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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-18.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:10:04 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 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 -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 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 -0.89236951 -2.26817690 -7.56582375
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 2.06 seconds
Total CPU time used in HERMIT: 2.41 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
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:10:04 2020
Host name : nazare092.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.85 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -459.800680782 2.09D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002037
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.980556493 4.50D-01 -1.80D-01 5 2 2 0
Virial theorem: -V/T = 1.996705
@ MULPOP H 0.23; Cl -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.991287032 1.12D-01 -1.07D-02 5 2 2 0
Virial theorem: -V/T = 1.998147
@ MULPOP H 0.26; Cl -0.26;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.992387439 2.66D-02 -1.10D-03 5 2 2 0
Virial theorem: -V/T = 1.997829
@ MULPOP H 0.27; Cl -0.27;
-----------------------------------------------------------------------------
@ 5 -459.992477250 3.53D-03 -8.98D-05 5 2 2 0
Virial theorem: -V/T = 1.997851
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 6 -459.992478949 4.63D-04 -1.70D-06 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 7 -459.992478975 4.48D-05 -2.63D-08 5 2 2 0
Virial theorem: -V/T = 1.997853
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 8 -459.992478976 1.28D-05 -2.66D-10 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 9 -459.992478976 4.34D-06 -2.52D-11 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 10 -459.992478976 7.64D-07 -2.90D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.992478975631 7.64D-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 -104.82285394 -10.56400414 -8.03399231 -1.20557050 -0.68810278
0.12277803 0.24104552 0.28668755 0.47733642 0.51090955
0.73977285 0.93434169 1.01964116 1.16809724 1.46654292
1.52292826 1.64177549 1.69156557 2.13891595 2.29253391
2.45723409 2.53636637 2.88801535 3.28282629 3.93105831
2 B1 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
8.24612315 8.85337696
3 B2 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
8.24612315 8.85337696
4 A2 0.51090955 1.46654292 1.52292826 2.53636637 3.93105831
4.00385102 4.23505565 4.42082473 7.70924322 8.29268924
8.71764218
E(LUMO) : 0.12277803 au (symmetry 1)
- E(HOMO) : -0.48587927 au (symmetry 3)
------------------------------------------
gap : 0.60865730 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.438 0.415
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.992478975631
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.436923420076
@ Final gradient norm: 0.000000763973
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.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 -0.0001 -0.0047 -0.0152 0.7560 -0.7685 0.0983 -0.0922
2 H :s 0.0006 0.0013 0.0056 -0.0612 0.0615 0.3433 0.4462
3 H :s 0.0003 0.0032 0.0144 -0.3164 0.3042 0.9699 -2.8308
4 H :s 0.0000 0.0019 0.0041 -0.2165 0.2093 3.6513 -0.2409
5 H :pz -0.0002 -0.0009 0.0002 0.0173 -0.0138 0.0516 -0.0794
6 H :pz 0.0010 0.0015 -0.0024 -0.0079 0.0128 -0.1047 0.4461
7 H :pz 0.0001 0.0003 0.0018 0.0014 0.0369 0.7884 -0.4595
10 H :dzz 0.0000 -0.0002 -0.0004 0.0036 -0.0027 0.0115 0.0061
11 H :dxx 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
12 H :dyy 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
13 H :dzz 0.0001 0.0002 -0.0004 0.0006 0.0065 0.1378 0.1577
14 H :fxxz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
15 H :fyyz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
16 H :fzzz -0.0001 -0.0002 0.0002 0.0026 -0.0019 0.0288 -0.0240
17 Cl :s 1.0001 -0.0002 -0.0000 -0.0001 0.0003 -0.0011 -0.0036
18 Cl :s 0.0019 -1.0061 0.0033 -0.0115 0.0094 -0.0278 -0.0559
19 Cl :s 0.0050 -0.0202 -0.0062 0.8679 0.4030 -0.3038 0.0156
20 Cl :s 0.0009 0.0092 -0.0009 0.0318 -0.0212 0.7593 0.7611
21 Cl :s -0.0033 -0.0171 -0.0022 -0.0587 -0.0576 -0.3941 0.4029
22 Cl :s -0.0012 0.0016 0.0034 -0.0900 0.2157 -6.1433 -1.6305
23 Cl :pz -0.0030 -0.0027 0.9889 0.0138 -0.0160 -0.1398 0.2855
24 Cl :pz -0.0100 -0.0218 -0.0336 -0.2334 0.8110 -0.3426 1.1701
25 Cl :pz 0.0061 0.0149 0.0204 -0.0062 0.0149 0.8817 -2.1225
26 Cl :pz 0.0058 0.0131 0.0320 0.0598 -0.0096 -0.5732 5.0263
27 Cl :pz 0.0023 0.0052 0.0069 0.0489 -0.0907 1.6107 -2.5787
28 Cl :dxx -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
29 Cl :dyy -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
30 Cl :dzz -0.0005 0.0011 -0.0012 0.0272 -0.0428 0.0170 -0.0228
31 Cl :dxx 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
32 Cl :dyy 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
33 Cl :dzz -0.0001 0.0053 0.0038 -0.0287 0.0468 -0.0197 0.0510
34 Cl :dxx -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
35 Cl :dyy -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
36 Cl :dzz -0.0001 0.0012 -0.0016 0.0175 -0.0550 0.2315 0.7565
37 Cl :fxxz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
38 Cl :fyyz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0020 0.0125 -0.0095
40 Cl :fxxz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
41 Cl :fyyz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
42 Cl :fzzz -0.0001 -0.0002 -0.0014 -0.0041 0.0054 0.2129 -0.6809
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
44 Cl :g500 -0.0001 0.0012 0.0002 -0.0035 0.0068 0.0069 0.0298
45 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
47 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0056 -0.0086 0.0104 -0.0061
Orbital 8 9 10 11 12 13 14
1 H :s -0.1563 0.1887 -0.0000 -0.8422 -0.4678 -1.6790 -0.6004
2 H :s 0.6908 -0.5605 -0.0000 -0.1011 -2.8002 -4.2466 -3.5843
3 H :s 2.2091 -4.3442 -0.0000 7.1169 -17.2640 -3.7026 -25.5742
4 H :s -2.4823 -4.9662 0.0000 0.0641 1.1581 0.7046 -3.7538
5 H :pz -0.0270 -0.1080 -0.0000 -0.5290 0.3328 0.7743 0.2443
6 H :pz 0.3833 0.2515 -0.0000 1.6977 -2.3242 -4.1937 -2.1684
7 H :pz 1.2135 -2.2830 -0.0000 -0.6931 -5.7658 -0.6606 -10.4680
8 H :dxx 0.0049 -0.0013 -0.0021 -0.0090 -0.0050 -0.0169 -0.0041
9 H :dyy 0.0049 -0.0013 0.0021 -0.0090 -0.0050 -0.0169 -0.0041
10 H :dzz 0.0109 -0.0191 0.0000 -0.0245 -0.0346 -0.0477 -0.0502
11 H :dxx 0.0811 -0.0926 0.0058 -0.0866 -0.2397 -0.6395 -0.3133
12 H :dyy 0.0811 -0.0926 -0.0058 -0.0866 -0.2397 -0.6395 -0.3133
13 H :dzz 0.2261 -0.1864 0.0000 -0.3780 -0.6957 -0.8591 -1.0094
14 H :fxxz -0.0060 -0.0301 -0.0008 -0.1892 0.1154 0.2598 0.0919
15 H :fyyz -0.0060 -0.0301 0.0008 -0.1892 0.1154 0.2598 0.0919
16 H :fzzz 0.0010 -0.0512 -0.0000 -0.2193 0.1017 0.2848 0.0486
17 Cl :s 0.0124 0.0080 0.0000 -0.0052 -0.0244 0.0000 0.0213
18 Cl :s 0.2167 0.1352 0.0000 -0.0962 -0.4664 -0.0011 0.4212
19 Cl :s 0.4367 0.0514 0.0000 -0.3621 -1.7311 0.0814 1.6283
20 Cl :s -4.1569 -4.5192 -0.0000 3.3453 7.5151 -0.7486 -13.1811
21 Cl :s -2.2539 3.5085 0.0000 -4.2535 6.3371 6.7666 32.5190
22 Cl :s 16.1252 18.2121 0.0000 -6.0505 -15.6515 -0.7221 21.3914
23 Cl :pz 0.0012 0.4227 -0.0000 0.0381 -0.0436 -0.8244 0.0581
24 Cl :pz -0.2665 1.8812 -0.0000 0.3170 -0.5892 -2.5986 -0.2053
25 Cl :pz 0.0636 -2.7648 0.0000 -0.1304 -0.7711 6.8959 -1.8816
26 Cl :pz 2.2865 3.1520 -0.0000 0.6763 -9.7772 -24.1950 -12.6885
27 Cl :pz -1.1930 -3.9548 0.0000 1.6186 -0.4686 1.8547 -3.3701
28 Cl :dxx -0.0838 -0.1252 -0.0687 0.1126 0.2541 0.0285 -0.1872
29 Cl :dyy -0.0838 -0.1252 0.0687 0.1126 0.2541 0.0285 -0.1872
30 Cl :dzz -0.1925 -0.0271 0.0000 -0.0812 0.1688 -0.0657 -0.3276
31 Cl :dxx -0.5622 -0.6317 -0.0504 0.3603 0.8728 -0.2453 -2.0545
32 Cl :dyy -0.5622 -0.6317 0.0504 0.3603 0.8728 -0.2453 -2.0545
33 Cl :dzz -0.7067 -0.5145 -0.0000 0.9235 1.8554 0.7163 -0.6548
34 Cl :dxx -2.3733 -2.3894 -0.4882 1.2342 3.7233 -0.2518 -3.3646
35 Cl :dyy -2.3733 -2.3894 0.4882 1.2342 3.7233 -0.2518 -3.3646
36 Cl :dzz -3.0019 -1.0376 0.0000 -0.5970 7.1421 2.4813 1.5290
37 Cl :fxxz -0.0084 -0.0219 -0.0007 0.0281 -0.0026 0.0811 -0.0016
38 Cl :fyyz -0.0084 -0.0219 0.0007 0.0281 -0.0026 0.0811 -0.0016
39 Cl :fzzz 0.0201 -0.0267 -0.0000 -0.0206 -0.0767 0.0094 -0.1000
40 Cl :fxxz -0.1036 -0.6452 0.0114 0.0562 0.1460 2.5379 -0.0560
41 Cl :fyyz -0.1036 -0.6452 -0.0114 0.0562 0.1460 2.5379 -0.0560
42 Cl :fzzz -0.0012 -0.7824 0.0000 0.2799 -0.3933 1.9485 -0.6732
43 Cl :g500 -0.0254 -0.0305 0.0081 0.0258 0.0659 0.0040 -0.0610
44 Cl :g500 -0.0508 -0.0611 -0.0000 0.0517 0.1317 0.0079 -0.1220
45 Cl :g500 -0.0634 -0.0660 0.0057 0.0106 0.0876 -0.0296 -0.1928
46 Cl :g500 -0.0254 -0.0305 -0.0081 0.0258 0.0659 0.0040 -0.0610
47 Cl :g500 -0.0634 -0.0660 -0.0057 0.0106 0.0876 -0.0296 -0.1928
48 Cl :g500 -0.0485 -0.0270 0.0000 -0.0351 0.0712 0.0278 -0.0800
Orbital 15
11 H :dxx -0.0433
12 H :dyy 0.0433
28 Cl :dxx -0.4542
29 Cl :dyy 0.4542
31 Cl :dxx 0.7910
32 Cl :dyy -0.7910
34 Cl :dxx 0.5200
35 Cl :dyy -0.5200
40 Cl :fxxz 0.0272
41 Cl :fyyz -0.0272
43 Cl :g500 -0.1476
45 Cl :g500 -0.1451
46 Cl :g500 0.1476
47 Cl :g500 0.1451
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
2 H :px -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
3 H :px -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
4 H :dxz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
5 H :dxz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
6 H :fxxx 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
7 H :fxyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
8 H :fxzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
9 Cl :px 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
10 Cl :px -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
11 Cl :px 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
12 Cl :px 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
13 Cl :px 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
14 Cl :dxz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
15 Cl :dxz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
16 Cl :dxz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
17 Cl :fxxx -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
18 Cl :fxyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
19 Cl :fxzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
20 Cl :fxxx -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
21 Cl :fxyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
22 Cl :fxzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
Orbital 8 9 10 11 12
1 H :px -0.0000 0.3787 -1.9696 -1.1058 -1.5560
2 H :px 0.0000 -2.0479 7.5153 4.1943 7.4833
3 H :px -0.0000 -3.3782 -1.5984 -1.1701 3.0163
4 H :dxz -0.0000 0.0006 0.0225 0.0069 -0.0930
5 H :dxz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
6 H :fxxx 0.0012 0.1238 -0.7327 -0.4075 -0.5434
7 H :fxyy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
8 H :fxzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
9 Cl :px 0.0000 -0.2373 -0.3136 1.0152 1.4322
10 Cl :px 0.0000 -0.8932 -1.6746 4.5372 4.6633
11 Cl :px -0.0000 0.4009 4.2478 -10.9482 -5.9503
12 Cl :px -0.0000 3.4423 -11.7343 29.3689 2.0313
13 Cl :px -0.0000 0.5060 1.2612 -2.4641 -1.5751
14 Cl :dxz 0.0000 0.1963 0.4601 0.2840 0.4998
15 Cl :dxz -0.0000 -0.9432 -1.0511 -0.6683 1.1338
16 Cl :dxz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
17 Cl :fxxx 0.0216 -0.0111 0.0543 -0.1819 -0.0238
18 Cl :fxyy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
19 Cl :fxzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
20 Cl :fxxx -0.2169 -0.3889 1.7132 -3.9366 -0.6010
21 Cl :fxyy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
22 Cl :fxzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
23 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
24 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
25 Cl :g500 0.0000 -0.0688 0.1166 0.0701 0.3188
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
2 H :py -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
3 H :py -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
4 H :dyz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
5 H :dyz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
6 H :fxxy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
7 H :fyyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
8 H :fyzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
9 Cl :py 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
10 Cl :py -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
11 Cl :py 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
12 Cl :py 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
13 Cl :py 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
14 Cl :dyz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
15 Cl :dyz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
16 Cl :dyz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
17 Cl :fxxy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
18 Cl :fyyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
19 Cl :fyzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
20 Cl :fxxy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
21 Cl :fyyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
22 Cl :fyzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
Orbital 8 9 10 11 12
1 H :py -0.0000 0.3787 -1.9696 -1.1058 -1.5560
2 H :py 0.0000 -2.0479 7.5153 4.1943 7.4833
3 H :py -0.0000 -3.3782 -1.5984 -1.1701 3.0163
4 H :dyz -0.0000 0.0006 0.0225 0.0069 -0.0930
5 H :dyz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
6 H :fxxy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
7 H :fyyy 0.0012 0.1238 -0.7327 -0.4075 -0.5434
8 H :fyzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
9 Cl :py 0.0000 -0.2373 -0.3136 1.0152 1.4322
10 Cl :py 0.0000 -0.8932 -1.6746 4.5372 4.6633
11 Cl :py -0.0000 0.4009 4.2478 -10.9482 -5.9503
12 Cl :py -0.0000 3.4423 -11.7343 29.3689 2.0313
13 Cl :py -0.0000 0.5060 1.2612 -2.4641 -1.5751
14 Cl :dyz -0.0000 0.1963 0.4601 0.2840 0.4998
15 Cl :dyz 0.0000 -0.9432 -1.0511 -0.6683 1.1338
16 Cl :dyz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
17 Cl :fxxy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
18 Cl :fyyy 0.0216 -0.0111 0.0543 -0.1819 -0.0238
19 Cl :fyzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
20 Cl :fxxy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
21 Cl :fyyy -0.2169 -0.3889 1.7132 -3.9366 -0.6010
22 Cl :fyzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
23 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
24 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
25 Cl :g500 -0.0000 -0.0688 0.1166 0.0701 0.3188
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0043 0.0125 0.0148 0.1536 0.0000 -0.0083 -0.0626
2 H :dxy -0.0115 -0.0866 -0.0346 -1.5566 0.0000 0.0078 -0.0401
3 H :fxyz 0.0015 0.0019 0.0237 -0.0510 0.0000 -0.0164 -0.1122
4 Cl :dxy 0.1373 -0.9085 0.1024 0.1690 0.0000 -0.3714 0.0305
5 Cl :dxy 0.1008 1.5820 -0.1735 -0.2419 -0.0000 -2.4631 0.1043
6 Cl :dxy 0.9763 1.0400 -0.0746 0.3276 0.0000 -0.6104 0.0167
7 Cl :fxyz 0.0013 -0.0001 -0.0947 0.0232 0.0000 0.0412 1.2009
8 Cl :fxyz -0.0228 0.0544 1.0365 -0.9118 -0.0000 -0.0206 -0.7108
9 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 -0.2887 0.4422 -0.0180
10 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 0.2887 0.4422 -0.0180
11 Cl :g500 -0.0114 -0.2903 0.0165 0.0998 0.0000 0.3298 0.0265
Orbital 8 9 10
1 H :dxy 0.0348 -0.0337 -1.2733
2 H :dxy -1.0346 1.1165 0.7267
3 H :fxyz -0.1148 1.4815 -0.0194
4 Cl :dxy -0.0161 -0.3482 0.7681
5 Cl :dxy -0.4180 0.6546 -2.6996
6 Cl :dxy 0.1184 -0.0740 -0.1215
7 Cl :fxyz -0.0086 0.7458 -0.2198
8 Cl :fxyz -0.5870 0.4241 0.2558
9 Cl :g500 -0.0416 -0.0514 0.2618
10 Cl :g500 -0.0416 -0.0514 0.2618
11 Cl :g500 0.9315 -0.6934 0.3666
Total CPU time used in SIRIUS : 1.52 seconds
Total wall time used in SIRIUS : 0.43 seconds
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.3497333348665848
Iter. 1: Coupled cluster CC2 energy : -460.3497008752748343
Iter. 2: Coupled cluster CC2 energy : -460.3508253547442450
Iter. 3: Coupled cluster CC2 energy : -460.3508973238816111
Iter. 4: Coupled cluster CC2 energy : -460.3508530042560665
Iter. 5: Coupled cluster CC2 energy : -460.3508551933848025
Iter. 6: Coupled cluster CC2 energy : -460.3508563452642193
Iter. 7: Coupled cluster CC2 energy : -460.3508561776966985
Iter. 8: Coupled cluster CC2 energy : -460.3508561328208089
Iter. 9: Coupled cluster CC2 energy : -460.3508561393014702
CC2 energy converged to within 0.10D-07 is -460.350856139301
Final 2-norm of the CC vector function: 2.46556044D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total MP2 energy: -460.3497333349
Total CC2 energy: -460.3508561393
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5221109518 14.2073617097
2 0.5465207316 14.8715856066
3 0.5681503788 15.4601582467
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.828745187501511
@@ 1 2 -459.804335407691326
@@ 1 3 -459.782705760496754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6191 %
Double Excitation Contribution : 2.3809 %
||T1||/||T2|| : 6.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.695451 |
| 3 3 | 1 2 | 285 | | -0.695451 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047867 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3650 %
Double Excitation Contribution : 3.6350 %
||T1||/||T2|| : 5.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.923242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044753 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055170 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7645 %
Double Excitation Contribution : 3.2355 %
||T1||/||T2|| : 5.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.201540 |
| 1 1 | 2 5 | 174 | | -0.276382 |
| 2 2 | 1 2 | 239 | | 0.643296 |
| 3 3 | 1 2 | 285 | | 0.643296 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047543 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.073409 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035975
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889228334 13.3042670697
2 0.5066288957 13.7860735315
3 0.5101068476 13.8807134182
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.861933305862919
@@ 1 2 -459.844227243648334
@@ 1 3 -459.840749291700149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.2375 % / 0.3545 %
||T1||/||T2|| : 12.9590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668834 |
| 3 3 | 1 2 | 285 | | 0.668834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3961 %
Double Excitation Contribution (+/-): 0.1938 % / 0.4101 %
||T1||/||T2|| : 12.8289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.232301 |
| 1 1 | 3 5 | 175 | | -0.219299 |
| 2 2 | 2 2 | 240 | | -0.622405 |
| 3 3 | 2 2 | 286 | | -0.622405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004935 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003850 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003224 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.007875 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003274 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005170 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005017 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005153 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003487 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008264 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004784 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003801 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.005984 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004645 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003126 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003897 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003903 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005856 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005515 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004724 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003719 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004134 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004016 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005410 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.003565 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004531 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004379 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003330 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003169 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003748 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.007875 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003274 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005170 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005017 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005153 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003487 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008264 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004784 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003801 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.005984 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004645 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003126 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003897 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003903 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005856 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005515 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004724 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003719 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004134 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004016 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005410 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.003565 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004531 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004379 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003330 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003169 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003748 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009459 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004795 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006913 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005069 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006899 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004214 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005069 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006899 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003775 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006785 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003897 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004513 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006785 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003897 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003148 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004214 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003148 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004513 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009459 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004795 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003684 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004898 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.003875 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003399 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003928 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004798 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003218 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011052 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005223 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003603 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003527 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.005586 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003161 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006603 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004784 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011052 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005223 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003603 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005586 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003169 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006603 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.004052 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003498 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.004052 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.009749 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003216 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009749 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003216 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003498 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003684 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004898 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.003875 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003399 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004784 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011052 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005223 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003603 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005586 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003169 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006603 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003928 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004798 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003218 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011052 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005223 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003603 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003527 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.005586 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003161 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006603 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003498 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.004052 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.004052 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.1940 % / 0.5807 %
||T1||/||T2|| : 11.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.699279 |
| 3 3 | 1 2 | 285 | | 0.699279 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017604
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3693785719 10.0513022391
2 0.4421788963 12.0322998358
3 0.4911772556 13.3656130166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.981477567393256
@@ 2 2 -459.908677243034901
@@ 2 3 -459.859678883726588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8635 %
Double Excitation Contribution : 3.1365 %
||T1||/||T2|| : 5.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960655 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.073042 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3908 %
Double Excitation Contribution : 2.6092 %
||T1||/||T2|| : 6.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.666847 |
| 1 2 | 3 2 | 161 | | 0.663064 |
| 1 2 | 4 2 | 162 | | -0.205349 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.033425 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.038373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution : 3.0435 %
||T1||/||T2|| : 5.6442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.700285 |
| 1 2 | 3 2 | 161 | | -0.672363 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044228 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050341 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.041708 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.053355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3577923936 9.7360262892
2 0.4063666577 11.0577992522
3 0.4822551390 13.1228298733
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.993063745719041
@@ 2 2 -459.944489481621986
@@ 2 3 -459.868601000348633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0626 %
Double Excitation Contribution (+/-): 0.2575 % / 0.6799 %
||T1||/||T2|| : 10.2802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.941675 |
| 1 2 | 4 2 | 162 | | 0.251943 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030526 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022053 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3618 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4804 %
||T1||/||T2|| : 12.4773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.205082 |
| 1 2 | 2 2 | 160 | | 0.550366 |
| 1 2 | 3 2 | 161 | | 0.740815 |
| 1 2 | 4 2 | 162 | | -0.231644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003504 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003461 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004412 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004381 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003852 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004049 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006680 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005254 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008627 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004619 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005733 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003868 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005157 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005284 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003792 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005239 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004978 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003294 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008203 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010769 |
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003223 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004440 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005631 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006644 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008246 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004916 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005645 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003655 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004586 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.011830 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007201 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005150 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003861 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004143 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004213 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004137 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004217 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003857 |
| 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | 0.003253 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004115 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.003437 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004337 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.003590 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004705 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003466 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005959 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006042 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006759 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004336 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005458 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007174 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004804 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.003632 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005493 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.008241 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004598 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005633 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.003363 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004087 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004803 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006112 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.003781 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006359 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003255 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.006267 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003554 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006289 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003683 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004461 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005996 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.011421 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004545 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004010 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006676 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003861 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003600 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004528 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008099 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005767 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.010885 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004567 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004630 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006915 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004376 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003819 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004965 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004215 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003932 |
| 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | 0.003233 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003537 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012994 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005172 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005545 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003290 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003274 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004172 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005234 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003926 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006045 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003807 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004606 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003600 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004528 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008099 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005767 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.010885 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004630 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006915 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004336 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005458 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003857 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | -0.003253 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.003481 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004115 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005207 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003746 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003683 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004567 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.004006 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004084 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003861 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004446 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003334 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.003926 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003516 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005075 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003584 |
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | 0.003207 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004669 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.2397 % / 0.6676 %
||T1||/||T2|| : 10.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.784261 |
| 1 2 | 3 2 | 161 | | -0.584943 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021046 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023662 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019051
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3693785719 10.0513022391
2 0.4421788963 12.0322998358
3 0.4911772556 13.3656130166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.981477567393256
@@ 3 2 -459.908677243034901
@@ 3 3 -459.859678883726588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8635 %
Double Excitation Contribution : 3.1365 %
||T1||/||T2|| : 5.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960655 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.073042 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3908 %
Double Excitation Contribution : 2.6092 %
||T1||/||T2|| : 6.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.666847 |
| 1 3 | 3 2 | 183 | | 0.663064 |
| 1 3 | 4 2 | 184 | | -0.205349 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.038373 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.033425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution : 3.0435 %
||T1||/||T2|| : 5.6442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.700285 |
| 1 3 | 3 2 | 183 | | -0.672363 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044228 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.053355 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.041708 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3577923936 9.7360262892
2 0.4063666577 11.0577992522
3 0.4822551390 13.1228298733
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.993063745719098
@@ 3 2 -459.944489481622043
@@ 3 3 -459.868601000348690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0626 %
Double Excitation Contribution (+/-): 0.2575 % / 0.6799 %
||T1||/||T2|| : 10.2802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.941675 |
| 1 3 | 4 2 | 184 | | 0.251943 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030526 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026977 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3618 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4804 %
||T1||/||T2|| : 12.4773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.205082 |
| 1 3 | 2 2 | 182 | | 0.550366 |
| 1 3 | 3 2 | 183 | | 0.740815 |
| 1 3 | 4 2 | 184 | | -0.231644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003504 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003461 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004412 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004381 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003600 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004528 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008099 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005767 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.010885 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004630 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006915 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004336 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005458 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003852 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004049 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006680 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005254 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008627 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004619 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005733 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003868 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005157 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.003481 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005207 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003746 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007174 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004804 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.003632 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003255 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010769 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005631 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012994 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005172 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005545 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003290 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.006267 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003554 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006289 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003683 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004461 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006644 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008246 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004916 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005645 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003655 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004586 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004630 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006915 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003274 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004172 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.003437 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004337 |
| 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | 0.003233 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005234 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003926 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006045 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003807 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004606 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006759 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005284 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003792 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004217 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.008241 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005633 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004087 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005239 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004978 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003294 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004803 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006112 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.003781 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006359 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.011421 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006676 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003861 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.011830 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007201 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005150 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003861 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004143 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004213 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004137 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003600 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004528 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008099 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005767 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.010885 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004567 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003819 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004215 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.003590 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004705 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003932 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005959 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004336 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005458 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003537 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003683 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004567 |
| 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | 0.003253 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003861 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005493 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008203 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005996 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003857 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003334 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004376 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003466 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.003926 |
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | 0.003207 |
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003223 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004545 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003516 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004115 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005075 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003584 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004084 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003857 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004115 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004598 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | 0.003253 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.004006 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004965 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006042 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004669 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.003363 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004440 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004010 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003861 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.2397 % / 0.6676 %
||T1||/||T2|| : 10.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.784261 |
| 1 3 | 3 2 | 183 | | -0.584943 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023662 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027832 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019051
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5221111083 14.2073659684
2 0.5257934061 14.3075663885
3 0.5680972038 15.4587112812
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.828745030994696
@@ 4 2 -459.825062733199104
@@ 4 3 -459.782758935501306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1121 %
Double Excitation Contribution : 2.8879 %
||T1||/||T2|| : 5.7989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693644 |
| 3 2 | 1 2 | 79 | | 0.693642 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050587 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044895 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044895 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2571 %
Double Excitation Contribution : 2.7429 %
||T1||/||T2|| : 5.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.693857 |
| 3 2 | 1 2 | 79 | | 0.693860 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042317 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042317 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042317 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5976 %
Double Excitation Contribution : 2.4024 %
||T1||/||T2|| : 6.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.693519 |
| 3 2 | 2 2 | 80 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007400 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007401 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009997 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009314 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009994 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009312 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.007659 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009262 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.011824 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025801 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012156 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025801 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012156 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008532 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008253 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015244 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006287 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015812 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015242 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015810 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025799 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015244 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012154 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015811 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.007659 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008527 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009262 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008252 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.011823 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025799 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015242 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006286 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012154 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015809 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007167 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013109 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007765 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007168 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007169 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007168 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013109 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007768 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013109 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013109 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007764 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008902 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007822 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009126 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008350 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007390 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008903 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006931 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010606 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011915 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016729 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010796 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008191 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012847 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007305 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011656 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013474 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007731 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009127 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023115 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.006442 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011133 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011317 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012847 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008297 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008371 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008346 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007490 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013477 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007732 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009123 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008902 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007669 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.006280 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013033 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013476 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007844 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007732 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014369 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.006442 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009669 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012847 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011110 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009470 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007281 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012846 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007817 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009124 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008350 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007390 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008901 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006929 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011133 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011316 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012845 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008296 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010606 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011915 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011110 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009469 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007279 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012846 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012847 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011654 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014364 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.006441 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008371 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008345 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007304 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007669 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.006280 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013033 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013476 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007842 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007731 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009669 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012846 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023108 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.006441 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016729 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010795 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008188 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.006200
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5101068449 13.8807133442
2 0.5269514139 14.3390773824
3 0.5414101499 14.7325196047
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.840749294418458
@@ 4 2 -459.823904725446482
@@ 4 3 -459.809445989378901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.1941 % / 0.5807 %
||T1||/||T2|| : 11.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.699279 |
| 3 2 | 1 2 | 79 | | 0.699279 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019624 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1136 %
Double Excitation Contribution (+/-): 0.2017 % / 0.6846 %
||T1||/||T2|| : 10.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.700701 |
| 3 2 | 1 2 | 79 | | 0.700702 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024285 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4251 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4423 %
||T1||/||T2|| : 13.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.695446 |
| 3 2 | 2 2 | 80 | | 0.695453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003642 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003642 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004924 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004556 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004923 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004556 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003426 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004200 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007052 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004298 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004808 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012043 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005891 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004813 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004205 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003091 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003840 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006563 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007168 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004808 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012043 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003840 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006563 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005890 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007168 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003426 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004200 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007052 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004813 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004205 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004298 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003091 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003398 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005102 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003673 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004934 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003674 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.003723 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.003314 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003632 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.003723 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006441 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003842 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004934 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006646 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006441 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003398 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004843 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003538 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003842 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005102 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003754 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006369 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004110 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004486 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004111 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003956 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003594 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003267 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004401 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003413 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004052 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005058 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003706 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005727 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006566 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005358 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004084 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003326 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004475 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011478 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003989 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005242 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004392 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003518 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004090 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003206 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003212 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004110 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003694 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006003 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003478 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.003711 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003077 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006362 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005857 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006661 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003828 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003844 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006892 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004258 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004024 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004697 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006360 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003053 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005083 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003815 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003754 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006369 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004111 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004486 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004112 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003956 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003594 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003267 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004401 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003413 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003990 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005242 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004052 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005059 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003706 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005727 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005084 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003815 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003052 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004474 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006002 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006891 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003517 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004090 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003206 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003212 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004110 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003325 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.003711 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003077 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006362 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005857 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006661 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003828 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003844 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004697 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006359 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011476 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004258 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006566 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004025 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003478 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005358 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004084 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.3508561393014702
Iter. 1: Coupled cluster CCSD energy : -460.3602316384166215
Iter. 2: Coupled cluster CCSD energy : -460.3644597098714257
Iter. 3: Coupled cluster CCSD energy : -460.3644009631244671
Iter. 4: Coupled cluster CCSD energy : -460.3643758666364079
Iter. 5: Coupled cluster CCSD energy : -460.3643830834095638
Iter. 6: Coupled cluster CCSD energy : -460.3643826102335197
Iter. 7: Coupled cluster CCSD energy : -460.3643825331848234
Iter. 8: Coupled cluster CCSD energy : -460.3643825981736200
Iter. 9: Coupled cluster CCSD energy : -460.3643825891683719
CCSD energy converged to within 0.10D-07 is -460.364382589168
Final 2-norm of the CC vector function: 4.77738421D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.3508561393
Total CCSD energy: -460.3643825892
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191292339 14.1262250386
2 0.5426648404 14.7666614702
3 0.5663038810 15.4099124851
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.845253355255124
@@ 1 2 -459.821717748737456
@@ 1 3 -459.798078708180810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7906 %
Double Excitation Contribution : 3.2094 %
||T1||/||T2|| : 5.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.692296 |
| 3 3 | 1 2 | 285 | | -0.692296 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053696 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1426 %
Double Excitation Contribution : 4.8574 %
||T1||/||T2|| : 4.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.924088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049939 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054142 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8228 %
Double Excitation Contribution : 4.1772 %
||T1||/||T2|| : 4.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.302441 |
| 2 2 | 1 2 | 239 | | 0.640274 |
| 3 3 | 1 2 | 285 | | 0.640274 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050142 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.072104 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040877
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4875595419 13.2671700209
2 0.5031233479 13.6906827249
3 0.5080603328 13.8250249177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.876823047231198
@@ 1 2 -459.861259241260427
@@ 1 3 -459.856322256367434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2754 %
Double Excitation Contribution (+/-): 0.2704 % / 0.4542 %
||T1||/||T2|| : 11.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.663907 |
| 3 3 | 1 2 | 285 | | 0.663907 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1945 %
Double Excitation Contribution (+/-): 0.2066 % / 0.5989 %
||T1||/||T2|| : 11.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.235241 |
| 1 1 | 3 5 | 175 | | -0.222038 |
| 2 2 | 2 2 | 240 | | -0.615934 |
| 3 3 | 2 2 | 286 | | -0.615934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005424 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003652 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.004069 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.008628 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006428 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004506 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006617 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004421 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010323 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004398 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004752 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.006547 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004230 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004220 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004333 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005884 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005587 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005710 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003914 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005127 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004426 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006586 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004354 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004796 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004370 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003602 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003881 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.008628 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006428 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004506 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006617 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004421 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010323 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004398 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004752 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.006547 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004230 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004220 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004333 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005884 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005587 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005710 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003914 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005127 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004426 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006586 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004354 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004796 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004370 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003602 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003881 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012196 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005596 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008114 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007722 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004123 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007722 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004828 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006816 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003981 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004717 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006816 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003981 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004123 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004717 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012196 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005596 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003945 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005021 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004388 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004126 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005166 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005635 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004354 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013251 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006675 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004447 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004916 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004087 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007339 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003765 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003596 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008143 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004398 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013251 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006675 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004447 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007339 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003596 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008143 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.005685 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003600 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005685 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010179 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010179 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003600 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003945 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005021 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004388 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004126 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004398 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013251 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006675 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004447 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007339 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003596 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008143 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005166 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005635 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004354 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013251 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006675 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004447 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004916 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004087 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007339 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003765 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003596 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008143 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003600 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005685 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005685 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.003590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1767 % / 0.7733 %
||T1||/||T2|| : 10.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.698460 |
| 3 3 | 1 2 | 285 | | 0.698460 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688014899 10.0355990383
2 0.4384065497 11.9296490629
3 0.4886676063 13.2973219854
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.995581099288245
@@ 2 2 -459.925976039511795
@@ 2 3 -459.875714982889974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2599 %
Double Excitation Contribution : 3.7401 %
||T1||/||T2|| : 5.0732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.955399 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076001 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3937 %
Double Excitation Contribution : 3.6063 %
||T1||/||T2|| : 5.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.648158 |
| 1 2 | 3 2 | 161 | | 0.670645 |
| 1 2 | 4 2 | 162 | | -0.208032 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.041921 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0891 %
Double Excitation Contribution : 3.9109 %
||T1||/||T2|| : 4.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.708692 |
| 1 2 | 3 2 | 161 | | -0.655792 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045460 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.055542 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044250 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039552
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3569156713 9.7121694626
2 0.4033815469 10.9765702565
3 0.4802332016 13.0678101592
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.007466917858778
@@ 2 2 -459.961001042247801
@@ 2 3 -459.884149387566538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.2313 % / 0.8326 %
||T1||/||T2|| : 9.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.936541 |
| 1 2 | 4 2 | 162 | | 0.259640 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.032291 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.1558 % / 0.6756 %
||T1||/||T2|| : 10.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.215123 |
| 1 2 | 2 2 | 160 | | 0.540848 |
| 1 2 | 3 2 | 161 | | 0.744156 |
| 1 2 | 4 2 | 162 | | -0.230066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004861 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004989 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005112 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003990 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003662 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007460 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004821 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009846 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005883 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007763 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004690 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006303 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004016 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005271 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003903 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005988 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006035 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.003902 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003785 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007537 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010972 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004039 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005827 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004005 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006321 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007483 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005967 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004776 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007482 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003782 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004318 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005864 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.014845 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008865 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006110 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005502 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004167 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004292 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003801 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004429 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004921 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.003824 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004301 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005085 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004921 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006311 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006193 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006987 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005587 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007140 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007759 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004779 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004220 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005527 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.009107 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004541 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005978 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004734 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004634 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006599 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004027 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007101 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003831 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007633 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.008474 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005411 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005564 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004003 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005586 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.013160 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004633 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003761 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007439 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005502 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003897 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004322 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009293 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005621 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012922 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.003839 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006321 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005644 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008777 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.003906 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004076 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005166 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004314 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003962 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004152 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014612 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005960 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006312 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004005 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004078 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004097 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005072 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004058 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005844 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004004 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005356 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003897 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004322 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009293 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005621 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012922 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.003839 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005644 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008777 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005587 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007140 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004921 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004434 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.003824 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005845 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004070 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.003902 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005411 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.003906 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006321 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004003 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004776 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005014 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004293 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003708 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004005 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005502 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005198 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003753 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005137 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003759 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005709 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004064 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005279 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004005 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.2216 % / 0.8619 %
||T1||/||T2|| : 9.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.787102 |
| 1 2 | 3 2 | 161 | | -0.578032 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020853 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024766 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688014899 10.0355990383
2 0.4384065497 11.9296490629
3 0.4886676063 13.2973219854
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.995581099287790
@@ 3 2 -459.925976039511454
@@ 3 3 -459.875714982889633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2599 %
Double Excitation Contribution : 3.7401 %
||T1||/||T2|| : 5.0732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.955399 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076001 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3937 %
Double Excitation Contribution : 3.6063 %
||T1||/||T2|| : 5.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.648158 |
| 1 3 | 3 2 | 183 | | 0.670645 |
| 1 3 | 4 2 | 184 | | -0.208032 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041505 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.041921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0891 %
Double Excitation Contribution : 3.9109 %
||T1||/||T2|| : 4.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.708692 |
| 1 3 | 3 2 | 183 | | -0.655792 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045460 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058156 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044250 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.055542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039552
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3569156713 9.7121694626
2 0.4033815469 10.9765702565
3 0.4802332016 13.0678101592
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.007466917858324
@@ 3 2 -459.961001042247403
@@ 3 3 -459.884149387565856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.2313 % / 0.8326 %
||T1||/||T2|| : 9.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.936541 |
| 1 3 | 4 2 | 184 | | 0.259640 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.032291 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.1558 % / 0.6756 %
||T1||/||T2|| : 10.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.215123 |
| 1 3 | 2 2 | 182 | | 0.540848 |
| 1 3 | 3 2 | 183 | | 0.744156 |
| 1 3 | 4 2 | 184 | | -0.230066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004861 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004989 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005112 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003897 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004322 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009293 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005621 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012922 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.003839 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005644 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008777 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005587 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007140 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003990 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003662 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007460 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004821 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009846 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005883 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007763 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004690 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006303 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004434 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005845 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004070 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004016 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007759 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004779 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004220 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003831 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010972 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005827 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004005 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014612 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005960 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006312 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004005 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004078 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007633 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.008474 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005411 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005564 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004003 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006321 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007483 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005967 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004776 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007482 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003782 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004318 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005864 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005644 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008777 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.003906 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004097 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004301 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005085 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005072 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004058 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005844 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004004 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005356 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006987 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005271 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003903 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004429 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.009107 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005978 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004734 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005988 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006035 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.003902 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003785 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004634 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006599 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004027 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007101 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.013160 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003761 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007439 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005502 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.014845 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008865 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006110 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005502 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004167 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004292 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003801 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003897 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004322 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009293 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005621 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012922 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.003839 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006321 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004314 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004921 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003962 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006311 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005587 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007140 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004152 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.003902 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005411 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.003906 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006321 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004003 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004776 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005502 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005527 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007537 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005586 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004921 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003753 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004076 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005137 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004633 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003759 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.003824 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005709 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004064 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004293 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004921 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.003824 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004005 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004541 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005014 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005166 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006193 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005279 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004039 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003708 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004005 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005502 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.2216 % / 0.8619 %
||T1||/||T2|| : 9.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.787102 |
| 1 3 | 3 2 | 183 | | -0.578032 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024766 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030227 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191290903 14.1262211311
2 0.5228206508 14.2266736030
3 0.5620682571 15.2946552958
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.845253498853708
@@ 4 2 -459.841561938326095
@@ 4 3 -459.802314332082460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1562 %
Double Excitation Contribution : 3.8438 %
||T1||/||T2|| : 5.0016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.690024 |
| 3 2 | 1 2 | 79 | | 0.690024 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058194 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048845 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048845 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3539 %
Double Excitation Contribution : 3.6461 %
||T1||/||T2|| : 5.1407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.690374 |
| 3 2 | 1 2 | 79 | | 0.690374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046081 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046081 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046081 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.038189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4111 %
Double Excitation Contribution : 3.5889 %
||T1||/||T2|| : 5.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.689020 |
| 3 2 | 2 2 | 80 | | 0.689019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009261 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010724 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009261 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010724 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009364 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011025 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015760 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030778 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015742 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030778 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015742 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011075 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010068 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.019980 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008590 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.007869 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019201 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.019980 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007869 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019201 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030778 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.019980 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015743 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007869 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019201 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009364 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011075 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011025 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010068 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015760 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030778 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.019980 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008590 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015743 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.007869 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019201 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010706 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015040 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007736 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007736 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010706 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010706 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010706 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015040 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007736 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015040 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015040 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007736 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011867 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010083 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014870 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011097 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011867 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008420 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011044 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013426 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018274 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010907 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008516 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018114 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013166 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019531 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011724 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014870 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009306 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030874 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015150 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013642 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018114 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012175 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008080 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008961 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008301 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019531 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011724 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014870 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011867 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009591 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008678 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017147 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019531 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009587 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011724 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015216 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009698 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018114 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009822 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007856 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018114 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009306 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010083 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014870 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011097 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011867 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008420 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015150 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013642 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018114 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012175 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011044 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013426 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009822 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007856 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018114 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018114 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013166 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015216 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008081 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008961 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009591 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008678 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017147 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019531 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009587 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011724 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009698 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018114 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030875 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018274 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010907 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008516 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.007578
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5080612397 13.8250495963
2 0.5233944756 14.2422881676
3 0.5372321933 14.6188316213
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.856321349445807
@@ 4 2 -459.840988113617868
@@ 4 3 -459.827150395889589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.1767 % / 0.7733 %
||T1||/||T2|| : 10.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698458 |
| 3 2 | 1 2 | 79 | | 0.698458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021937 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8713 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9407 %
||T1||/||T2|| : 9.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.699654 |
| 3 2 | 1 2 | 79 | | 0.699654 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028013 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2077 %
Double Excitation Contribution (+/-): 0.1320 % / 0.6603 %
||T1||/||T2|| : 11.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.694712 |
| 3 2 | 2 2 | 80 | | 0.694712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003777 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003777 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005111 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005491 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005111 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005491 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004283 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003976 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007621 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005214 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004493 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015482 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007980 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005155 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004702 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004035 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009381 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003891 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009180 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004493 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015482 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004035 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009381 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007980 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003891 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009180 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004283 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004821 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003976 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007621 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005155 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004702 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005214 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005563 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003701 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005102 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003701 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005688 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004445 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003611 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005688 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007729 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004161 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005102 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006408 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007729 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005191 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003746 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004161 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005563 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004958 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006428 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004245 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007676 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005569 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003671 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003577 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006074 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004240 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003774 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005550 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003769 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006801 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006731 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005606 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004425 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004722 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015214 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005216 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006368 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005960 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004109 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003749 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004232 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004738 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004351 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005023 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004861 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004375 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008703 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005961 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010114 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004871 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005905 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007828 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004472 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004939 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009245 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004906 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003801 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004958 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006428 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004245 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007676 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005569 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003671 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003577 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006074 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004240 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005216 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006368 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005960 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004109 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003774 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005550 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003769 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006801 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004906 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003801 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004722 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005023 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007828 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003749 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004232 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004738 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004861 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004375 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008703 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005961 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010114 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004871 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005905 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004939 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009245 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015214 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004472 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006731 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005606 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004425 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.003560
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.3643825891683719
Iter. 1: Coupled cluster CC3 energy : -460.3745574380058088
Iter. 2: Coupled cluster CC3 energy : -460.3749236534056877
Iter. 3: Coupled cluster CC3 energy : -460.3750693181436304
Iter. 4: Coupled cluster CC3 energy : -460.3750716956474207
Iter. 5: Coupled cluster CC3 energy : -460.3750679664865402
Iter. 6: Coupled cluster CC3 energy : -460.3750684111765850
Iter. 7: Coupled cluster CC3 energy : -460.3750684816228613
Iter. 8: Coupled cluster CC3 energy : -460.3750684736662038
CC3 energy converged to within 0.10D-07 is -460.375068473666
Final 2-norm of the CC vector function: 7.01143938D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.3643825892
Total CC3 energy: -460.3750684737
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.566304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5168661431 14.0646432053
2 0.5394919967 14.6803240012
3 0.5624634191 15.3054082014
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.858202330557390
@@ 1 2 -459.835576476935898
@@ 1 3 -459.812605054559299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1820 %
Double Excitation Contribution : 3.8180 %
||T1||/||T2|| : 5.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.690114 |
| 3 3 | 1 2 | 285 | | -0.690114 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060369 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7764 %
Double Excitation Contribution : 6.2236 %
||T1||/||T2|| : 3.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.919740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.193676
Printed all double excitations greater than 0.049894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7211 %
Double Excitation Contribution : 5.2789 %
||T1||/||T2|| : 4.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.286714 |
| 2 2 | 1 2 | 239 | | 0.642523 |
| 3 3 | 1 2 | 285 | | 0.642523 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087897 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045952
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= 0.562463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516871 14.064778
2 0.539493 14.680350
3 0.562464 15.305418
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.812604689957823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1829 %
Double Excitation Contribution : 3.8171 %
||T1||/||T2|| : 5.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.690117 |
| 3 3 | 1 2 | 285 | | -0.690117 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060359 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7765 %
Double Excitation Contribution : 6.2235 %
||T1||/||T2|| : 3.8818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.919738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.193677
Printed all double excitations greater than 0.049894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7210 %
Double Excitation Contribution : 5.2790 %
||T1||/||T2|| : 4.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.286716 |
| 2 2 | 1 2 | 239 | | 0.642519 |
| 3 3 | 1 2 | 285 | | 0.642519 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087896 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194649
Printed all double excitations greater than 0.045952
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= 0.539493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516900 14.065560
2 0.539525 14.681215
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.835543733797351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1879 %
Double Excitation Contribution : 3.8121 %
||T1||/||T2|| : 5.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.690136 |
| 3 3 | 1 2 | 285 | | -0.690136 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060299 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7915 %
Double Excitation Contribution : 6.2085 %
||T1||/||T2|| : 3.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.919824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058203 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066276 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.193692
Printed all double excitations greater than 0.049834
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516928 14.066326
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.858140474777031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1933 %
Double Excitation Contribution : 3.8067 %
||T1||/||T2|| : 5.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.690156 |
| 3 3 | 1 2 | 285 | | -0.690156 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060232 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039021
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.508060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4867428385 13.2449463904
2 0.5025691654 13.6756026510
3 0.5063565514 13.7786626687
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.888325635146714
@@ 1 2 -459.872499308294721
@@ 1 3 -459.868711922217756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
||T1||/||T2|| : 10.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.664376 |
| 3 3 | 1 2 | 285 | | 0.664376 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0459 %
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
||T1||/||T2|| : 10.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.255631 |
| 1 1 | 3 5 | 175 | | -0.226989 |
| 2 2 | 2 2 | 240 | | -0.610666 |
| 3 3 | 2 2 | 286 | | -0.610666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.003907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.2140 % / 0.9403 %
||T1||/||T2|| : 9.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.697756 |
| 3 3 | 1 2 | 285 | | 0.697756 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021488
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= 0.506357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486742 13.244936
2 0.502569 13.675604
3 0.506356 13.778650
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.868712403167933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
||T1||/||T2|| : 10.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.664377 |
| 3 3 | 1 2 | 285 | | 0.664377 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0459 %
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
||T1||/||T2|| : 10.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.255631 |
| 1 1 | 3 5 | 175 | | -0.226989 |
| 2 2 | 2 2 | 240 | | -0.610666 |
| 3 3 | 2 2 | 286 | | -0.610666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.003907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.2140 % / 0.9403 %
||T1||/||T2|| : 9.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.697756 |
| 3 3 | 1 2 | 285 | | 0.697756 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021488
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= 0.502569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486742 13.244912
2 0.502569 13.675607
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.872499139551564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
||T1||/||T2|| : 10.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.664379 |
| 3 3 | 1 2 | 285 | | 0.664379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0459 %
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
||T1||/||T2|| : 10.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.255631 |
| 1 1 | 3 5 | 175 | | -0.226989 |
| 2 2 | 2 2 | 240 | | -0.610667 |
| 3 3 | 2 2 | 286 | | -0.610667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.003907
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486738 13.244815
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.888330455096707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
||T1||/||T2|| : 10.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.664379 |
| 3 3 | 1 2 | 285 | | 0.664379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.488668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3662063087 9.9649805667
2 0.4367070799 11.8834041371
3 0.4860433468 13.2259122527
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.008862164946720
@@ 2 2 -459.938361393813636
@@ 2 3 -459.889025126856097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3954 %
Double Excitation Contribution : 4.6046 %
||T1||/||T2|| : 4.5516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.951026 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.649995 |
| 1 2 | 3 2 | 161 | | 0.666563 |
| 1 2 | 4 2 | 162 | | -0.206519 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2607 %
Double Excitation Contribution : 4.7393 %
||T1||/||T2|| : 4.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.703383 |
| 1 2 | 3 2 | 161 | | -0.655108 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043540
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= 0.486043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366207 9.965006
2 0.436709 11.883468
3 0.486045 13.225955
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.889023564519164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3954 %
Double Excitation Contribution : 4.6046 %
||T1||/||T2|| : 4.5516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.951026 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.650000 |
| 1 2 | 3 2 | 161 | | 0.666559 |
| 1 2 | 4 2 | 162 | | -0.206519 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2607 %
Double Excitation Contribution : 4.7393 %
||T1||/||T2|| : 4.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.703376 |
| 1 2 | 3 2 | 161 | | -0.655115 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043540
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= 0.436709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366262 9.966503
2 0.436770 11.885124
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.938298199170788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4143 %
Double Excitation Contribution : 4.5857 %
||T1||/||T2|| : 4.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.951133 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087565 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8359 %
Double Excitation Contribution : 4.1641 %
||T1||/||T2|| : 4.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.650060 |
| 1 2 | 3 2 | 161 | | 0.666585 |
| 1 2 | 4 2 | 162 | | -0.206479 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047011 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040812
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366337 9.968543
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.008731233066328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.951265 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087190 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.480233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3549955022 9.6599190030
2 0.4026375678 10.9563255560
3 0.4781579723 13.0113402960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.020072971472416
@@ 2 2 -459.972430905820886
@@ 2 3 -459.896910501413402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.937102 |
| 1 2 | 4 2 | 162 | | 0.256891 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
||T1||/||T2|| : 10.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.207318 |
| 1 2 | 2 2 | 160 | | 0.546166 |
| 1 2 | 3 2 | 161 | | 0.741942 |
| 1 2 | 4 2 | 162 | | -0.230843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004869 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009360 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008755 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005558 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009112 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004051 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004051 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
||T1||/||T2|| : 8.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.784788 |
| 1 2 | 3 2 | 161 | | -0.579262 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
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= 0.478158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354994 9.659871
2 0.402638 10.956329
3 0.478157 13.011306
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 -459.896911752205938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.937105 |
| 1 2 | 4 2 | 162 | | 0.256888 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
||T1||/||T2|| : 10.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.207304 |
| 1 2 | 2 2 | 160 | | 0.546171 |
| 1 2 | 3 2 | 161 | | 0.741942 |
| 1 2 | 4 2 | 162 | | -0.230847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004870 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009361 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008754 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005559 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009111 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004050 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004050 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
||T1||/||T2|| : 8.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.784784 |
| 1 2 | 3 2 | 161 | | -0.579267 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
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= 0.402638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355063 9.661764
2 0.402709 10.958266
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.972359590778467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6830 %
Double Excitation Contribution (+/-): 0.2974 % / 1.0197 %
||T1||/||T2|| : 8.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.937168 |
| 1 2 | 4 2 | 162 | | 0.256845 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037458 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025483 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0336 %
Double Excitation Contribution (+/-): 0.1850 % / 0.7814 %
||T1||/||T2|| : 10.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.207269 |
| 1 2 | 2 2 | 160 | | 0.546212 |
| 1 2 | 3 2 | 161 | | 0.741953 |
| 1 2 | 4 2 | 162 | | -0.230845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005407 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005454 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005321 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004029 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008028 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005129 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010512 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006504 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008548 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004868 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006477 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004199 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006301 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004583 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006582 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006620 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004294 |
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004007 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009313 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013200 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004501 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006395 |
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004172 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007429 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008766 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006770 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005341 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008053 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004075 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004413 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006051 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016749 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009524 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006474 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005664 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005509 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004735 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004076 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004691 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005560 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004159 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004725 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005529 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005316 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006653 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006689 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007503 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005812 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007370 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008703 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005382 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004353 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006613 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010704 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005355 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007093 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005064 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005534 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007514 |
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004469 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007725 |
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004038 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008319 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009101 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005853 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005808 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004192 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006738 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015328 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005160 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004066 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007999 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005664 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004041 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004623 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010039 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005983 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013790 |
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004131 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006734 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006290 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009602 |
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004344 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004466 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005722 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004724 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004290 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004355 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016846 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006578 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006805 |
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004172 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004253 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004290 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005530 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004377 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006331 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004380 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005714 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004041 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004623 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010039 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005983 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013790 |
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004131 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006290 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009602 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005812 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007370 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005560 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004968 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004159 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006307 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004262 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004294 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005853 |
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004344 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006734 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004192 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005341 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004019 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005579 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004534 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003932 |
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004172 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005664 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005388 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004199 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005717 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004107 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006150 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004250 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005726 |
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004172 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003932
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355106 9.662934
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.019962176262368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6876 %
Double Excitation Contribution (+/-): 0.2961 % / 1.0163 %
||T1||/||T2|| : 8.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.937204 |
| 1 2 | 4 2 | 162 | | 0.256819 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037357 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025386 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022912
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.488668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3662063087 9.9649805667
2 0.4367070799 11.8834041371
3 0.4860433468 13.2259122527
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.008862164946891
@@ 3 2 -459.938361393813807
@@ 3 3 -459.889025126856893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3954 %
Double Excitation Contribution : 4.6046 %
||T1||/||T2|| : 4.5516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.951026 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.649995 |
| 1 3 | 3 2 | 183 | | 0.666563 |
| 1 3 | 4 2 | 184 | | -0.206519 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2607 %
Double Excitation Contribution : 4.7393 %
||T1||/||T2|| : 4.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.703383 |
| 1 3 | 3 2 | 183 | | -0.655108 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043540
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= 0.486043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366207 9.965006
2 0.436709 11.883468
3 0.486045 13.225955
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.889023564520357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3954 %
Double Excitation Contribution : 4.6046 %
||T1||/||T2|| : 4.5516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.951026 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.650000 |
| 1 3 | 3 2 | 183 | | 0.666559 |
| 1 3 | 4 2 | 184 | | -0.206519 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2607 %
Double Excitation Contribution : 4.7393 %
||T1||/||T2|| : 4.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.703376 |
| 1 3 | 3 2 | 183 | | -0.655115 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043540
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= 0.436709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366262 9.966503
2 0.436770 11.885124
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.938298199171015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4143 %
Double Excitation Contribution : 4.5857 %
||T1||/||T2|| : 4.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.951133 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087565 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8359 %
Double Excitation Contribution : 4.1641 %
||T1||/||T2|| : 4.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.650060 |
| 1 3 | 3 2 | 183 | | 0.666585 |
| 1 3 | 4 2 | 184 | | -0.206479 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047489 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040812
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366337 9.968543
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.008731233066385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.951265 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087190 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.480233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3549955022 9.6599190030
2 0.4026375678 10.9563255560
3 0.4781579723 13.0113402960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.020072971472530
@@ 3 2 -459.972430905820886
@@ 3 3 -459.896910501413913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.937102 |
| 1 3 | 4 2 | 184 | | 0.256891 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
||T1||/||T2|| : 10.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.207318 |
| 1 3 | 2 2 | 182 | | 0.546166 |
| 1 3 | 3 2 | 183 | | 0.741942 |
| 1 3 | 4 2 | 184 | | -0.230843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004051 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004869 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008755 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009112 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005558 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004051 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009360 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
||T1||/||T2|| : 8.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.784788 |
| 1 3 | 3 2 | 183 | | -0.579262 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
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= 0.478158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354994 9.659871
2 0.402638 10.956329
3 0.478157 13.011306
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 -459.896911752206734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.937105 |
| 1 3 | 4 2 | 184 | | 0.256888 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
||T1||/||T2|| : 10.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.207304 |
| 1 3 | 2 2 | 182 | | 0.546171 |
| 1 3 | 3 2 | 183 | | 0.741942 |
| 1 3 | 4 2 | 184 | | -0.230847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004050 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004870 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008754 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009111 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005559 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004050 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009361 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
||T1||/||T2|| : 8.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.784784 |
| 1 3 | 3 2 | 183 | | -0.579267 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
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= 0.402638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355063 9.661764
2 0.402709 10.958266
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.972359590778638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6830 %
Double Excitation Contribution (+/-): 0.2974 % / 1.0197 %
||T1||/||T2|| : 8.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.937168 |
| 1 3 | 4 2 | 184 | | 0.256845 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037458 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032573 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0336 %
Double Excitation Contribution (+/-): 0.1850 % / 0.7814 %
||T1||/||T2|| : 10.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.207269 |
| 1 3 | 2 2 | 182 | | 0.546212 |
| 1 3 | 3 2 | 183 | | 0.741953 |
| 1 3 | 4 2 | 184 | | -0.230845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005407 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005454 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005321 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004041 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004623 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010039 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005983 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013790 |
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004131 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006290 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009602 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005812 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007370 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004029 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008028 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005129 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010512 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006504 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008548 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004868 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006477 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004968 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006307 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004262 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004199 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008703 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005382 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004353 |
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004038 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013200 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006395 |
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004172 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016846 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006578 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006805 |
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004172 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004253 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008319 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009101 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005853 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005808 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004192 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007429 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008766 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006770 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005341 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008053 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004075 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004413 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006051 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006290 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009602 |
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004344 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004290 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004725 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005529 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005530 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004377 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006331 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004380 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005714 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007503 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006301 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004583 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004691 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010704 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007093 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005064 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006582 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006620 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004294 |
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004007 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005534 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007514 |
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004469 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007725 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015328 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004066 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007999 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005664 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016749 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009524 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006474 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005664 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005509 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004735 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004076 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004041 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004623 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010039 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005983 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013790 |
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004131 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006734 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004724 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005316 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004290 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006653 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005812 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007370 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004355 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004294 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005853 |
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004344 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006734 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004192 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005341 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005664 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006613 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009313 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006738 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005560 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004199 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004466 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005717 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005160 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004107 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004159 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006150 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004250 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004019 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004534 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005560 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004159 |
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004172 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005355 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005579 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005722 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006689 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005726 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004501 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003932 |
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004172 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005664 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003932
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355106 9.662934
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.019962176262482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6876 %
Double Excitation Contribution (+/-): 0.2961 % / 1.0163 %
||T1||/||T2|| : 8.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.937204 |
| 1 3 | 4 2 | 184 | | 0.256819 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037357 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032465 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022912
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.562068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5168710478 14.0647766695
2 0.5206029896 14.1663279715
3 0.5610791487 15.2677402874
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.858197425836750
@@ 4 2 -459.854465484041782
@@ 4 3 -459.813989324968759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3916 %
Double Excitation Contribution : 4.6084 %
||T1||/||T2|| : 4.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687272 |
| 3 2 | 1 2 | 79 | | 0.687272 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.687560 |
| 3 2 | 1 2 | 79 | | 0.687560 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9230 %
Double Excitation Contribution : 4.0770 %
||T1||/||T2|| : 4.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.687403 |
| 3 2 | 2 2 | 80 | | 0.687403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.008077
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= 0.561079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516872 14.064798
2 0.520604 14.166345
3 0.561080 15.267763
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 -459.813988502690336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3916 %
Double Excitation Contribution : 4.6084 %
||T1||/||T2|| : 4.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687272 |
| 3 2 | 1 2 | 79 | | 0.687272 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.687560 |
| 3 2 | 1 2 | 79 | | 0.687560 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9230 %
Double Excitation Contribution : 4.0770 %
||T1||/||T2|| : 4.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.687403 |
| 3 2 | 2 2 | 80 | | 0.687403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.008077
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= 0.520604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516921 14.066145
2 0.520646 14.167490
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.854422762642400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4041 %
Double Excitation Contribution : 4.5959 %
||T1||/||T2|| : 4.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687319 |
| 3 2 | 1 2 | 79 | | 0.687319 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.687604 |
| 3 2 | 1 2 | 79 | | 0.687604 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053618 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053618 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053618 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516924 14.066223
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.858144261813379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4041 %
Double Excitation Contribution : 4.5959 %
||T1||/||T2|| : 4.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.687319 |
| 3 2 | 1 2 | 79 | | 0.687319 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042876
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.537232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5063293419 13.7779222587
2 0.5215445656 14.1919495564
3 0.5370040945 14.6126247388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.868739131786526
@@ 4 2 -459.853523908093393
@@ 4 3 -459.838064379128696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8434 %
Double Excitation Contribution (+/-): 0.2144 % / 0.9422 %
||T1||/||T2|| : 9.2446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.697750 |
| 3 2 | 1 2 | 79 | | 0.697750 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.2325 % / 1.1379 %
||T1||/||T2|| : 8.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.698814 |
| 3 2 | 1 2 | 79 | | 0.698814 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0928 %
Double Excitation Contribution (+/-): 0.1543 % / 0.7529 %
||T1||/||T2|| : 10.4516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.694574 |
| 3 2 | 2 2 | 80 | | 0.694574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.003810
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= 0.537004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506329 13.777920
2 0.521544 14.191947
3 0.537004 14.612626
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 -459.838064337582807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8434 %
Double Excitation Contribution (+/-): 0.2144 % / 0.9422 %
||T1||/||T2|| : 9.2446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.697750 |
| 3 2 | 1 2 | 79 | | 0.697750 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.2325 % / 1.1379 %
||T1||/||T2|| : 8.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.698814 |
| 3 2 | 1 2 | 79 | | 0.698814 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0928 %
Double Excitation Contribution (+/-): 0.1543 % / 0.7529 %
||T1||/||T2|| : 10.4516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.694574 |
| 3 2 | 2 2 | 80 | | 0.694574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.003810
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= 0.521544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506343 13.778299
2 0.521561 14.192399
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.853507403866047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.2142 % / 0.9413 %
||T1||/||T2|| : 9.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.697755 |
| 3 2 | 1 2 | 79 | | 0.697755 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6310 %
Double Excitation Contribution (+/-): 0.2322 % / 1.1368 %
||T1||/||T2|| : 8.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.698819 |
| 3 2 | 1 2 | 79 | | 0.698819 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031061 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506339 13.778180
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.868729656833523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.2142 % / 0.9413 %
||T1||/||T2|| : 9.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.697755 |
| 3 2 | 1 2 | 79 | | 0.697755 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9924789756
Total MP2 energy: -460.3497333349
Total CC2 energy: -460.3508561393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5221110 | 14.20736 | 114590.108 | 97.62 |
| ^1A1 | 2 | 0.5465207 | 14.87159 | 119947.435 | 96.36 |
| ^1A1 | 3 | 0.5681504 | 15.46016 | 124694.594 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4889228 | 13.30427 | 107306.158 | 99.41 |
| ^3A1 | 2 | 0.5066289 | 13.78607 | 111192.189 | 99.40 |
| ^3A1 | 3 | 0.5101068 | 13.88071 | 111955.511 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 |
| ^1B1 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 |
| ^1B1 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 |
| ^3B1 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 |
| ^3B1 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 |
| ^1B2 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 |
| ^1B2 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 |
| ^3B2 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 |
| ^3B2 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5221111 | 14.20737 | 114590.142 | 97.11 |
| ^1A2 | 2 | 0.5257934 | 14.30757 | 115398.313 | 97.26 |
| ^1A2 | 3 | 0.5680972 | 15.45871 | 124682.923 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5101068 | 13.88071 | 111955.511 | 99.23 |
| ^3A2 | 2 | 0.5269514 | 14.33908 | 115652.466 | 99.11 |
| ^3A2 | 3 | 0.5414101 | 14.73252 | 118825.792 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8287451875
2 ^1A1 -459.8043354077
3 ^1A1 -459.7827057605
1 ^3A1 -459.8619333059
2 ^3A1 -459.8442272436
3 ^3A1 -459.8407492917
1 ^1B1 -459.9814775674
2 ^1B1 -459.9086772430
3 ^1B1 -459.8596788837
1 ^3B1 -459.9930637457
2 ^3B1 -459.9444894816
3 ^3B1 -459.8686010003
1 ^1B2 -459.9814775674
2 ^1B2 -459.9086772430
3 ^1B2 -459.8596788837
1 ^3B2 -459.9930637457
2 ^3B2 -459.9444894816
3 ^3B2 -459.8686010003
1 ^1A2 -459.8287450310
2 ^1A2 -459.8250627332
3 ^1A2 -459.7827589355
1 ^3A2 -459.8407492944
2 ^3A2 -459.8239047254
3 ^3A2 -459.8094459894
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.3508561393
Total CCSD energy: -460.3643825892
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5191292 | 14.12623 | 113935.696 | 96.79 |
| ^1A1 | 2 | 0.5426648 | 14.76666 | 119101.165 | 95.14 |
| ^1A1 | 3 | 0.5663039 | 15.40991 | 124289.334 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4875595 | 13.26717 | 107006.950 | 99.28 |
| ^3A1 | 2 | 0.5031233 | 13.69068 | 110422.810 | 99.19 |
| ^3A1 | 3 | 0.5080603 | 13.82502 | 111506.353 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 |
| ^1B1 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 |
| ^1B1 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 |
| ^3B1 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 |
| ^3B1 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 |
| ^1B2 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 |
| ^1B2 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 |
| ^3B2 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 |
| ^3B2 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5191291 | 14.12622 | 113935.665 | 96.16 |
| ^1A2 | 2 | 0.5228207 | 14.22667 | 114745.869 | 96.35 |
| ^1A2 | 3 | 0.5620683 | 15.29466 | 123359.722 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5080612 | 13.82505 | 111506.552 | 99.05 |
| ^3A2 | 2 | 0.5233945 | 14.24229 | 114871.809 | 98.87 |
| ^3A2 | 3 | 0.5372322 | 14.61883 | 117908.836 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8452533553
2 ^1A1 -459.8217177487
3 ^1A1 -459.7980787082
1 ^3A1 -459.8768230472
2 ^3A1 -459.8612592413
3 ^3A1 -459.8563222564
1 ^1B1 -459.9955810993
2 ^1B1 -459.9259760395
3 ^1B1 -459.8757149829
1 ^3B1 -460.0074669179
2 ^3B1 -459.9610010422
3 ^3B1 -459.8841493876
1 ^1B2 -459.9955810993
2 ^1B2 -459.9259760395
3 ^1B2 -459.8757149829
1 ^3B2 -460.0074669179
2 ^3B2 -459.9610010422
3 ^3B2 -459.8841493876
1 ^1A2 -459.8452534989
2 ^1A2 -459.8415619383
3 ^1A2 -459.8023143321
1 ^3A2 -459.8563213494
2 ^3A2 -459.8409881136
3 ^3A2 -459.8271503959
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.3643825892
Total CC3 energy: -460.3750684737
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5169280 | 14.06633 | 113452.581 | 96.19 |
| ^1A1 | 2 | 0.5395247 | 14.68121 | 118411.992 | 93.79 |
| ^1A1 | 3 | 0.5624638 | 15.30542 | 123446.530 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4867380 | 13.24482 | 106826.646 | 99.14 |
| ^3A1 | 2 | 0.5025693 | 13.67561 | 110301.218 | 99.05 |
| ^3A1 | 3 | 0.5063561 | 13.77865 | 111132.311 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 |
| ^1B1 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 |
| ^1B1 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 |
| ^3B1 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 |
| ^3B1 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 |
| ^1B2 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 |
| ^1B2 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 |
| ^3B2 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 |
| ^3B2 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5169242 | 14.06622 | 113451.750 | 95.40 |
| ^1A2 | 2 | 0.5206457 | 14.16749 | 114268.524 | 95.58 |
| ^1A2 | 3 | 0.5610800 | 15.26776 | 123142.819 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5063388 | 13.77818 | 111128.524 | 98.84 |
| ^3A2 | 2 | 0.5215611 | 14.19240 | 114469.422 | 98.63 |
| ^3A2 | 3 | 0.5370041 | 14.61263 | 117858.784 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8581404748
2 ^1A1 -459.8355437338
3 ^1A1 -459.8126046900
1 ^3A1 -459.8883304551
2 ^3A1 -459.8724991396
3 ^3A1 -459.8687124032
1 ^1B1 -460.0087312331
2 ^1B1 -459.9382981992
3 ^1B1 -459.8890235645
1 ^3B1 -460.0199621763
2 ^3B1 -459.9723595908
3 ^3B1 -459.8969117522
1 ^1B2 -460.0087312331
2 ^1B2 -459.9382981992
3 ^1B2 -459.8890235645
1 ^3B2 -460.0199621763
2 ^3B2 -459.9723595908
3 ^3B2 -459.8969117522
1 ^1A2 -459.8581442618
2 ^1A2 -459.8544227626
3 ^1A2 -459.8139885027
1 ^3A2 -459.8687296568
2 ^3A2 -459.8535074039
3 ^3A2 -459.8380643376
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 40712.119 44977.599
Date and time (Linux) : Thu Jan 23 07:39:42 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 18 minutes 36 seconds
Total wall time used in DALTON: 12 hours 29 minutes 39 seconds
Date and time (Linux) : Thu Jan 23 07:39:42 2020
Host name : nazare092.cluster
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