4265 1.7746
4 H :dxz 0.0000 0.0238 -0.0299 0.0012 -0.1724
5 H :dxz 0.0000 -0.4268 0.1211 -0.0367 2.2094
6 H :fxxx -0.0003 -0.1562 0.8377 -0.1491 -0.1840
7 H :fxyy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
8 H :fxzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
9 Cl :px -0.0000 0.2523 0.2234 0.9862 0.3456
10 Cl :px -0.0000 0.7616 0.9559 4.5845 1.1036
11 Cl :px 0.0000 -1.0127 -1.8082 -11.3796 -1.6012
12 Cl :px 0.0000 1.6791 4.3412 30.8726 1.3025
13 Cl :px 0.0000 0.0712 -0.7219 -2.6478 -0.5393
14 Cl :dxz -0.0000 0.4054 -0.3353 0.0875 0.4943
15 Cl :dxz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
16 Cl :dxz -0.0000 -1.5110 0.1057 -0.1229 1.3255
17 Cl :fxxx 0.0217 0.0123 -0.0122 -0.1864 -0.0229
18 Cl :fxyy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
19 Cl :fxzz -0.0000 -0.0432 -0.0733 -0.1670 0.0619
20 Cl :fxxx -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
21 Cl :fxyy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
22 Cl :fxzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
23 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
24 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
2 H :py 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
3 H :py -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
4 H :dyz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
5 H :dyz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
6 H :fxxy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
7 H :fyyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
8 H :fyzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
9 Cl :py -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
10 Cl :py 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
11 Cl :py -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
12 Cl :py -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
13 Cl :py -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
14 Cl :dyz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
15 Cl :dyz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
16 Cl :dyz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
17 Cl :fxxy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
18 Cl :fyyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
19 Cl :fyzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
20 Cl :fxxy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
21 Cl :fyyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
22 Cl :fyzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.4109 2.2183 -0.4051 -0.5165
2 H :py 0.0000 1.5587 -8.5060 1.5682 2.1749
3 H :py -0.0000 -1.9519 1.5188 -0.4265 1.7746
4 H :dyz 0.0000 0.0238 -0.0299 0.0012 -0.1724
5 H :dyz 0.0000 -0.4268 0.1211 -0.0367 2.2094
6 H :fxxy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
7 H :fyyy -0.0003 -0.1562 0.8377 -0.1491 -0.1840
8 H :fyzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
9 Cl :py 0.0000 0.2523 0.2234 0.9862 0.3456
10 Cl :py 0.0000 0.7616 0.9559 4.5845 1.1036
11 Cl :py -0.0000 -1.0127 -1.8082 -11.3796 -1.6012
12 Cl :py -0.0000 1.6791 4.3412 30.8726 1.3025
13 Cl :py -0.0000 0.0712 -0.7219 -2.6478 -0.5393
14 Cl :dyz -0.0000 0.4054 -0.3353 0.0875 0.4943
15 Cl :dyz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
16 Cl :dyz -0.0000 -1.5110 0.1057 -0.1229 1.3255
17 Cl :fxxy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
18 Cl :fyyy 0.0217 0.0123 -0.0122 -0.1864 -0.0229
19 Cl :fyzz 0.0000 -0.0432 -0.0733 -0.1670 0.0619
20 Cl :fxxy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
21 Cl :fyyy -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
22 Cl :fyzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
23 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
24 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0005 0.0051 0.0306 -0.1441 0.0000 0.0081 0.0611
2 H :dxy 0.0024 -0.0430 -0.1860 1.2142 0.0000 -0.0120 -0.3458
3 H :fxyz -0.0005 -0.0007 0.0224 0.0000 0.0000 0.0150 0.1370
4 Cl :dxy 0.1362 -0.9195 0.0855 -0.0425 0.0000 -0.3813 -0.0362
5 Cl :dxy 0.1050 1.6066 -0.1310 0.0759 -0.0000 -2.4764 0.0333
6 Cl :dxy 0.9739 1.0306 -0.0302 -0.2911 0.0000 -0.6105 0.0767
7 Cl :fxyz 0.0009 -0.0016 -0.0956 -0.0455 0.0000 -0.0102 -0.6496
8 Cl :fxyz -0.0146 0.0706 0.9682 0.6834 -0.0000 0.0053 0.2294
9 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 -0.2887 0.4335 -0.0925
10 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 0.2887 0.4335 -0.0925
11 Cl :g500 -0.0134 -0.2993 0.0238 0.0186 0.0000 0.3997 0.5347
Orbital 8 9 10
1 H :dxy 0.0124 0.1336 1.2453
2 H :dxy -0.3981 0.3296 -0.7923
3 H :fxyz -0.0336 1.1275 -0.2161
4 Cl :dxy 0.0059 -0.0348 0.3204
5 Cl :dxy -0.1432 0.3207 -1.1040
6 Cl :dxy 0.0746 -0.0142 0.1473
7 Cl :fxyz 1.0781 0.2253 0.0428
8 Cl :fxyz -0.7785 0.2409 -0.2340
9 Cl :g500 -0.0465 -0.0025 0.1029
10 Cl :g500 -0.0465 -0.0025 0.1029
11 Cl :g500 0.4309 -0.4424 0.1877
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8453
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5723
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0397
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0376
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0376
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.3335984448237923
Iter. 1: Coupled cluster CC2 energy : -460.3335706841655224
Iter. 2: Coupled cluster CC2 energy : -460.3341574033144639
Iter. 3: Coupled cluster CC2 energy : -460.3342238339839696
Iter. 4: Coupled cluster CC2 energy : -460.3342171128079485
Iter. 5: Coupled cluster CC2 energy : -460.3342166435895138
Iter. 6: Coupled cluster CC2 energy : -460.3342168327367290
Iter. 7: Coupled cluster CC2 energy : -460.3342167883644152
Iter. 8: Coupled cluster CC2 energy : -460.3342167864253724
CC2 energy converged to within 0.10D-07 is -460.334216786425
Final 2-norm of the CC vector function: 9.13564264D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total MP2 energy: -460.3335984448
Total CC2 energy: -460.3342167864
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4807018676 13.0805632101
2 0.5150311179 14.0147096279
3 0.5590312695 15.2120146609
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.853514918811527
@@ 1 2 -459.819185668573880
@@ 1 3 -459.775185516884846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8096 %
Double Excitation Contribution : 3.1904 %
||T1||/||T2|| : 5.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.906539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.040242 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.038628 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.040072 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.038628 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.040072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4937 %
Double Excitation Contribution : 2.5063 %
||T1||/||T2|| : 6.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.691136 |
| 3 3 | 1 1 | 110 | | -0.691136 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047755 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4026 %
Double Excitation Contribution : 2.5974 %
||T1||/||T2|| : 6.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.688553 |
| 3 3 | 2 1 | 111 | | 0.688553 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.011309 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.010121 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.011878 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.012072 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.013551 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.007493 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008820 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013721 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012011 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.007685 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.013927 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013039 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.006727 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009298 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.006817 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.011309 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.010121 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.011878 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.012072 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.013551 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.007493 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008820 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013721 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012011 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.007685 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.013927 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013039 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.006727 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009298 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.006817 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.006732 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.026270 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008090 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013502 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011230 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.021948 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.016112 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.010490 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.017754 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007227 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009698 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.018695 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.018695 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009604 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009604 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.006732 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.026270 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008090 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013502 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011230 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.021948 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.016112 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.010490 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.017754 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007227 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009698 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008520 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.025665 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.010076 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.006478 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.007970 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.010955 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.007665 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.008241 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.016505 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.009242 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009769 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.007693 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008504 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.027738 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.012484 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.010112 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.016022 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.006930 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007093 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.007433 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.007597 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.012917 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017580 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018076 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008520 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.025665 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.010076 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.006478 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.027738 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.012484 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.010112 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.016022 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.007970 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.010955 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.007665 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.008241 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.016505 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.009242 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009769 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.007693 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008504 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018076 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.006930 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007093 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.007433 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.007597 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.012917 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017580 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.014669 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.007886 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009165 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.014669 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.007886 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009165 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012368 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008777 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008777 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.006447
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121617142 11.2154907620
2 0.4813666605 13.0986531443
3 0.5018934833 13.6572164056
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.922055072216779
@@ 1 2 -459.852850125940620
@@ 1 3 -459.832323303159285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.2050 % / 0.5132 %
||T1||/||T2|| : 11.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.810201 |
| 1 1 | 2 2 | 45 | | 0.311187 |
| 1 1 | 3 2 | 46 | | -0.319063 |
| 1 1 | 4 2 | 47 | | -0.329649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005113 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011269 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006046 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011853 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014402 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010513 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007825 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.006811 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.003445 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004870 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004463 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005586 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004055 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004623 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004526 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.004727 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.003530 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004455 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.004269 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.005863 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.004998 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004720 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005933 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007357 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007247 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004244 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.007026 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004692 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.003948 |
| 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | 0.003474 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.003546 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.004623 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.005385 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007783 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | 0.003404 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.004086 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.003611 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009561 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015905 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.004844 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004237 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.006804 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003518 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005926 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.003826 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005477 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.005752 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013399 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014984 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.005881 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003724 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006763 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007282 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004376 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004346 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004548 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.003660 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005236 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008384 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006549 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003814 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003794 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009561 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015905 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.004844 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004237 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.006804 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003518 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005926 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.003826 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005477 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.005752 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013399 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014984 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.005881 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003724 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006763 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007282 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004376 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004346 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004548 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.003660 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005236 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008384 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006549 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003814 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003794 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004250 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005793 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.003390 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003642 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.003477 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004442 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003854 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005918 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004442 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005236 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005918 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.006270 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.006270 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004250 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004442 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005236 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005918 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005793 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.003390 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003642 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.003477 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004442 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003854 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005918 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.006270 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.006270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.2574 % / 0.3870 %
||T1||/||T2|| : 12.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.675086 |
| 3 3 | 1 1 | 110 | | 0.675086 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6010 %
||T1||/||T2|| : 11.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.686913 |
| 3 3 | 1 1 | 110 | | 0.686913 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172201601 8.6319996544
2 0.4305100797 11.7147751839
3 0.4789224611 13.0321430971
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.016996626370883
@@ 2 2 -459.903706706764524
@@ 2 3 -459.855294325276759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7302 %
Double Excitation Contribution : 3.2698 %
||T1||/||T2|| : 5.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.916968 |
| 1 2 | 2 1 | 48 | | 0.199280 |
| 1 2 | 4 1 | 50 | | -0.237274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.040768 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.037324 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.056506 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.045516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8561 %
Double Excitation Contribution : 3.1439 %
||T1||/||T2|| : 5.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.270955 |
| 1 2 | 2 1 | 48 | | -0.579073 |
| 1 2 | 3 1 | 49 | | 0.723377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.049926 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.036280 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.036747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8157 %
Double Excitation Contribution : 3.1843 %
||T1||/||T2|| : 5.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.754868 |
| 1 2 | 3 1 | 49 | | 0.618925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.044661 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.050946 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035689
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958861987 8.0514730348
2 0.4059708948 11.0470299955
3 0.4703275196 12.7982628415
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.038330587742053
@@ 2 2 -459.928245891659174
@@ 2 3 -459.863889266784042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2277 % / 0.6731 %
||T1||/||T2|| : 10.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.882869 |
| 1 2 | 2 1 | 48 | | 0.273182 |
| 1 2 | 3 1 | 49 | | -0.215138 |
| 1 2 | 4 1 | 50 | | -0.284883 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.026078 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.020521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1419 %
Double Excitation Contribution (+/-): 0.2335 % / 0.6246 %
||T1||/||T2|| : 10.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.358566 |
| 1 2 | 2 1 | 48 | | -0.510861 |
| 1 2 | 3 1 | 49 | | 0.748729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004405 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004957 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010525 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011240 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008682 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004784 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.008233 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005334 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005291 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006956 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011004 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005233 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006811 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.004152 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005799 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.010125 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004475 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.007952 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.004657 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.003821 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013696 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006050 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007265 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003868 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.003861 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007343 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015452 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009021 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007408 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006651 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006687 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004666 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008281 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006608 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.012261 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004222 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005308 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007052 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004073 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004875 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004491 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005485 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.003767 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004684 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004457 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004262 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005564 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.004886 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004835 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005523 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006322 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.004246 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005207 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003935 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006788 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005589 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.009713 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005561 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005279 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.003862 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004642 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004603 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016186 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006639 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007597 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012892 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015848 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006098 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006886 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006825 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006906 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006681 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.007667 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010954 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.009014 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005065 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015448 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.005066 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012061 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.004841 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005341 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005850 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005766 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004908 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005860 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008275 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003868 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (+) 6469 | 0.003772 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005062 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004709 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006009 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004114 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004199 |
| 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | -0.003916 |
| 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.003868 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005441 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.004350 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005964 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.011682 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005926 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005270 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.003876 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007052 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005723 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.003814 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006687 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004666 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008281 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006608 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.012261 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.004350 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005964 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005308 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006417 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003976 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007078 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004902 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.003756 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003868 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004222 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.004657 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005985 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003767 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0270 %
Double Excitation Contribution (+/-): 0.2635 % / 0.7096 %
||T1||/||T2|| : 10.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.786971 |
| 1 2 | 3 1 | 49 | | 0.586138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.020811 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.022811 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172201601 8.6319996544
2 0.4305100797 11.7147751839
3 0.4789224611 13.0321430971
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.016996626370826
@@ 3 2 -459.903706706764524
@@ 3 3 -459.855294325276702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7302 %
Double Excitation Contribution : 3.2698 %
||T1||/||T2|| : 5.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.916968 |
| 1 3 | 2 1 | 59 | | 0.199280 |
| 1 3 | 4 1 | 61 | | -0.237274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.045516 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.056506 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.040768 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.037324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8561 %
Double Excitation Contribution : 3.1439 %
||T1||/||T2|| : 5.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.270955 |
| 1 3 | 2 1 | 59 | | -0.579073 |
| 1 3 | 3 1 | 60 | | 0.723377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.036280 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.036747 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.049926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8157 %
Double Excitation Contribution : 3.1843 %
||T1||/||T2|| : 5.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.754868 |
| 1 3 | 3 1 | 60 | | 0.618925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.044661 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053189 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.050946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958861987 8.0514730348
2 0.4059708948 11.0470299955
3 0.4703275196 12.7982628415
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.038330587741996
@@ 3 2 -459.928245891659117
@@ 3 3 -459.863889266783985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2277 % / 0.6731 %
||T1||/||T2|| : 10.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.882869 |
| 1 3 | 2 1 | 59 | | 0.273182 |
| 1 3 | 3 1 | 60 | | -0.215138 |
| 1 3 | 4 1 | 61 | | -0.284883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.020521 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.026078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1419 %
Double Excitation Contribution (+/-): 0.2335 % / 0.6246 %
||T1||/||T2|| : 10.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.358566 |
| 1 3 | 2 1 | 59 | | -0.510861 |
| 1 3 | 3 1 | 60 | | 0.748729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004405 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005308 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.004350 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005964 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.003862 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004642 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004603 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015848 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006886 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006906 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016186 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006639 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007597 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010954 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.009014 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005065 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011004 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006811 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005799 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015448 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.005066 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012061 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.004841 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005341 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005850 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005766 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004908 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.003876 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007265 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003868 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.003861 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (+) 7921 | 0.003772 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004709 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006009 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004114 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004199 |
| 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | -0.003916 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006322 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004957 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.008233 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006687 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004666 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008281 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006608 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.012261 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004222 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.004246 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005207 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003935 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006788 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005589 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.009713 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005561 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005279 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006687 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004666 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008281 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006608 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.012261 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005723 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.003814 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010525 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011240 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008682 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004784 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005334 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005291 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006681 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.007667 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.011682 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005926 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005270 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.010125 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004475 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.007952 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.004657 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.003821 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015452 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008275 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003868 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013696 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006050 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009021 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007408 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006651 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005308 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005062 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004073 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004875 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004491 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004684 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004457 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004262 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005564 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.004886 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004835 |
| 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.003868 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005441 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.004350 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005964 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004222 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003868 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.004657 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007052 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006825 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.004152 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005860 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003868 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005985 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006417 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006098 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005233 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.003767 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005523 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003767 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012892 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006956 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007343 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003976 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007052 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007078 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005485 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004902 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.003756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0270 %
Double Excitation Contribution (+/-): 0.2635 % / 0.7096 %
||T1||/||T2|| : 10.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.786971 |
| 1 3 | 3 1 | 60 | | 0.586138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.022811 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027808 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.020811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5150311221 14.0147097445
2 0.5183016589 14.1037055757
3 0.5556056581 15.1187990316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.819185664288796
@@ 4 2 -459.815915127574328
@@ 4 3 -459.778611128332898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9855 %
Double Excitation Contribution : 3.0145 %
||T1||/||T2|| : 5.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689326 |
| 3 2 | 1 1 | 23 | | 0.689339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044585 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050675 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044585 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1403 %
Double Excitation Contribution : 2.8597 %
||T1||/||T2|| : 5.8283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.687075 |
| 3 2 | 1 1 | 23 | | 0.687077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041998 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041998 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041998 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3682 %
Double Excitation Contribution : 2.6318 %
||T1||/||T2|| : 6.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.684961 |
| 3 2 | 2 1 | 24 | | -0.684968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007856 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007856 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010396 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009247 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010396 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009247 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.007767 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011007 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.007709 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.008050 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027766 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.009287 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012516 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.007732 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010121 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015895 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027766 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012516 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010122 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015895 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027766 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010122 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012516 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015895 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.007767 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011007 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.007732 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.007709 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.008049 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027766 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010123 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.009287 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012516 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015895 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007411 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.007421 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012946 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.007410 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.007421 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.007410 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.007420 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012945 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007374 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012945 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007374 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007374 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007374 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007410 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.007420 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012945 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014583 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007854 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.007084 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.011561 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.013348 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008324 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017601 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009586 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011272 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.013206 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.007360 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011708 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012719 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.006729 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014796 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008905 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009638 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.006970 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.006950 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012311 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.007708 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014582 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007854 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009102 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011066 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013471 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.006600 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009167 |
| 3 1 2 1 | 6 3 1 2 | 28 46 | 13088 | -0.006661 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009103 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012311 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006563 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009103 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.007084 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010001 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.011624 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014583 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007854 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.026687 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009586 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.008951 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013147 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012311 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009752 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008143 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012311 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010691 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011066 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010001 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.006600 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009166 |
| 4 2 1 2 | 4 5 1 1 | 4 91 | 16124 | 0.006661 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009103 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010691 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.007085 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011623 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014582 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007854 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017600 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009586 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011271 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012311 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.006729 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014796 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009637 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.006970 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.006949 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012311 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006563 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.007085 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.011560 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.013349 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013471 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.026686 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009587 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.008951 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013146 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012311 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008324 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.013207 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.007360 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011708 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012719 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009752 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008905 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008142 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012311 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.007708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.006489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5018934816 13.6572163602
2 0.5194817733 14.1358181220
3 0.5310682013 14.4511008671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.832323304829117
@@ 4 2 -459.814735013174754
@@ 4 3 -459.803148585132647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6009 %
||T1||/||T2|| : 11.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.686909 |
| 3 2 | 1 1 | 23 | | 0.686910 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019385 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0662 %
Double Excitation Contribution (+/-): 0.2181 % / 0.7156 %
||T1||/||T2|| : 10.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.694381 |
| 3 2 | 1 1 | 23 | | -0.694373 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024338 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3308 %
Double Excitation Contribution (+/-): 0.1623 % / 0.5069 %
||T1||/||T2|| : 12.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.681492 |
| 3 2 | 2 1 | 24 | | 0.681507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003744 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003744 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005069 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004481 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005068 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004480 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003762 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003408 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007955 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004698 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003960 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004966 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005424 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012878 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006057 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004424 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007202 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005424 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012877 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004424 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006057 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007202 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003762 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003408 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007954 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003960 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004965 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004698 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003349 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004846 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004674 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.004092 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003769 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.003629 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.004092 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004518 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003769 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006477 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003630 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006445 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006477 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.003725 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.003766 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003629 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003457 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003457 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004673 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003349 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004846 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003642 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.006611 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.005311 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006939 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006336 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008495 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003917 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004051 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004110 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005454 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.003550 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006136 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.003460 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004520 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005404 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003770 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005925 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003360 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005624 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003977 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004458 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004656 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003452 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003791 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006800 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003284 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005283 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006872 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006318 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003927 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004474 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004346 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004470 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006069 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004027 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004853 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005555 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006219 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007167 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003882 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012880 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003793 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005944 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004284 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004391 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003307 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.003937 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005283 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004853 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003927 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004474 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004346 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004470 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.003937 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003641 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005554 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006218 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007167 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003882 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006800 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008495 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003917 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005454 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006069 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003360 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004051 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005624 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004109 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003283 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004655 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003452 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004026 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.006611 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.005311 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006938 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006336 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006872 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006318 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012880 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003793 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005944 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004284 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.003550 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006135 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.003460 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004520 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005404 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003770 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005925 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004391 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003977 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004458 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003307 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003272
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3342167864253724
Iter. 1: Coupled cluster CCSD energy : -460.3475146788912298
Iter. 2: Coupled cluster CCSD energy : -460.3519585151670981
Iter. 3: Coupled cluster CCSD energy : -460.3519963630753296
Iter. 4: Coupled cluster CCSD energy : -460.3519872461108093
Iter. 5: Coupled cluster CCSD energy : -460.3519887984390380
Iter. 6: Coupled cluster CCSD energy : -460.3519883272945208
Iter. 7: Coupled cluster CCSD energy : -460.3519886724161552
Iter. 8: Coupled cluster CCSD energy : -460.3519886892134423
Iter. 9: Coupled cluster CCSD energy : -460.3519886688508223
Iter. 10: Coupled cluster CCSD energy : -460.3519886602494466
CCSD energy converged to within 0.10D-07 is -460.351988660249
Final 2-norm of the CC vector function: 2.64890266D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.3342167864
Total CCSD energy: -460.3519886602
+--------------------------------------------+
! 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: 21356
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 0.4770300803 12.9806487941
2 0.5116897515 13.9237864257
3 0.5541925861 15.0803473872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.874958579973963
@@ 1 2 -459.840298908701470
@@ 1 3 -459.797796074129678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4996 %
Double Excitation Contribution : 4.5004 %
||T1||/||T2|| : 4.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.895407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049931 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.043572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8979
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5187 %
Double Excitation Contribution : 3.4813 %
||T1||/||T2|| : 5.2654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.686753 |
| 3 3 | 1 1 | 110 | | -0.686753 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053735 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2514 %
Double Excitation Contribution : 3.7486 %
||T1||/||T2|| : 5.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.683628 |
| 3 3 | 2 1 | 111 | | 0.683628 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014659 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012694 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.015243 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.013076 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.014438 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008648 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009144 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013386 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011960 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008322 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.015146 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014408 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008798 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009822 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008002 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014659 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012694 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.015243 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.013076 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.014438 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008648 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009144 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013386 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011960 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008322 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015146 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014408 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008798 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009822 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008002 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.008190 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.032050 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013875 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010930 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.023826 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018963 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012842 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.021810 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008463 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010466 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020554 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020554 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009883 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009883 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.008190 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.032050 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013875 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010930 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.023826 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018963 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012842 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.021810 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008463 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010466 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008916 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.031244 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008475 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013133 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009010 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.008964 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009667 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011718 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013895 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.008773 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012077 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018535 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012031 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012434 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008884 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009568 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.032545 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016413 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.012050 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019411 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.010607 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.011002 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.008743 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009242 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.008609 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.008857 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015231 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021408 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.021448 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008916 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.031244 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008475 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013133 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009010 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.008964 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009667 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.032545 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016413 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.012050 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019411 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011718 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013895 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.008773 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012077 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018535 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012031 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012434 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008884 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009568 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.021448 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.010607 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.011002 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.008743 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009242 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.008609 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.008857 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015231 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021408 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.020891 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012118 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009330 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.012954 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.020891 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012118 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009330 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.012954 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.007970 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.016899 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008851 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008851 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012176 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012176 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.007970 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.016899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196216
Printed all double excitations greater than 0.007745
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.4084632943 11.1148516380
2 0.4797866132 13.0556578716
3 0.4995347022 13.5930307080
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.943525365908329
@@ 1 2 -459.872202047010717
@@ 1 3 -459.852453958041167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0139 %
Double Excitation Contribution (+/-): 0.2104 % / 0.7757 %
||T1||/||T2|| : 10.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.806325 |
| 1 1 | 2 2 | 45 | | 0.313089 |
| 1 1 | 3 2 | 46 | | -0.321142 |
| 1 1 | 4 2 | 47 | | -0.333240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005044 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012219 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005460 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.013502 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.017151 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009806 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.010136 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008365 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004629 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004773 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005670 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005469 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005317 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006510 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004550 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005531 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006714 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004319 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004207 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004755 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005803 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008473 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006083 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005283 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006417 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008681 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007148 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005055 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004503 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009064 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004719 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005335 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.004732 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005766 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006467 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009525 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | 0.004180 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.004865 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004121 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008511 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.017139 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006137 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004640 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008687 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007426 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006727 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007371 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013933 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.015701 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.009040 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006727 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007665 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004229 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004045 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004427 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004517 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.005489 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005607 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008447 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006770 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.004045 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008511 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.017139 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006137 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004640 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008687 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007426 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006727 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007371 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013933 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.015701 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.009040 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006727 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007665 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004229 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004045 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004427 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004517 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.005489 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005607 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008447 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006770 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.004045 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004790 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008072 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005334 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005040 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004018 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004746 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004905 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004728 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006160 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006655 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004355 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004905 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005607 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006655 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009060 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004794 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005144 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009060 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005144 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004790 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004905 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005607 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006655 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008072 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005334 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005040 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004018 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004746 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004905 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004728 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006160 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006655 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004355 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009060 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005144 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009060 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004794 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.003972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1855 %
Double Excitation Contribution (+/-): 0.2912 % / 0.5234 %
||T1||/||T2|| : 11.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669266 |
| 3 3 | 1 1 | 110 | | 0.669266 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9803 %
Double Excitation Contribution (+/-): 0.1950 % / 0.8247 %
||T1||/||T2|| : 9.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.683907 |
| 3 3 | 1 1 | 110 | | 0.683907 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020196
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3147847054 8.5657275626
2 0.4274562884 11.6316772974
3 0.4766155349 12.9693684407
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.037203954830318
@@ 2 2 -459.924532371820305
@@ 2 3 -459.875373125346869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5574 %
Double Excitation Contribution : 4.4426 %
||T1||/||T2|| : 4.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.904148 |
| 1 2 | 2 1 | 48 | | 0.211570 |
| 1 2 | 4 1 | 50 | | -0.244410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.046921 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.042654 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.042793 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.059216 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.043151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7796 %
Double Excitation Contribution : 4.2204 %
||T1||/||T2|| : 4.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.287349 |
| 1 2 | 2 1 | 48 | | -0.554669 |
| 1 2 | 3 1 | 49 | | 0.728670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8884 %
Double Excitation Contribution : 4.1116 %
||T1||/||T2|| : 4.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761952 |
| 1 2 | 3 1 | 49 | | 0.600732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045315 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.055306 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.058276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040554
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.2939793429 7.9995848502
2 0.4038235850 10.9885987237
3 0.4684807431 12.7480094949
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.058009317322160
@@ 2 2 -459.948165075277075
@@ 2 3 -459.883507917169254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2057 % / 0.9341 %
||T1||/||T2|| : 9.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.875555 |
| 1 2 | 2 1 | 48 | | 0.281050 |
| 1 2 | 3 1 | 49 | | -0.221491 |
| 1 2 | 4 1 | 50 | | -0.290479 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution (+/-): 0.2178 % / 0.8403 %
||T1||/||T2|| : 9.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.366645 |
| 1 2 | 2 1 | 48 | | -0.495361 |
| 1 2 | 3 1 | 49 | | 0.754329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004641 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005613 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004876 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004444 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009137 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011476 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008449 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004908 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.010227 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005232 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006913 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.005442 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.010548 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004855 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006542 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005887 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012845 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004149 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.010575 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006793 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004580 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004617 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016690 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007655 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008448 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005543 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005123 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006652 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017464 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008450 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.006281 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007191 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007077 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004555 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009559 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006450 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014532 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.005774 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006642 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008043 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004325 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004940 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005218 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004749 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004387 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006049 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004220 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006165 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.004707 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006029 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005527 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006242 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005548 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005206 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007865 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005202 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011275 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006655 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004575 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006811 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004137 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005296 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005219 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004148 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016379 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005762 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008504 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012216 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.016105 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005195 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006579 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006630 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007430 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.005155 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.008838 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011393 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010874 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005381 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.004966 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | 0.004200 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014728 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.006378 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.010776 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005436 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004727 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.006694 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008155 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005259 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005274 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009245 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005543 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004351 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005615 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004187 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006758 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004584 |
| 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004558 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005561 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005694 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008126 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.004372 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.012514 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005670 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005745 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004887 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004669 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008043 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006657 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004400 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004202 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007077 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004555 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009559 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006450 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014532 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005694 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008126 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006642 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007116 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008159 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005197 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004349 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004617 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005543 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.005774 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004148 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006793 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006693 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004690 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.004115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.2405 % / 0.9283 %
||T1||/||T2|| : 9.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.792970 |
| 1 2 | 3 1 | 49 | | 0.574394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023549 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.030334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3147847054 8.5657275626
2 0.4274562884 11.6316772974
3 0.4766155349 12.9693684407
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.037203954830318
@@ 3 2 -459.924532371820305
@@ 3 3 -459.875373125346925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5574 %
Double Excitation Contribution : 4.4426 %
||T1||/||T2|| : 4.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.904148 |
| 1 3 | 2 1 | 59 | | 0.211570 |
| 1 3 | 4 1 | 61 | | -0.244410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.042793 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.043151 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.059216 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.046921 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.042654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7796 %
Double Excitation Contribution : 4.2204 %
||T1||/||T2|| : 4.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.287349 |
| 1 3 | 2 1 | 59 | | -0.554669 |
| 1 3 | 3 1 | 60 | | 0.728670 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8884 %
Double Excitation Contribution : 4.1116 %
||T1||/||T2|| : 4.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761952 |
| 1 3 | 3 1 | 60 | | 0.600732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045315 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.058276 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.055306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040554
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.2939793429 7.9995848502
2 0.4038235850 10.9885987237
3 0.4684807431 12.7480094949
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.058009317322217
@@ 3 2 -459.948165075277132
@@ 3 3 -459.883507917169254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2057 % / 0.9341 %
||T1||/||T2|| : 9.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.875555 |
| 1 3 | 2 1 | 59 | | 0.281050 |
| 1 3 | 3 1 | 60 | | -0.221491 |
| 1 3 | 4 1 | 61 | | -0.290479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution (+/-): 0.2178 % / 0.8403 %
||T1||/||T2|| : 9.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.366645 |
| 1 3 | 2 1 | 59 | | -0.495361 |
| 1 3 | 3 1 | 60 | | 0.754329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004641 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004876 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004444 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006642 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005694 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008126 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004137 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005296 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005219 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004148 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.016105 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006579 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007430 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016379 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005762 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008504 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011393 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010874 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005381 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.004966 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | 0.004200 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.010548 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006542 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005887 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014728 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.006378 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.010776 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005436 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004727 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.006694 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008155 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005259 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004887 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004669 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008448 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005543 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005123 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004351 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004187 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006758 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004584 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006242 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005613 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.010227 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007077 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004555 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009559 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006450 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014532 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.005774 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005548 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005206 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007865 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005202 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011275 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006655 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004575 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006811 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007077 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004555 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009559 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006450 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014532 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006657 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004400 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004202 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009137 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011476 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008449 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004908 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005232 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006913 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.005155 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.008838 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.012514 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005670 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005745 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012845 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004149 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.010575 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006793 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004580 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004617 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017464 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009245 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005543 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016690 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007655 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008450 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.006281 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007191 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006642 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005615 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004325 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004940 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004749 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004387 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006049 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004220 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006165 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.004707 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006029 |
| 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004558 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005561 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005694 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008126 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.004372 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.005774 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004617 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005543 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004148 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006793 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008043 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006630 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005274 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005543 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006693 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007116 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005195 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004855 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005527 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004690 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012216 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.005442 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006652 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008043 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008159 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005218 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005197 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.004115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.2405 % / 0.9283 %
||T1||/||T2|| : 9.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.792970 |
| 1 3 | 3 1 | 60 | | 0.574394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023549 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.030334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.5116897468 13.9237862965
2 0.5148821802 14.0106568295
3 0.5497484675 14.9594167682
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.840298913449487
@@ 4 2 -459.837106480003285
@@ 4 3 -459.802240192740953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8832 %
Double Excitation Contribution : 4.1168 %
||T1||/||T2|| : 4.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684490 |
| 3 2 | 1 1 | 23 | | 0.684490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048445 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058676 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048445 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0896 %
Double Excitation Contribution : 3.9104 %
||T1||/||T2|| : 4.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.681884 |
| 3 2 | 1 1 | 23 | | 0.681884 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045578 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045578 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045578 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0577 %
Double Excitation Contribution : 3.9423 %
||T1||/||T2|| : 4.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.678535 |
| 3 2 | 2 1 | 24 | | -0.678535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008112 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008112 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010127 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011145 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010127 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011145 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011220 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013815 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008906 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.011606 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033575 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012021 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016754 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.009278 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013342 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019484 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033575 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016754 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.013342 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019484 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033575 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.013342 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016754 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019484 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011220 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013815 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.009278 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008906 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.011606 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033575 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013342 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012021 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016754 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019484 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.012575 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.010394 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010099 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015456 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.012575 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.010394 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010099 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.012575 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.010394 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010099 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015456 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015456 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.012575 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.010394 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010099 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015456 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021282 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012266 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008484 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.011036 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012307 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011971 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018189 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008938 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011379 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.014415 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008790 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011827 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014286 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015311 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008862 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009663 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017427 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008339 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021282 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012266 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009765 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012366 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008077 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014740 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013505 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009765 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008639 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009443 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012366 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017427 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009765 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012366 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008484 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008206 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.013116 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015271 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021282 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012266 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034472 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008938 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012138 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015893 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017427 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017427 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012083 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014740 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.013116 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008639 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009443 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012366 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012083 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008484 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008077 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015271 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021282 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012266 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018189 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008938 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011379 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017427 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015311 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009663 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017427 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008484 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008206 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.011036 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012307 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013505 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009765 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034472 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008938 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012138 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015893 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017427 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011971 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.014415 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008790 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011827 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014286 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008862 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017427 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196018
Printed all double excitations greater than 0.007942
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4995327598 13.5929778520
2 0.5155057023 14.0276237270
3 0.5271512249 14.3445145188
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.852455900464122
@@ 4 2 -459.836482957975932
@@ 4 3 -459.824837435301617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9802 %
Double Excitation Contribution (+/-): 0.1950 % / 0.8248 %
||T1||/||T2|| : 9.8518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683908 |
| 3 2 | 1 1 | 23 | | 0.683908 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021579 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.2063 % / 1.0098 %
||T1||/||T2|| : 9.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.692244 |
| 3 2 | 1 1 | 23 | | -0.692243 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028266 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0765 %
Double Excitation Contribution (+/-): 0.1561 % / 0.7674 %
||T1||/||T2|| : 10.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.678639 |
| 3 2 | 2 1 | 24 | | 0.678639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003883 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003883 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005510 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005618 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005510 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005618 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004761 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003956 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008803 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005970 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004336 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005960 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005290 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016791 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008469 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006244 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009238 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005290 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016791 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006244 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008469 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009238 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004761 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003956 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008803 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004336 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005960 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005970 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005355 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004814 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007302 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005575 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005766 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007302 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005182 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005575 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005766 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008047 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004012 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006104 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008047 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004005 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004057 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004012 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004814 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005355 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004359 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.006368 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.005172 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006399 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006096 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004147 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009327 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004159 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004082 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005781 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007078 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004353 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003988 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005680 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006969 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005246 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004235 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004727 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004825 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004326 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005583 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007435 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006613 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006536 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005040 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004282 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004838 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004472 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006198 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008849 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004887 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006679 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.007609 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006484 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010964 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006093 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016466 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004172 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007119 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005876 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003883 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003848 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004052 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007435 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006679 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004282 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004838 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004472 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006198 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004052 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004359 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.007609 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006484 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010964 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006093 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005583 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009327 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004159 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005781 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008849 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004082 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005246 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004825 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004887 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.006368 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.005172 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006399 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006096 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006613 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006536 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005040 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016466 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004172 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007119 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005876 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004147 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007078 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004353 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003988 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005680 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006969 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003883 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004235 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004727 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003848 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.003844
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3519886602494466
Iter. 1: Coupled cluster CC3 energy : -460.3611372064614216
Iter. 2: Coupled cluster CC3 energy : -460.3615903736787800
Iter. 3: Coupled cluster CC3 energy : -460.3617143897529900
Iter. 4: Coupled cluster CC3 energy : -460.3617191076303357
Iter. 5: Coupled cluster CC3 energy : -460.3617171397448828
Iter. 6: Coupled cluster CC3 energy : -460.3617171418922567
CC3 energy converged to within 0.10D-07 is -460.361717141892
Final 2-norm of the CC vector function: 1.26675986D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.3519886602
Total CC3 energy: -460.3617171419
+--------------------------------------------+
! 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: 21356
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= 0.554193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4748032551 12.9200537980
2 0.5099124087 13.8754224674
3 0.5532127516 15.0536847330
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.886913886815137
@@ 1 2 -459.851804733159781
@@ 1 3 -459.808504390314567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5187 %
Double Excitation Contribution : 5.4813 %
||T1||/||T2|| : 4.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.892935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056991 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049327 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047480 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8951 %
Double Excitation Contribution : 4.1049 %
||T1||/||T2|| : 4.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.684706 |
| 3 3 | 1 1 | 110 | | -0.684706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7011 %
Double Excitation Contribution : 4.2989 %
||T1||/||T2|| : 4.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.681798 |
| 3 3 | 2 1 | 111 | | 0.681798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016100 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013981 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.016463 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015957 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016175 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009613 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009689 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.015883 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013260 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008707 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.017336 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015751 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009513 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010517 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008453 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016100 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013981 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.016463 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015957 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016175 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009613 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009689 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.015883 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013260 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008707 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.017336 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015751 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009513 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010517 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008453 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.009134 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035948 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014070 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.012186 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025998 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.019811 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.013185 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022486 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008556 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010604 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024266 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024266 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010609 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010609 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.009134 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035948 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014070 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.012186 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025998 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.019811 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.013185 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022486 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008556 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010604 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008958 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033487 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008816 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013483 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009306 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009565 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010399 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.012745 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015130 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009860 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012944 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.019784 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012598 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012747 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009936 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010594 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.035018 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.017006 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013293 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020100 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.013103 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.012926 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.010568 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010598 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009290 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.010115 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016085 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022293 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022174 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008958 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033487 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008816 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013483 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009306 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009565 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010399 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.035018 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.017006 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013293 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020100 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.012745 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015130 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009860 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012944 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.019784 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012598 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012747 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009936 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010594 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022174 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.013103 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.012926 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.010568 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010598 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009290 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.010115 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016085 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022293 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.022341 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012599 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010368 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013288 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.022341 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012599 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010368 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013288 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017453 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010096 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010096 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012598 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012598 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.008294
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= 0.553213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474804 12.920067
2 0.509913 13.875432
3 0.553213 15.053703
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 -459.808503715612176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5187 %
Double Excitation Contribution : 5.4813 %
||T1||/||T2|| : 4.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.892935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056991 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049327 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047480 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8951 %
Double Excitation Contribution : 4.1049 %
||T1||/||T2|| : 4.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.684707 |
| 3 3 | 1 1 | 110 | | -0.684707 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7011 %
Double Excitation Contribution : 4.2989 %
||T1||/||T2|| : 4.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.681798 |
| 3 3 | 2 1 | 111 | | 0.681798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016100 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013981 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.016463 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015957 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016175 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009613 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009689 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.015883 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013260 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008707 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.017336 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015751 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009513 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010517 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008453 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016100 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013981 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.016463 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015957 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016175 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009613 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009689 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.015883 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013260 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008707 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.017336 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015751 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009513 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010517 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008453 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.009134 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035948 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014070 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.012186 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025998 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.019811 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.013185 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022486 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008556 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010605 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024266 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024266 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010609 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010609 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.009134 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035948 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014070 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.012186 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025998 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.019811 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.013185 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022486 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008556 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010605 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008958 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033487 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008816 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013483 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009306 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009565 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010399 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.012745 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015130 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009860 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012944 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.019784 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012598 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012747 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009936 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010594 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.035018 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.017006 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013293 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020100 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.013103 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.012926 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.010568 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010598 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009290 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.010115 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016085 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022293 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022174 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008958 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033487 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008816 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013483 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009306 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009565 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010399 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.035018 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.017006 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013293 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020100 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.012745 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015130 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009860 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012944 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.019784 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012598 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012747 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009936 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010594 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022174 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.013103 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.012926 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.010568 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010598 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009290 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.010115 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016085 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022293 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.022341 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012599 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010368 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013288 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.022341 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012599 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010368 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013288 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017453 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010096 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010096 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012598 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012598 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.008294
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= 0.509913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474860 12.921609
2 0.509965 13.876850
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.851752288227772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5373 %
Double Excitation Contribution : 5.4627 %
||T1||/||T2|| : 4.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.893044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056875 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049243 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047273 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8987
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9071 %
Double Excitation Contribution : 4.0929 %
||T1||/||T2|| : 4.8407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.684750 |
| 3 3 | 1 1 | 110 | | -0.684750 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059705 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474904 12.922794
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.886813186742017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5534 %
Double Excitation Contribution : 5.4466 %
||T1||/||T2|| : 4.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.893122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056763 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049155 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047117 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8987
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046676
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.499535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079177484 11.1000065772
2 0.4791635680 13.0387039479
3 0.4982437433 13.5579019279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.953799393512895
@@ 1 2 -459.882553573906023
@@ 1 3 -459.863473398638973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8188 %
Double Excitation Contribution (+/-): 0.2565 % / 0.9247 %
||T1||/||T2|| : 9.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.806761 |
| 1 1 | 2 2 | 45 | | 0.311976 |
| 1 1 | 3 2 | 46 | | -0.319015 |
| 1 1 | 4 2 | 47 | | -0.331919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005263 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013786 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005979 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014838 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018870 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010725 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011143 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008821 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004870 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004997 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005921 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005788 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005766 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007021 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004839 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006009 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007292 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004656 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004422 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005088 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006276 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009143 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006641 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005499 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006660 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009906 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008060 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005635 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004773 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009333 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004985 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005574 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005125 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005972 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007008 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010191 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005089 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009442 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018980 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009022 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008024 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007309 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008104 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016644 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018599 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010526 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007322 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008317 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004652 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004858 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004954 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006244 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006055 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009303 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007505 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009442 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018980 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009022 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008024 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007309 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008104 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016644 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018599 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010526 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007322 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008317 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004652 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004858 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004954 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006244 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006055 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009303 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007505 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005027 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008873 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005584 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005980 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004693 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005501 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005450 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005258 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006499 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007171 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005450 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006055 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007171 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010983 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005479 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005290 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010983 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005290 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005027 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005450 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006055 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007171 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008873 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005584 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005980 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004693 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005501 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005450 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005258 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006499 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007171 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010983 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005290 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010983 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005479 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.004347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0368 %
Double Excitation Contribution (+/-): 0.3624 % / 0.6007 %
||T1||/||T2|| : 10.1403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669655 |
| 3 3 | 1 1 | 110 | | 0.669655 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7727 %
Double Excitation Contribution (+/-): 0.2365 % / 0.9908 %
||T1||/||T2|| : 8.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.684687 |
| 3 3 | 1 1 | 110 | | 0.684687 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.045477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
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= 0.498244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407917 11.099989
2 0.479163 13.038691
3 0.498243 13.557886
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 -459.863473970968414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8188 %
Double Excitation Contribution (+/-): 0.2565 % / 0.9247 %
||T1||/||T2|| : 9.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.806761 |
| 1 1 | 2 2 | 45 | | 0.311976 |
| 1 1 | 3 2 | 46 | | -0.319015 |
| 1 1 | 4 2 | 47 | | -0.331919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005263 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013786 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005979 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014838 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018870 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010725 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011143 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008821 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004870 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004997 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005921 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005788 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005766 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007021 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004839 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006009 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007292 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004656 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004422 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005088 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006276 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009143 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006641 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005499 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006660 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009906 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008060 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005635 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004773 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009333 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004985 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005574 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005125 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005972 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007008 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010191 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005089 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009442 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018980 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009022 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008024 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007309 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008104 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016644 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018599 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010526 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007322 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008317 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004652 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004858 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004954 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006244 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006055 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009303 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007505 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009442 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018980 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009022 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008024 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007309 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008104 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016644 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018599 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010526 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007322 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008317 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004652 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004858 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004954 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006244 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006055 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009303 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007505 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005027 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008873 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005584 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005980 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004693 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005501 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005450 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005258 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006499 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007171 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005450 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006055 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007171 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010983 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005479 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005290 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010983 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005290 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005027 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005450 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006055 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007171 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008873 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005584 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005980 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004693 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005501 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005450 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005258 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006499 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007171 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010983 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005290 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010983 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005479 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.004347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0368 %
Double Excitation Contribution (+/-): 0.3624 % / 0.6007 %
||T1||/||T2|| : 10.1403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669655 |
| 3 3 | 1 1 | 110 | | 0.669655 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7727 %
Double Excitation Contribution (+/-): 0.2365 % / 0.9908 %
||T1||/||T2|| : 8.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.684687 |
| 3 3 | 1 1 | 110 | | 0.684687 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.045477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
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= 0.479163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407932 11.100386
2 0.479176 13.039044
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.882541084847674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8201 %
Double Excitation Contribution (+/-): 0.2561 % / 0.9237 %
||T1||/||T2|| : 9.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.806784 |
| 1 1 | 2 2 | 45 | | 0.311969 |
| 1 1 | 3 2 | 46 | | -0.319004 |
| 1 1 | 4 2 | 47 | | -0.331906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005260 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013774 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005975 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014829 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018857 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010719 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011136 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008819 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004868 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004996 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005919 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005787 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005764 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007019 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004838 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006005 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007289 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004653 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004421 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005086 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006273 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009140 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006638 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005497 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006655 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009897 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008053 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005633 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004771 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009331 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004983 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005573 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005123 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005971 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007005 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010188 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005087 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009435 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018967 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009021 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008021 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007305 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008100 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016622 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018575 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010515 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007318 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008313 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004647 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004855 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004951 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006239 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006052 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009298 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007500 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009435 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018967 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009021 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008021 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007305 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008100 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016622 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018575 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010515 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007318 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008313 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004647 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004855 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004951 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006239 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006052 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009298 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007500 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005025 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008868 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005583 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005975 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004689 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005497 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005446 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005254 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006497 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007168 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005446 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006052 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007168 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010974 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005475 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005289 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010974 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005289 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005025 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005446 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006052 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007168 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008868 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005583 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005975 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004689 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005497 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005446 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005254 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006497 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007168 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010974 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005289 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010974 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005475 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.004345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.3619 % / 0.6002 %
||T1||/||T2|| : 10.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669660 |
| 3 3 | 1 1 | 110 | | 0.669660 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407988 11.101910
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.953729445082331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8257 %
Double Excitation Contribution (+/-): 0.2548 % / 0.9196 %
||T1||/||T2|| : 9.1736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.806839 |
| 1 1 | 2 2 | 45 | | 0.311951 |
| 1 1 | 3 2 | 46 | | -0.318975 |
| 1 1 | 4 2 | 47 | | -0.331905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005259 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013730 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005963 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014793 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018813 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010702 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011112 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008810 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004865 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004994 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005914 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005785 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005752 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007005 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004830 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005993 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007276 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004645 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004416 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005080 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006262 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009124 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006627 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005496 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006636 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009862 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008033 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005619 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004768 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009323 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004980 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005568 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005114 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005965 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006992 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010176 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005084 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009412 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018922 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006315 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004714 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009016 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008007 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007292 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008084 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016516 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018468 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010467 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007307 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008301 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004629 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004845 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004940 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006219 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006042 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009277 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007481 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009412 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018922 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006315 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004714 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009016 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008007 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007292 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008084 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016516 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018468 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010467 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007307 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008301 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004629 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004845 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004940 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006219 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006042 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009277 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007481 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005020 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008849 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005577 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005948 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004670 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005478 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005433 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005236 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006489 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007156 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004420 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005433 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006042 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007156 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010918 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005456 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005286 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010918 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005286 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005020 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005433 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006042 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007156 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008849 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005577 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005948 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004670 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005478 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005433 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005236 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006489 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007156 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004420 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010918 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005286 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010918 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005456 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004335
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.476616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122460388 8.4966469285
2 0.4255580596 11.5800238622
3 0.4744235418 12.9097212752
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.049471103139467
@@ 2 2 -459.936159082338008
@@ 2 3 -459.887293600054704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.898984 |
| 1 2 | 2 1 | 48 | | 0.211920 |
| 1 2 | 4 1 | 50 | | -0.244467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056514 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046388 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048866 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046384 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067806 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.284773 |
| 1 2 | 2 1 | 48 | | -0.551105 |
| 1 2 | 3 1 | 49 | | 0.727353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761472 |
| 1 2 | 3 1 | 49 | | 0.594436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054054 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.061515 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.065865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
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= 0.474424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312248 8.496691
2 0.425559 11.580059
3 0.474425 12.909748
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 -459.887292619896414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.898988 |
| 1 2 | 2 1 | 48 | | 0.211914 |
| 1 2 | 4 1 | 50 | | -0.244466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056514 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046388 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048866 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046384 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067806 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.284763 |
| 1 2 | 2 1 | 48 | | -0.551112 |
| 1 2 | 3 1 | 49 | | 0.727351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.761466 |
| 1 2 | 3 1 | 49 | | 0.594444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054054 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.061516 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.065865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
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= 0.425559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312317 8.498569
2 0.425617 11.581631
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.936100032908996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6751 %
Double Excitation Contribution : 5.3249 %
||T1||/||T2|| : 4.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.899144 |
| 1 2 | 2 1 | 48 | | 0.211842 |
| 1 2 | 4 1 | 50 | | -0.244414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056300 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046248 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048756 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046317 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067562 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0134 %
Double Excitation Contribution : 4.9866 %
||T1||/||T2|| : 4.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.284721 |
| 1 2 | 2 1 | 48 | | -0.551204 |
| 1 2 | 3 1 | 49 | | 0.727412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044661
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312468 8.502682
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312468 8.502678
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 -460.049249447745922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7164 %
Double Excitation Contribution : 5.2836 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.899440 |
| 1 2 | 2 1 | 48 | | 0.211737 |
| 1 2 | 4 1 | 50 | | -0.244366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.055819 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048502 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046183 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067072 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.051513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.468481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2923758978 7.9559528876
2 0.4027082676 10.9582493955
3 0.4667520987 12.7009706879
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.069341244133852
@@ 2 2 -459.959008874245342
@@ 2 3 -459.894965043214825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6195 %
Double Excitation Contribution (+/-): 0.2577 % / 1.1229 %
||T1||/||T2|| : 8.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.874924 |
| 1 2 | 2 1 | 48 | | 0.279854 |
| 1 2 | 3 1 | 49 | | -0.220966 |
| 1 2 | 4 1 | 50 | | -0.290399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024622 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032681 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7193 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0050 %
||T1||/||T2|| : 8.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.363898 |
| 1 2 | 2 1 | 48 | | -0.496832 |
| 1 2 | 3 1 | 49 | | 0.753477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006367 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011536 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013882 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009970 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005318 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011233 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005635 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007472 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006684 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012679 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005716 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007693 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006325 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014209 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011343 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007326 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004749 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004811 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018669 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008307 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008823 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005712 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005248 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007823 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020304 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009922 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007255 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008067 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007604 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004863 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010288 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006898 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015531 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006164 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007273 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009154 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004585 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005216 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005771 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005225 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004763 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006586 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004611 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006668 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005214 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006452 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006054 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006800 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006122 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005652 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008357 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005544 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012076 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007413 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004687 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006964 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004547 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005723 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005575 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019325 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006798 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008967 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015420 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019780 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006406 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008075 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007235 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008054 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006532 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010672 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004719 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013229 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012341 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005785 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005326 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017827 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007668 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012772 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006072 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005541 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007570 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008799 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005596 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005645 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009860 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005712 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004752 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006330 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004913 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007323 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004896 |
| 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004794 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005951 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005860 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008330 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014288 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006401 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006020 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009154 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007573 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004703 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007604 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004863 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010288 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006898 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015531 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005860 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008330 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007273 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007890 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004633 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009133 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005928 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004646 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004811 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005712 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006164 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007326 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007500 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004961 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1352 %
||T1||/||T2|| : 8.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.792744 |
| 1 2 | 3 1 | 49 | | 0.572605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024604 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027929 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 0.466752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292375 7.955926
2 0.402707 10.958216
3 0.466751 12.700931
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.894966517885052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6194 %
Double Excitation Contribution (+/-): 0.2577 % / 1.1229 %
||T1||/||T2|| : 8.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.874929 |
| 1 2 | 2 1 | 48 | | 0.279847 |
| 1 2 | 3 1 | 49 | | -0.220958 |
| 1 2 | 4 1 | 50 | | -0.290398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024623 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032681 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7193 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0050 %
||T1||/||T2|| : 8.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.363886 |
| 1 2 | 2 1 | 48 | | -0.496840 |
| 1 2 | 3 1 | 49 | | 0.753477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006367 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011536 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013882 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009969 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005318 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011233 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005635 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007472 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006685 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012679 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005716 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007693 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006325 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014208 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011343 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007326 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004749 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004811 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018669 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008307 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008823 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005712 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005248 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007823 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020304 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009922 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007255 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008067 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007604 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004863 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010288 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006898 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015531 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006164 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007273 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009154 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004585 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005216 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005771 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005225 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004763 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006586 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004611 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006668 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005214 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006452 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006054 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006800 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006122 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005652 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008357 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005544 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012076 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007413 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004687 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006964 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004547 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005722 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005575 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019324 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006798 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008967 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015419 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019779 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006406 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008075 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007234 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008054 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006532 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010672 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004719 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013229 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012341 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005786 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005326 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017827 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007668 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012772 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006072 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005541 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007570 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008799 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005596 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005645 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009860 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005712 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004752 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006330 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004913 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007324 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004896 |
| 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004794 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005951 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005860 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008330 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014289 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006401 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006021 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009154 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007573 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004703 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007604 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004863 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010288 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006898 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015531 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005860 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008330 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007273 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007890 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004633 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009132 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005928 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004646 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004811 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005712 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006164 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007326 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007500 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004961 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1352 %
||T1||/||T2|| : 8.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.792740 |
| 1 2 | 3 1 | 49 | | 0.572612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024604 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027928 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 0.402707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292446 7.957872
2 0.402761 10.959690
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.958955922960399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.2562 % / 1.1176 %
||T1||/||T2|| : 8.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.875028 |
| 1 2 | 2 1 | 48 | | 0.279785 |
| 1 2 | 3 1 | 49 | | -0.220871 |
| 1 2 | 4 1 | 50 | | -0.290342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024496 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032528 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7259 %
Double Excitation Contribution (+/-): 0.2739 % / 1.0003 %
||T1||/||T2|| : 8.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.363822 |
| 1 2 | 2 1 | 48 | | -0.496906 |
| 1 2 | 3 1 | 49 | | 0.753507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006347 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005326 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004728 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011443 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013809 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009923 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005309 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011211 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005620 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007463 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006644 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012612 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005686 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007657 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006318 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014176 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011329 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007315 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004748 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004808 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018609 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008291 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008817 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005709 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005246 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007784 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020219 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009881 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007230 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008045 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007588 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004858 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010276 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006889 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015511 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006158 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007260 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009125 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004580 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005212 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005753 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005216 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004754 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006574 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004603 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006658 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005202 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006445 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006041 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006788 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006110 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005639 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008349 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005537 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012059 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007395 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004686 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006962 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004536 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005709 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005566 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019207 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006763 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008956 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015293 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019644 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006365 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008026 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007220 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008041 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006495 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010619 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004700 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013177 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012305 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005779 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005320 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017727 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007631 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012709 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006050 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005515 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007549 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008784 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005590 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005639 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009849 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005709 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004744 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006313 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004888 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007309 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004890 |
| 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004791 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005940 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005858 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008327 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014235 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006374 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006018 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009125 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007551 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004697 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007588 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004858 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010276 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006889 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015511 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005858 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008327 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007260 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007870 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004610 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009108 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005909 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004641 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004808 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005709 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006158 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007315 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007479 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004955 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.004515
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292564 7.961071
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292564 7.961072
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 -460.069153109982494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6369 %
Double Excitation Contribution (+/-): 0.2538 % / 1.1093 %
||T1||/||T2|| : 8.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.875167 |
| 1 2 | 2 1 | 48 | | 0.279706 |
| 1 2 | 3 1 | 49 | | -0.220731 |
| 1 2 | 4 1 | 50 | | -0.290281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024296 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032295 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.476616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122460388 8.4966469285
2 0.4255580596 11.5800238622
3 0.4744235418 12.9097212752
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.049471103139581
@@ 3 2 -459.936159082338065
@@ 3 3 -459.887293600054761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.898984 |
| 1 3 | 2 1 | 59 | | 0.211920 |
| 1 3 | 4 1 | 61 | | -0.244467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046384 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052300 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067806 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056514 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046388 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.284773 |
| 1 3 | 2 1 | 59 | | -0.551105 |
| 1 3 | 3 1 | 60 | | 0.727353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761472 |
| 1 3 | 3 1 | 60 | | 0.594436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054054 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.065865 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.061515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
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= 0.474424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312248 8.496691
2 0.425559 11.580059
3 0.474425 12.909748
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 -459.887292619896471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6553 %
Double Excitation Contribution : 5.3447 %
||T1||/||T2|| : 4.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.898988 |
| 1 3 | 2 1 | 59 | | 0.211914 |
| 1 3 | 4 1 | 61 | | -0.244466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046384 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052301 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067806 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056514 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046388 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.284763 |
| 1 3 | 2 1 | 59 | | -0.551112 |
| 1 3 | 3 1 | 60 | | 0.727351 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0444 %
Double Excitation Contribution : 4.9556 %
||T1||/||T2|| : 4.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.761466 |
| 1 3 | 3 1 | 60 | | 0.594444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054054 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.065865 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.061516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
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= 0.425559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312317 8.498569
2 0.425617 11.581631
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.936100032909053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6751 %
Double Excitation Contribution : 5.3249 %
||T1||/||T2|| : 4.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.899144 |
| 1 3 | 2 1 | 59 | | 0.211842 |
| 1 3 | 4 1 | 61 | | -0.244414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046317 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052041 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067562 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056300 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046248 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0134 %
Double Excitation Contribution : 4.9866 %
||T1||/||T2|| : 4.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.284721 |
| 1 3 | 2 1 | 59 | | -0.551204 |
| 1 3 | 3 1 | 60 | | 0.727412 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044661
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312468 8.502682
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312468 8.502678
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 -460.049249447745979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7164 %
Double Excitation Contribution : 5.2836 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.899440 |
| 1 3 | 2 1 | 59 | | 0.211737 |
| 1 3 | 4 1 | 61 | | -0.244366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046183 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.051513 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067072 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.055819 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.468481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2923758978 7.9559528876
2 0.4027082676 10.9582493955
3 0.4667520987 12.7009706879
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.069341244133909
@@ 3 2 -459.959008874245399
@@ 3 3 -459.894965043214825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6195 %
Double Excitation Contribution (+/-): 0.2577 % / 1.1229 %
||T1||/||T2|| : 8.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.874924 |
| 1 3 | 2 1 | 59 | | 0.279854 |
| 1 3 | 3 1 | 60 | | -0.220966 |
| 1 3 | 4 1 | 61 | | -0.290399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024338 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032681 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7193 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0050 %
||T1||/||T2|| : 8.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.363898 |
| 1 3 | 2 1 | 59 | | -0.496832 |
| 1 3 | 3 1 | 60 | | 0.753477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007273 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005860 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008330 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004547 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005723 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005575 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019780 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008075 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008054 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019325 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006798 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008967 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004719 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013229 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012341 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005785 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005326 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012679 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007693 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006325 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017827 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007668 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012772 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006072 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005541 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007570 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008799 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005596 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008823 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005712 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005248 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004752 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004913 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007323 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004896 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006800 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006367 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011233 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007604 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004863 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010288 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006898 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015531 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006164 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006122 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005652 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008357 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005544 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012076 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007413 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004687 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006964 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007604 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004863 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010288 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006898 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015531 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007573 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004703 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011536 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013882 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009970 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005318 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005635 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007472 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006532 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010672 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014288 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006401 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006020 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014209 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011343 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007326 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004749 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004811 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020304 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009860 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005712 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018669 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008307 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009922 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007255 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008067 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007273 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006330 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004585 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005216 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005225 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004763 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006586 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004611 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006668 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005214 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006452 |
| 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004794 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005951 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005860 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008330 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006164 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004811 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005712 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007326 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009154 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007235 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005645 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005712 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007500 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007890 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006406 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005716 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006054 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004961 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015420 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006684 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007823 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004633 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009154 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009133 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005771 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005928 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1352 %
||T1||/||T2|| : 8.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.792744 |
| 1 3 | 3 1 | 60 | | 0.572605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027929 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034704 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 0.466752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292375 7.955926
2 0.402707 10.958216
3 0.466751 12.700931
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.894966517885166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6194 %
Double Excitation Contribution (+/-): 0.2577 % / 1.1229 %
||T1||/||T2|| : 8.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.874929 |
| 1 3 | 2 1 | 59 | | 0.279847 |
| 1 3 | 3 1 | 60 | | -0.220958 |
| 1 3 | 4 1 | 61 | | -0.290398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024338 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032681 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7193 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0050 %
||T1||/||T2|| : 8.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.363886 |
| 1 3 | 2 1 | 59 | | -0.496840 |
| 1 3 | 3 1 | 60 | | 0.753477 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007273 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005860 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008330 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004547 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005722 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005575 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019779 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008075 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008054 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019324 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006798 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008967 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004719 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013229 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012341 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005786 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005326 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012679 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007693 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006325 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017827 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007668 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012772 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006072 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005541 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007570 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008799 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005596 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008823 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005712 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005248 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004752 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004913 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007324 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004896 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006800 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006367 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011233 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007604 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004863 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010288 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006898 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015531 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006164 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006122 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005652 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008357 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005544 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012076 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007413 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004687 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006964 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007604 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004863 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010288 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006898 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015531 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007573 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004703 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011536 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013882 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009969 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005318 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005635 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007472 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006532 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010672 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014289 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006401 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006021 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014208 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011343 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007326 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004749 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004811 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020304 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009860 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005712 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018669 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008307 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009922 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007255 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008067 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007273 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006330 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004585 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005216 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005225 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004763 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006586 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004611 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006668 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005214 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006452 |
| 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004794 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005951 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005860 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008330 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006164 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004811 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005712 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007326 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009154 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007234 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005645 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005712 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007500 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007890 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006406 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005716 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006054 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004961 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015419 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006685 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007823 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004633 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009154 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009132 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005771 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005928 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.004527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5560 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1352 %
||T1||/||T2|| : 8.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.792740 |
| 1 3 | 3 1 | 60 | | 0.572612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027928 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034704 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024033
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= 0.402707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292446 7.957872
2 0.402761 10.959690
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.958955922960456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.2562 % / 1.1176 %
||T1||/||T2|| : 8.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.875028 |
| 1 3 | 2 1 | 59 | | 0.279785 |
| 1 3 | 3 1 | 60 | | -0.220871 |
| 1 3 | 4 1 | 61 | | -0.290342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024192 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032528 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7259 %
Double Excitation Contribution (+/-): 0.2739 % / 1.0003 %
||T1||/||T2|| : 8.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.363822 |
| 1 3 | 2 1 | 59 | | -0.496906 |
| 1 3 | 3 1 | 60 | | 0.753507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005326 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004728 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007260 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005858 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008327 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004536 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005709 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005566 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019644 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008026 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008041 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019207 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006763 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008956 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004700 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013177 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012305 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005779 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005320 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012612 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007657 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006318 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017727 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007631 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012709 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006050 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005515 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007549 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008784 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005590 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008817 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005709 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005246 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004744 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004888 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007309 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004890 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006788 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006347 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011211 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007588 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004858 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010276 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006889 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015511 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006158 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006110 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005639 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008349 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005537 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012059 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007395 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004686 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006962 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007588 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004858 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010276 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006889 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015511 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007551 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004697 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011443 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013809 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009923 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005309 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005620 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007463 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006495 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010619 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014235 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006374 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006018 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014176 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011329 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007315 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004748 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004808 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020219 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009849 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005709 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018609 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008291 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009881 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007230 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008045 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007260 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006313 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004580 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005212 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005216 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004754 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006574 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004603 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006658 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005202 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006445 |
| 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004791 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005940 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005858 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008327 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006158 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004808 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005709 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007315 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009125 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007220 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005639 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005709 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007479 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007870 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006365 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005686 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006041 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004955 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015293 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006644 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007784 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004610 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009125 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009108 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005753 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005909 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.004515
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292564 7.961071
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292564 7.961072
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 -460.069153109982551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6369 %
Double Excitation Contribution (+/-): 0.2538 % / 1.1093 %
||T1||/||T2|| : 8.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.875167 |
| 1 3 | 2 1 | 59 | | 0.279706 |
| 1 3 | 3 1 | 60 | | -0.220731 |
| 1 3 | 4 1 | 61 | | -0.290281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023969 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032295 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023351
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.549748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5099176776 13.8755658394
2 0.5131109391 13.9624589061
3 0.5487361389 14.9318699058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.851799464335954
@@ 4 2 -459.848606202793690
@@ 4 3 -459.812981002979370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681931 |
| 3 2 | 1 1 | 23 | | 0.681931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055471 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063703 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055471 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3016 %
Double Excitation Contribution : 4.6984 %
||T1||/||T2|| : 4.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.679416 |
| 3 2 | 1 1 | 23 | | 0.679416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052691 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052691 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052691 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4830 %
Double Excitation Contribution : 4.5170 %
||T1||/||T2|| : 4.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.676747 |
| 3 2 | 2 1 | 24 | | -0.676747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010533 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011358 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010533 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011358 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012120 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014985 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009987 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.012369 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035755 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012576 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017237 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010276 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014553 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020205 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035755 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017237 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014553 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020205 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035755 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014553 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017237 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020205 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012120 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014985 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010276 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009987 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.012369 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035755 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014553 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012576 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017237 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020205 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015189 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.012226 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011705 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016599 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015189 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.012226 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011705 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015189 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.012226 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011705 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016599 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016599 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015189 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.012226 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011705 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016599 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022682 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012696 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.009789 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.013751 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014679 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012419 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021575 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010808 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012223 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016009 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.009647 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013001 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015493 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017056 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009426 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010050 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017969 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008696 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022682 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012696 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010693 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012713 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009239 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016004 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.015654 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010693 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009362 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.010121 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012713 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017969 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010693 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012713 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.009789 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014231 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016306 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022682 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012696 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.038550 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010808 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013448 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016614 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017969 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008522 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017969 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012648 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016004 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014231 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009362 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.010121 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012713 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012648 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.009789 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009239 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016306 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022682 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012696 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021575 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010808 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012223 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017969 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017056 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010050 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017969 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.009789 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.013751 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014679 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.015654 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010693 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.038550 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010808 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013448 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016614 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017969 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012419 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016009 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.009647 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013001 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015493 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008522 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009426 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017969 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.008501
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= 0.548736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509918 13.875585
2 0.513111 13.962473
3 0.548737 14.931889
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 -459.812980298054811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681931 |
| 3 2 | 1 1 | 23 | | 0.681931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055471 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063703 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055471 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3016 %
Double Excitation Contribution : 4.6984 %
||T1||/||T2|| : 4.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.679416 |
| 3 2 | 1 1 | 23 | | 0.679416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052691 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052691 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052691 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4830 %
Double Excitation Contribution : 4.5170 %
||T1||/||T2|| : 4.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.676748 |
| 3 2 | 2 1 | 24 | | -0.676748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010533 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011358 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010533 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011358 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012120 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014985 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009987 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.012369 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035755 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012576 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017237 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010276 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014553 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020205 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035755 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017237 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014553 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020205 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035755 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014553 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017237 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020205 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012120 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014985 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010276 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009987 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.012369 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035755 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014553 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012576 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017237 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020205 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015188 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.012226 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011705 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016599 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015188 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.012226 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011705 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015188 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.012226 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011705 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016599 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016599 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015188 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.012226 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011705 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016599 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022682 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012696 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.009789 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.013751 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014679 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012419 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021575 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010808 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012223 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016009 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.009647 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013001 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015493 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017056 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009426 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010050 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017969 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008696 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022682 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012696 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010693 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012713 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009239 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016004 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.015654 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010693 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009362 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.010121 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012713 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017969 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010693 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012713 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.009789 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014231 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016306 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022682 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012696 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.038550 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010808 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013448 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016614 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017969 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008522 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017969 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012648 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016004 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014231 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009362 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.010121 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012713 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012648 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.009789 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009239 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016306 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022682 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012696 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021575 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010808 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012223 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017969 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017056 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010050 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017969 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.009789 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.013751 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014679 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.015654 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010693 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.038550 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010808 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013448 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016614 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017969 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012419 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016009 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.009647 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013001 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015493 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008522 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009426 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017969 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.008501
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= 0.513111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509963 13.876787
2 0.513150 13.963515
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 -459.848567386246032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1311 %
Double Excitation Contribution : 4.8689 %
||T1||/||T2|| : 4.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681974 |
| 3 2 | 1 1 | 23 | | 0.681974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055358 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063609 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055358 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3131 %
Double Excitation Contribution : 4.6869 %
||T1||/||T2|| : 4.5095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.679458 |
| 3 2 | 1 1 | 23 | | 0.679458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052584 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052584 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052584 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043299
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509963 13.876808
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.851753820315366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution : 4.8676 %
||T1||/||T2|| : 4.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681978 |
| 3 2 | 1 1 | 23 | | 0.681978 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055344 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063598 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055344 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.527151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4982197390 13.5572487390
2 0.5141198578 13.9899129808
3 0.5267636127 14.3339670532
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.863497402889038
@@ 4 2 -459.847597284084827
@@ 4 3 -459.834953529186464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2370 % / 0.9927 %
||T1||/||T2|| : 8.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684681 |
| 3 2 | 1 1 | 23 | | 0.684681 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5360 %
Double Excitation Contribution (+/-): 0.2565 % / 1.2075 %
||T1||/||T2|| : 8.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691450 |
| 3 2 | 1 1 | 23 | | -0.691450 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031031 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9272 %
Double Excitation Contribution (+/-): 0.1872 % / 0.8856 %
||T1||/||T2|| : 9.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.678765 |
| 3 2 | 2 1 | 24 | | 0.678765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005676 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005731 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005676 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005731 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005086 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004320 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009415 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006157 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004848 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.006356 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005621 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017917 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008738 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006844 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009568 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005621 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017917 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006844 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008738 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009568 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005086 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004320 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009415 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004848 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.006356 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006157 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005592 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005068 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008976 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006655 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006733 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008976 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006655 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006733 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008691 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004187 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006690 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008691 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004254 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004345 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004187 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005068 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005592 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005040 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007611 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006379 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004204 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007482 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007186 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004346 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010911 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004800 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004522 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006163 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007849 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004766 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004559 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006235 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007554 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005945 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004498 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005006 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005010 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004499 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006706 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008094 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007495 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007515 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005540 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004630 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004865 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006394 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009152 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005588 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007252 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008145 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006931 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011784 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006341 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018520 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004145 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004694 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007495 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006107 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004255 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004293 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008094 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007252 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004630 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004865 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006394 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004293 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005040 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008145 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006931 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011784 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006341 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006706 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010911 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004800 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006163 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009152 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004522 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005945 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005010 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005588 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007611 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006379 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004204 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007482 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007186 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007495 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007515 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005541 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018520 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004145 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004694 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007495 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006107 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004346 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007849 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004766 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004559 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006235 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007554 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004255 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004498 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005006 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.004143
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= 0.526764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498220 13.557244
2 0.514120 13.989907
3 0.526764 14.333966
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 -459.834953568480557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2370 % / 0.9927 %
||T1||/||T2|| : 8.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684681 |
| 3 2 | 1 1 | 23 | | 0.684681 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5360 %
Double Excitation Contribution (+/-): 0.2565 % / 1.2075 %
||T1||/||T2|| : 8.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691450 |
| 3 2 | 1 1 | 23 | | -0.691450 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031031 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9272 %
Double Excitation Contribution (+/-): 0.1872 % / 0.8856 %
||T1||/||T2|| : 9.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.678765 |
| 3 2 | 2 1 | 24 | | 0.678765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005676 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005731 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005676 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005731 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005086 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004320 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009415 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006157 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004848 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.006356 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005621 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017917 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008738 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006844 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009568 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005621 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017917 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006844 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008738 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009568 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005086 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004320 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009415 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004848 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.006356 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006157 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005592 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005068 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008976 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006655 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006733 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008976 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006655 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006733 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008691 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004187 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006690 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008691 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004254 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004345 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004187 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005068 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005592 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005040 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007611 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006379 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004204 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007482 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007186 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004346 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010911 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004800 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004522 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006163 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007849 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004766 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004559 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006235 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007554 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005945 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004498 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005006 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005010 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004499 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006706 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008094 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007495 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007515 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005541 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004630 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004865 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006394 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009152 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005588 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007252 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008145 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006931 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011784 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006341 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018520 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004145 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004694 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007495 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006107 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004255 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004293 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008094 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007252 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004630 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004865 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006394 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004293 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005040 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008145 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006931 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011784 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006341 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006706 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010911 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004800 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006163 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009152 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004522 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005945 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005010 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005588 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007611 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006379 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004204 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007482 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007186 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007495 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007515 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005541 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018520 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004145 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004694 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007495 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006107 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004346 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007849 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004766 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004559 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006235 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007554 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004255 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004498 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005006 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.004143
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= 0.514120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498214 13.557085
2 0.514134 13.990305
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.847582864662513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.2370 % / 0.9927 %
||T1||/||T2|| : 8.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684681 |
| 3 2 | 1 1 | 23 | | 0.684681 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.2562 % / 1.2063 %
||T1||/||T2|| : 8.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691460 |
| 3 2 | 1 1 | 23 | | -0.691460 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031010 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024187
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.498214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498245 13.557941
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.863471961152470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2365 % / 0.9908 %
||T1||/||T2|| : 8.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684691 |
| 3 2 | 1 1 | 23 | | 0.684691 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025177 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1098112090
Total MP2 energy: -460.3335984448
Total CC2 energy: -460.3342167864
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4807019 | 13.08056 | 105501.864 | 96.81 |
| ^1A1 | 2 | 0.5150311 | 14.01471 | 113036.264 | 97.49 |
| ^1A1 | 3 | 0.5590313 | 15.21201 | 122693.181 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4121617 | 11.21549 | 90459.039 | 99.28 |
| ^3A1 | 2 | 0.4813667 | 13.09865 | 105647.769 | 99.36 |
| ^3A1 | 3 | 0.5018935 | 13.65722 | 110152.886 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3172202 | 8.63200 | 69621.777 | 96.73 |
| ^1B1 | 2 | 0.4305101 | 11.71478 | 94486.040 | 96.86 |
| ^1B1 | 3 | 0.4789225 | 13.03214 | 105111.330 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2958862 | 8.05147 | 64939.514 | 99.10 |
| ^3B1 | 2 | 0.4059709 | 11.04703 | 89100.312 | 99.14 |
| ^3B1 | 3 | 0.4703275 | 12.79826 | 103224.958 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3172202 | 8.63200 | 69621.777 | 96.73 |
| ^1B2 | 2 | 0.4305101 | 11.71478 | 94486.040 | 96.86 |
| ^1B2 | 3 | 0.4789225 | 13.03214 | 105111.330 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2958862 | 8.05147 | 64939.514 | 99.10 |
| ^3B2 | 2 | 0.4059709 | 11.04703 | 89100.312 | 99.14 |
| ^3B2 | 3 | 0.4703275 | 12.79826 | 103224.958 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5150311 | 14.01471 | 113036.265 | 96.99 |
| ^1A2 | 2 | 0.5183017 | 14.10371 | 113754.064 | 97.14 |
| ^1A2 | 3 | 0.5556057 | 15.11880 | 121941.346 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5018935 | 13.65722 | 110152.886 | 99.19 |
| ^3A2 | 2 | 0.5194818 | 14.13582 | 114013.070 | 99.07 |
| ^3A2 | 3 | 0.5310682 | 14.45110 | 116555.997 | 99.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8535149188
2 ^1A1 -459.8191856686
3 ^1A1 -459.7751855169
1 ^3A1 -459.9220550722
2 ^3A1 -459.8528501259
3 ^3A1 -459.8323233032
1 ^1B1 -460.0169966264
2 ^1B1 -459.9037067068
3 ^1B1 -459.8552943253
1 ^3B1 -460.0383305877
2 ^3B1 -459.9282458917
3 ^3B1 -459.8638892668
1 ^1B2 -460.0169966264
2 ^1B2 -459.9037067068
3 ^1B2 -459.8552943253
1 ^3B2 -460.0383305877
2 ^3B2 -459.9282458917
3 ^3B2 -459.8638892668
1 ^1A2 -459.8191856643
2 ^1A2 -459.8159151276
3 ^1A2 -459.7786111283
1 ^3A2 -459.8323233048
2 ^3A2 -459.8147350132
3 ^3A2 -459.8031485851
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.3342167864
Total CCSD energy: -460.3519886602
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4770301 | 12.98065 | 104696.000 | 95.50 |
| ^1A1 | 2 | 0.5116898 | 13.92379 | 112302.919 | 96.52 |
| ^1A1 | 3 | 0.5541926 | 15.08035 | 121631.212 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4084633 | 11.11485 | 89647.330 | 99.01 |
| ^3A1 | 2 | 0.4797866 | 13.05566 | 105300.989 | 99.19 |
| ^3A1 | 3 | 0.4995347 | 13.59303 | 109635.194 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3147847 | 8.56573 | 69087.257 | 95.56 |
| ^1B1 | 2 | 0.4274563 | 11.63168 | 93815.810 | 95.78 |
| ^1B1 | 3 | 0.4766155 | 12.96937 | 104605.018 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2939793 | 7.99958 | 64521.007 | 98.86 |
| ^3B1 | 2 | 0.4038236 | 10.98860 | 88629.032 | 98.94 |
| ^3B1 | 3 | 0.4684807 | 12.74801 | 102819.637 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3147847 | 8.56573 | 69087.257 | 95.56 |
| ^1B2 | 2 | 0.4274563 | 11.63168 | 93815.810 | 95.78 |
| ^1B2 | 3 | 0.4766155 | 12.96937 | 104605.018 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2939793 | 7.99958 | 64521.007 | 98.86 |
| ^3B2 | 2 | 0.4038236 | 10.98860 | 88629.032 | 98.94 |
| ^3B2 | 3 | 0.4684807 | 12.74801 | 102819.637 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5116897 | 13.92379 | 112302.918 | 95.88 |
| ^1A2 | 2 | 0.5148822 | 14.01066 | 113003.576 | 96.09 |
| ^1A2 | 3 | 0.5497485 | 14.95942 | 120655.841 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4995328 | 13.59298 | 109634.767 | 98.98 |
| ^3A2 | 2 | 0.5155057 | 14.02762 | 113140.423 | 98.78 |
| ^3A2 | 3 | 0.5271512 | 14.34451 | 115696.320 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8749585800
2 ^1A1 -459.8402989087
3 ^1A1 -459.7977960741
1 ^3A1 -459.9435253659
2 ^3A1 -459.8722020470
3 ^3A1 -459.8524539580
1 ^1B1 -460.0372039548
2 ^1B1 -459.9245323718
3 ^1B1 -459.8753731253
1 ^3B1 -460.0580093173
2 ^3B1 -459.9481650753
3 ^3B1 -459.8835079172
1 ^1B2 -460.0372039548
2 ^1B2 -459.9245323718
3 ^1B2 -459.8753731253
1 ^3B2 -460.0580093173
2 ^3B2 -459.9481650753
3 ^3B2 -459.8835079172
1 ^1A2 -459.8402989134
2 ^1A2 -459.8371064800
3 ^1A2 -459.8022401927
1 ^3A2 -459.8524559005
2 ^3A2 -459.8364829580
3 ^3A2 -459.8248374353
Total SCF energy: -460.1098112090
Total RSTAR energy: -460.3519886602
Total CC3 energy: -460.3617171419
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4749040 | 12.92279 | 104229.370 | 94.55 |
| ^1A1 | 2 | 0.5099649 | 13.87685 | 111924.347 | 95.91 |
| ^1A1 | 3 | 0.5532134 | 15.05370 | 121416.312 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4079877 | 11.10191 | 89542.949 | 98.83 |
| ^3A1 | 2 | 0.4791761 | 13.03904 | 105166.988 | 99.04 |
| ^3A1 | 3 | 0.4982432 | 13.55789 | 109351.735 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3124677 | 8.50268 | 68578.731 | 94.72 |
| ^1B1 | 2 | 0.4256171 | 11.58163 | 93412.157 | 95.01 |
| ^1B1 | 3 | 0.4744245 | 12.90975 | 104124.146 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2925640 | 7.96107 | 64210.382 | 98.64 |
| ^3B1 | 2 | 0.4027612 | 10.95969 | 88395.869 | 98.73 |
| ^3B1 | 3 | 0.4667506 | 12.70093 | 102439.920 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3124677 | 8.50268 | 68578.731 | 94.72 |
| ^1B2 | 2 | 0.4256171 | 11.58163 | 93412.157 | 95.01 |
| ^1B2 | 3 | 0.4744245 | 12.90975 | 104124.146 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2925640 | 7.96107 | 64210.382 | 98.64 |
| ^3B2 | 2 | 0.4027612 | 10.95969 | 88395.869 | 98.73 |
| ^3B2 | 3 | 0.4667506 | 12.70093 | 102439.920 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5099633 | 13.87681 | 111924.011 | 95.13 |
| ^1A2 | 2 | 0.5131498 | 13.96352 | 112623.352 | 95.31 |
| ^1A2 | 3 | 0.5487368 | 14.93189 | 120433.815 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4982452 | 13.55794 | 109352.176 | 98.77 |
| ^3A2 | 2 | 0.5141343 | 13.99031 | 112839.430 | 98.54 |
| ^3A2 | 3 | 0.5267636 | 14.33397 | 115611.240 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8868131867
2 ^1A1 -459.8517522882
3 ^1A1 -459.8085037156
1 ^3A1 -459.9537294451
2 ^3A1 -459.8825410848
3 ^3A1 -459.8634739710
1 ^1B1 -460.0492494477
2 ^1B1 -459.9361000329
3 ^1B1 -459.8872926199
1 ^3B1 -460.0691531100
2 ^3B1 -459.9589559230
3 ^3B1 -459.8949665179
1 ^1B2 -460.0492494477
2 ^1B2 -459.9361000329
3 ^1B2 -459.8872926199
1 ^3B2 -460.0691531100
2 ^3B2 -459.9589559230
3 ^3B2 -459.8949665179
1 ^1A2 -459.8517538203
2 ^1A2 -459.8485673862
3 ^1A2 -459.8129802981
1 ^3A2 -459.8634719612
2 ^3A2 -459.8475828647
3 ^3A2 -459.8349535685
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8064.287 2466.194
Date and time (Linux) : Wed Jan 22 19:19:26 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 14 minutes 28 seconds
Total wall time used in DALTON: 41 minutes 7 seconds
Date and time (Linux) : Wed Jan 22 19:19:26 2020
Host name : nazare086.cluster
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