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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:04:33 2020
Host name : nazare074.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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 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 -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.86 seconds
Total CPU time used in HERMIT: 2.18 seconds
Total wall time used in HERMIT: 0.56 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
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
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 19:04:34 2020
Host name : nazare074.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 0.79 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -458.962048599 2.89D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998658
@ MULPOP H 0.65; Cl -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.309901767 7.26D-01 -3.48D-01 5 2 2 0
Virial theorem: -V/T = 1.990775
@ MULPOP H -0.20; Cl 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -459.329955411 1.59D-01 -2.01D-02 5 2 2 0
Virial theorem: -V/T = 1.993084
@ MULPOP H -0.26; Cl 0.26;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.332215359 3.87D-02 -2.26D-03 5 2 2 0
Virial theorem: -V/T = 1.992764
@ MULPOP H -0.28; Cl 0.28;
-----------------------------------------------------------------------------
@ 5 -459.332395185 6.61D-03 -1.80D-04 5 2 2 0
Virial theorem: -V/T = 1.992782
@ MULPOP H -0.28; Cl 0.28;
-----------------------------------------------------------------------------
@ 6 -459.332401969 1.64D-03 -6.78D-06 5 2 2 0
Virial theorem: -V/T = 1.992779
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 7 -459.332402410 3.18D-04 -4.40D-07 5 2 2 0
Virial theorem: -V/T = 1.992780
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 8 -459.332402424 7.56D-05 -1.39D-08 5 2 2 0
Virial theorem: -V/T = 1.992779
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 9 -459.332402424 6.60D-06 -5.17D-10 5 2 2 0
Virial theorem: -V/T = 1.992780
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 10 -459.332402424 6.60D-07 -4.04D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.332402424026 6.60D-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 -104.80057092 -10.57965041 -8.06275458 -1.30550477 -0.71658796
0.11853138 0.22641974 0.31883564 0.50790323 0.52475884
0.72922788 0.93993108 0.95425373 1.26803975 1.45681849
1.51254474 1.70778119 1.81505782 2.17203424 2.32434712
2.59768018 2.66378736 3.08106599 3.87671531 3.92620771
2 B1 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
8.17575284 9.18348053
3 B2 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
8.17575284 9.18348053
4 A2 0.50790323 1.45681849 1.51254474 2.66378736 3.92620771
3.99251827 4.19842290 4.65959941 7.71986449 8.69410700
9.39879766
E(LUMO) : 0.11853138 au (symmetry 1)
- E(HOMO) : -0.49491470 au (symmetry 3)
------------------------------------------
gap : 0.61344608 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.347 0.353
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.332402424026
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.409325500949
@ Final gradient norm: 0.000000659674
Date and time (Linux) : Wed Jan 22 19:04:34 2020
Host name : nazare074.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 0.0463 0.0972 -1.2149 -0.9070 -0.1198 -0.3401
2 H :s -0.0014 -0.0037 0.0081 0.0150 -0.0514 -1.2308 -3.5845
3 H :s -0.0004 -0.0389 -0.0552 0.4946 0.3156 -1.3991 -19.8373
4 H :s 0.0000 -0.0145 -0.0279 0.3606 0.2875 5.1687 -1.0969
5 H :pz 0.0003 0.0038 0.0056 -0.0024 0.0132 0.1240 0.0240
6 H :pz -0.0014 0.0021 0.0213 -0.1386 -0.1639 -0.9705 -1.3352
7 H :pz -0.0001 -0.0030 0.0015 -0.0263 0.0003 0.0678 -4.3411
11 H :dxx -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
12 H :dyy -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
13 H :dzz -0.0002 0.0004 0.0041 -0.0221 -0.0175 -0.0092 -0.3187
14 H :fxxz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
15 H :fyyz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
16 H :fzzz 0.0001 0.0004 0.0001 0.0046 0.0085 0.0587 0.0273
17 Cl :s -1.0001 0.0004 0.0000 0.0003 0.0002 -0.0025 0.0005
18 Cl :s -0.0011 1.0109 -0.0124 0.0177 0.0068 -0.0525 0.0160
19 Cl :s -0.0025 0.0381 0.0141 -0.8732 0.4156 -0.3672 0.1767
20 Cl :s -0.0000 -0.0184 -0.0297 0.1283 0.1690 2.0744 -0.6241
21 Cl :s 0.0028 0.0294 0.0008 0.1179 -0.0135 2.2537 18.6164
22 Cl :s 0.0006 -0.0043 -0.0054 0.1007 0.1299 -11.1309 0.2398
23 Cl :pz 0.0030 0.0014 -0.9703 -0.0253 -0.0199 -0.1528 0.0708
24 Cl :pz 0.0098 0.0477 0.0888 0.3989 0.8845 -0.4640 0.4935
25 Cl :pz -0.0065 -0.0187 -0.0199 -0.0977 -0.0651 0.4641 -2.2877
26 Cl :pz -0.0057 -0.0418 -0.0658 -0.2156 -0.2351 -3.1462 -6.0924
27 Cl :pz -0.0022 -0.0113 -0.0193 -0.0819 -0.1027 1.7599 -2.9964
28 Cl :dxx 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
29 Cl :dyy 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
30 Cl :dzz 0.0003 -0.0016 0.0012 -0.0467 -0.0573 0.0118 -0.0770
31 Cl :dxx -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
32 Cl :dyy -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
33 Cl :dzz 0.0002 -0.0150 -0.0198 0.1059 0.1430 0.7043 0.8686
34 Cl :dxx 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
35 Cl :dyy 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
36 Cl :dzz 0.0001 0.0002 0.0017 -0.0080 -0.0183 1.2533 2.6028
37 Cl :fxxz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
38 Cl :fyyz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
39 Cl :fzzz 0.0002 0.0013 0.0020 0.0033 0.0008 -0.0254 -0.0728
40 Cl :fxxz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
41 Cl :fyyz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
42 Cl :fzzz 0.0000 0.0013 0.0026 0.0114 0.0164 0.2717 -0.3825
43 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
44 Cl :g500 0.0001 -0.0019 -0.0016 0.0082 0.0107 0.0216 0.0095
45 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
46 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
47 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
48 Cl :g500 0.0000 0.0007 0.0014 -0.0111 -0.0136 -0.0030 -0.0385
Orbital 8 9 10 11 12 13 14
1 H :s 0.2160 -0.0000 -0.0845 0.8297 -1.0255 -1.1211 -0.9429
2 H :s -3.5291 -0.0000 -0.8827 -10.7236 -13.8490 -3.1426 -5.2967
3 H :s -10.3532 -0.0000 10.5993 -54.0315 -51.1872 0.4572 -50.6952
4 H :s 4.8690 -0.0000 6.7302 -0.4529 3.2738 1.0905 -5.3315
5 H :pz 0.1270 -0.0000 0.3096 0.5636 0.6093 0.5813 0.0440
6 H :pz -1.7217 0.0000 -1.8168 -4.5769 -6.7256 -1.5421 -0.8064
7 H :pz -2.8638 -0.0000 3.1850 -8.4185 -12.3871 4.0491 -14.0087
8 H :dxx 0.0010 -0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
9 H :dyy 0.0010 0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
10 H :dzz -0.0402 0.0000 -0.0047 -0.0119 -0.1129 -0.0361 -0.0290
11 H :dxx -0.2135 0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
12 H :dyy -0.2135 -0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
13 H :dzz -0.4980 0.0000 0.1139 -0.4468 -1.8108 -0.1541 -1.2450
14 H :fxxz 0.0544 0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
15 H :fyyz 0.0544 -0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
16 H :fzzz 0.0431 -0.0000 0.1284 0.2627 0.2233 0.1903 -0.0271
17 Cl :s -0.0110 0.0000 -0.0090 0.0079 -0.0169 -0.0033 0.0260
18 Cl :s -0.1895 0.0000 -0.1518 0.1480 -0.3135 -0.0521 0.5295
19 Cl :s -0.3338 0.0000 -0.0939 0.4665 -1.2900 -0.0881 1.9438
20 Cl :s 5.1078 -0.0000 8.0210 -6.0850 8.7867 -0.7308 -19.9035
21 Cl :s 12.6739 0.0000 -10.6828 51.6690 48.0292 1.1680 66.5599
22 Cl :s -22.6967 0.0000 -24.5776 3.8932 -24.2318 -1.7639 28.0714
23 Cl :pz -0.0624 -0.0000 -0.3028 -0.4325 -0.2332 -0.4429 0.1987
24 Cl :pz -0.0317 -0.0000 -1.3044 -1.8488 -1.1635 -1.2548 0.4547
25 Cl :pz -1.2028 0.0000 1.3552 0.4550 -4.0808 6.9312 -2.7077
26 Cl :pz -6.1753 -0.0000 -0.7712 -33.4539 -29.6068 -22.8147 -19.9427
27 Cl :pz 1.6608 0.0000 4.0206 -2.1581 0.3090 1.5462 -4.0338
28 Cl :dxx 0.0555 -0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
29 Cl :dyy 0.0555 0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
30 Cl :dzz 0.2517 -0.0000 -0.0246 0.0935 0.1816 0.1715 -0.3664
31 Cl :dxx 0.4880 -0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
32 Cl :dyy 0.4880 0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
33 Cl :dzz 1.0854 -0.0000 1.8381 1.1605 3.4172 -0.6786 -2.8228
34 Cl :dxx 3.2723 -0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
35 Cl :dyy 3.2723 0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
36 Cl :dzz 4.4170 0.0000 1.2838 6.9849 11.0435 2.4360 1.7841
37 Cl :fxxz 0.0391 0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
38 Cl :fyyz 0.0391 -0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
39 Cl :fzzz -0.0238 -0.0000 -0.0337 -0.1578 -0.1085 0.1180 0.0292
40 Cl :fxxz 0.2019 0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
41 Cl :fyyz 0.2019 -0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
42 Cl :fzzz 0.0497 0.0000 0.6701 0.6010 0.1531 1.9261 -0.6709
43 Cl :g500 0.0221 0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
44 Cl :g500 0.0442 -0.0000 0.0923 -0.0946 0.1000 -0.0259 -0.1706
45 Cl :g500 0.0566 0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
46 Cl :g500 0.0221 -0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
47 Cl :g500 0.0566 -0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
48 Cl :g500 0.0450 0.0000 -0.0154 0.0189 0.0147 0.1294 -0.0656
Orbital 15
11 H :dxx 0.1111
12 H :dyy -0.1111
14 H :fxxz 0.0139
15 H :fyyz -0.0139
28 Cl :dxx 0.4521
29 Cl :dyy -0.4521
31 Cl :dxx -0.8268
32 Cl :dyy 0.8268
34 Cl :dxx -0.5256
35 Cl :dyy 0.5256
40 Cl :fxxz 0.0848
41 Cl :fyyz -0.0848
43 Cl :g500 0.1484
45 Cl :g500 0.1295
46 Cl :g500 -0.1484
47 Cl :g500 -0.1295
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
2 H :px 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
3 H :px -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
4 H :dxz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
5 H :dxz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
6 H :fxxx 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
7 H :fxyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
8 H :fxzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
9 Cl :px -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
10 Cl :px 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
11 Cl :px -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
12 Cl :px -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
13 Cl :px -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
14 Cl :dxz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
15 Cl :dxz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
16 Cl :dxz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
17 Cl :fxxx 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
18 Cl :fxyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
19 Cl :fxzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
20 Cl :fxxx 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
21 Cl :fxyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
22 Cl :fxzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.9266 0.2017 -1.5043 -0.1512
2 H :px -0.0000 6.0445 -0.3940 4.1141 -4.6101
3 H :px -0.0000 6.6282 0.2244 -3.2232 -3.7472
4 H :dxz 0.0000 0.0931 0.0566 -0.1003 -0.2009
5 H :dxz -0.0000 1.6038 0.4044 -2.4213 -2.4240
6 H :fxxx -0.0024 -0.3148 0.0584 -0.5235 -0.0984
7 H :fxyy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
8 H :fxzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
9 Cl :px 0.0000 0.6921 0.8882 0.5660 -1.0592
10 Cl :px 0.0000 2.3828 4.2465 2.0982 -3.4031
11 Cl :px -0.0000 -2.6741 -11.4511 -1.9886 6.0142
12 Cl :px 0.0000 -7.9083 30.2083 10.8376 2.2281
13 Cl :px -0.0000 -0.8475 -2.6308 -0.7391 1.0776
14 Cl :dxz -0.0000 -0.0327 -0.0302 0.5635 0.0823
15 Cl :dxz 0.0000 2.4150 0.5999 -3.6471 -3.0703
16 Cl :dxz -0.0000 3.4930 -0.0536 -0.6855 -1.0747
17 Cl :fxxx -0.0209 0.0471 -0.1616 -0.1253 -0.0063
18 Cl :fxyy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
19 Cl :fxzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
20 Cl :fxxx 0.2169 0.5306 -4.1222 -1.2210 0.0811
21 Cl :fxyy -0.6508 0.5306 -4.1222 -1.2210 0.0811
22 Cl :fxzz -0.0000 -1.6630 -4.0151 -1.6038 1.4607
23 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
24 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
2 H :py 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
3 H :py -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
4 H :dyz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
5 H :dyz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
6 H :fxxy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
7 H :fyyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
8 H :fyzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
9 Cl :py -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
10 Cl :py 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
11 Cl :py -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
12 Cl :py -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
13 Cl :py -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
14 Cl :dyz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
15 Cl :dyz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
16 Cl :dyz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
17 Cl :fxxy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
18 Cl :fyyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
19 Cl :fyzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
20 Cl :fxxy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
21 Cl :fyyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
22 Cl :fyzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.9266 0.2017 -1.5043 -0.1512
2 H :py -0.0000 6.0445 -0.3940 4.1141 -4.6101
3 H :py 0.0000 6.6282 0.2244 -3.2232 -3.7472
4 H :dyz 0.0000 0.0931 0.0566 -0.1003 -0.2009
5 H :dyz -0.0000 1.6038 0.4044 -2.4213 -2.4240
6 H :fxxy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
7 H :fyyy -0.0024 -0.3148 0.0584 -0.5235 -0.0984
8 H :fyzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
9 Cl :py 0.0000 0.6921 0.8882 0.5660 -1.0592
10 Cl :py 0.0000 2.3828 4.2465 2.0982 -3.4031
11 Cl :py -0.0000 -2.6741 -11.4511 -1.9886 6.0142
12 Cl :py -0.0000 -7.9083 30.2083 10.8376 2.2281
13 Cl :py -0.0000 -0.8475 -2.6308 -0.7391 1.0776
14 Cl :dyz 0.0000 -0.0327 -0.0302 0.5635 0.0823
15 Cl :dyz -0.0000 2.4150 0.5999 -3.6471 -3.0703
16 Cl :dyz 0.0000 3.4930 -0.0536 -0.6855 -1.0747
17 Cl :fxxy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
18 Cl :fyyy -0.0209 0.0471 -0.1616 -0.1253 -0.0063
19 Cl :fyzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
20 Cl :fxxy -0.6508 0.5306 -4.1222 -1.2210 0.0811
21 Cl :fyyy 0.2169 0.5306 -4.1222 -1.2210 0.0811
22 Cl :fyzz 0.0000 -1.6630 -4.0151 -1.6038 1.4607
23 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
24 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0052 0.0058 0.0105 -0.0805 0.0000 0.0058 -0.0870
2 H :dxy -0.0479 -0.2221 -0.3300 2.6993 0.0000 0.1166 -0.5591
3 H :fxyz -0.0051 -0.0277 -0.0268 0.2736 0.0000 0.0307 -0.0795
4 Cl :dxy 0.1427 -0.9042 0.0724 -0.2581 0.0000 -0.3646 -0.0084
5 Cl :dxy 0.1076 1.6535 -0.0485 -0.6027 -0.0000 -2.5288 0.0757
6 Cl :dxy 0.9777 1.0512 -0.0273 -0.3433 0.0000 -0.6133 0.0106
7 Cl :fxyz -0.0071 -0.0178 0.0615 0.2771 0.0000 0.0758 0.9543
8 Cl :fxyz -0.0415 -0.1696 -1.2264 1.3541 -0.0000 0.0282 -0.8714
9 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 -0.2887 0.4510 -0.0345
10 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 0.2887 0.4510 -0.0345
11 Cl :g500 -0.0029 -0.2590 0.0901 -0.3213 0.0000 0.2604 0.4889
Orbital 8 9 10
1 H :dxy 0.1211 -0.5338 0.1503
2 H :dxy 2.3294 2.2580 0.3639
3 H :fxyz 0.3860 1.5620 0.2456
4 Cl :dxy 0.0745 0.4428 -7.3323
5 Cl :dxy -0.8218 -4.2011 25.2033
6 Cl :dxy -0.1482 -0.1326 -0.3503
7 Cl :fxyz 1.1434 0.9123 0.2568
8 Cl :fxyz 0.7642 0.7078 0.1144
9 Cl :g500 0.0821 0.3464 -2.5801
10 Cl :g500 0.0821 0.3464 -2.5801
11 Cl :g500 -1.0941 -0.0277 -2.7207
Total CPU time used in SIRIUS : 1.41 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Wed Jan 22 19:04:34 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -459.6967284272231495
Iter. 1: Coupled cluster CC2 energy : -459.6966994763783987
Iter. 2: Coupled cluster CC2 energy : -459.6978555694483362
Iter. 3: Coupled cluster CC2 energy : -459.6979309986159024
Iter. 4: Coupled cluster CC2 energy : -459.6978825736185854
Iter. 5: Coupled cluster CC2 energy : -459.6978848799348043
Iter. 6: Coupled cluster CC2 energy : -459.6978859921173353
Iter. 7: Coupled cluster CC2 energy : -459.6978858747551726
Iter. 8: Coupled cluster CC2 energy : -459.6978858383836268
Iter. 9: Coupled cluster CC2 energy : -459.6978858424792520
CC2 energy converged to within 0.10D-07 is -459.697885842479
Final 2-norm of the CC vector function: 1.77045061D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total MP2 energy: -459.6967284272
Total CC2 energy: -459.6978858425
+--------------------------------------------+
! 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.239
Start vector guessed from diagonal
... selected element no.285
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 0.5254900900 14.2993127376
2 0.5674440091 15.4409369490
3 0.5732499475 15.5989245705
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.172395752477939
@@ 1 2 -459.130441833390478
@@ 1 3 -459.124635894950700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6734 %
Double Excitation Contribution : 2.3266 %
||T1||/||T2|| : 6.4793
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 | | -0.693556 |
| 3 3 | 1 2 | 285 | | 0.693556 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047628 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9660 %
Double Excitation Contribution : 3.0340 %
||T1||/||T2|| : 5.6533
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 | | -0.517511 |
| 1 1 | 2 5 | 174 | | -0.211569 |
| 2 2 | 1 2 | 239 | | 0.557003 |
| 3 3 | 1 2 | 285 | | 0.557003 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036001 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036001 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040793 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.063152 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6561 %
Double Excitation Contribution : 4.3439 %
||T1||/||T2|| : 4.6926
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 | | 0.818491 |
| 2 2 | 1 2 | 239 | | 0.342798 |
| 3 3 | 1 2 | 285 | | 0.342798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.051164 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
--------------------------
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.239
Start vector guessed from diagonal
... selected element no.285
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 0.4924941782 13.4014483031
2 0.5135759798 13.9751133078
3 0.5250970070 14.2886164063
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.205391664318313
@@ 1 2 -459.184309862661735
@@ 1 3 -459.172788835429969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4227 %
Double Excitation Contribution (+/-): 0.2341 % / 0.3432 %
||T1||/||T2|| : 13.1235
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 | | 0.666805 |
| 3 3 | 1 2 | 285 | | 0.666805 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.1857 % / 0.5676 %
||T1||/||T2|| : 11.4781
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 | | 0.692330 |
| 3 3 | 1 2 | 285 | | -0.692330 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4722 %
Double Excitation Contribution (+/-): 0.1566 % / 0.3712 %
||T1||/||T2|| : 13.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.660777 |
| 3 3 | 2 2 | 286 | | -0.660777 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003137 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004620 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003414 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003276 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004583 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.005832 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003195 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004484 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.003369 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.002961 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003083 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006323 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003243 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.002960 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003803 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003011 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003729 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003979 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003342 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.002992 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003221 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004312 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003534 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003995 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003266 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003003 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003049 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003137 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004620 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003414 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003276 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004583 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.005832 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003195 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004484 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.003369 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.002961 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003083 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006323 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003243 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.002960 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003803 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003011 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003729 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003979 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003342 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | 0.002992 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003221 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004312 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003534 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003995 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003266 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003003 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003049 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009824 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002978 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003288 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004931 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007600 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004554 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007142 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004729 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003003 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004554 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007142 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006824 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003344 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003919 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004490 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006824 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003344 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003919 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003660 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004729 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003003 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003660 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004490 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009824 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002978 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003288 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004931 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003689 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004022 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004380 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003162 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004589 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010481 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003017 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005011 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007598 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003290 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004537 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006622 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.003260 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004583 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010481 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005011 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.002992 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007598 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004537 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003003 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006622 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003641 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.002926 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009996 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.002926 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003244 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.009996 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003244 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003641 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003689 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004022 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004380 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004583 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010481 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005011 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.002992 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007598 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004537 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003003 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006622 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003162 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004589 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010481 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003017 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005011 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007598 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003290 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004537 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006622 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.003260 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003641 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.002906
*******************************************************************************
--------------------------
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 0.3794170544 10.3244632421
2 0.4562831822 12.4160969794
3 0.5158285038 14.0364076042
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.318468788114671
@@ 2 2 -459.241602660280535
@@ 2 3 -459.182057338649031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9977 %
Double Excitation Contribution : 3.0023 %
||T1||/||T2|| : 5.6840
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 | | 0.962622 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077160 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3307 %
Double Excitation Contribution : 2.6693 %
||T1||/||T2|| : 6.0385
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 | | 0.869619 |
| 1 2 | 3 2 | 161 | | -0.374857 |
| 1 2 | 5 2 | 163 | | 0.199652 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043712 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046230 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.054754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2067 %
Double Excitation Contribution : 2.7933 %
||T1||/||T2|| : 5.8991
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 | | 0.431280 |
| 1 2 | 3 2 | 161 | | 0.836746 |
| 1 2 | 5 2 | 163 | | -0.209642 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051369 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.034400 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033427
*******************************************************************************
--------------------------
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 0.3687906294 10.0353035092
2 0.4250932355 11.5673753575
3 0.4996761477 13.5968796370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.329095213096593
@@ 2 2 -459.272792606934729
@@ 2 3 -459.198209694730167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1335 %
Double Excitation Contribution (+/-): 0.2367 % / 0.6297 %
||T1||/||T2|| : 10.6963
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 | | 0.947812 |
| 1 2 | 3 2 | 161 | | -0.268843 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029470 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021110 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3360 %
Double Excitation Contribution (+/-): 0.1649 % / 0.4991 %
||T1||/||T2|| : 12.2315
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 | | 0.735846 |
| 1 2 | 3 2 | 161 | | -0.531737 |
| 1 2 | 5 2 | 163 | | 0.308357 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.016711 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.020742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2215 % / 0.6208 %
||T1||/||T2|| : 10.8505
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 | | 0.635180 |
| 1 2 | 3 2 | 161 | | 0.709088 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.018645 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021153 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
*******************************************************************************
--------------------------
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 0.3794170544 10.3244632421
2 0.4562831822 12.4160969794
3 0.5158285038 14.0364076042
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.318468788114671
@@ 3 2 -459.241602660280478
@@ 3 3 -459.182057338649088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9977 %
Double Excitation Contribution : 3.0023 %
||T1||/||T2|| : 5.6840
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 | | 0.962622 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077160 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3307 %
Double Excitation Contribution : 2.6693 %
||T1||/||T2|| : 6.0385
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 | | 0.869619 |
| 1 3 | 3 2 | 183 | | -0.374857 |
| 1 3 | 5 2 | 185 | | 0.199652 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043712 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.054754 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2067 %
Double Excitation Contribution : 2.7933 %
||T1||/||T2|| : 5.8991
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 | | 0.431280 |
| 1 3 | 3 2 | 183 | | 0.836746 |
| 1 3 | 5 2 | 185 | | -0.209642 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039355 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.034400 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033427
*******************************************************************************
--------------------------
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 0.3687906294 10.0353035092
2 0.4250932355 11.5673753575
3 0.4996761477 13.5968796370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.329095213096593
@@ 3 2 -459.272792606934956
@@ 3 3 -459.198209694729883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1335 %
Double Excitation Contribution (+/-): 0.2367 % / 0.6297 %
||T1||/||T2|| : 10.6963
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 | | 0.947812 |
| 1 3 | 3 2 | 183 | | -0.268843 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029470 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027826 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3360 %
Double Excitation Contribution (+/-): 0.1649 % / 0.4991 %
||T1||/||T2|| : 12.2315
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 | | 0.735846 |
| 1 3 | 3 2 | 183 | | -0.531737 |
| 1 3 | 5 2 | 185 | | 0.308357 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.016711 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.020742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2215 % / 0.6208 %
||T1||/||T2|| : 10.8505
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 | | 0.635180 |
| 1 3 | 3 2 | 183 | | 0.709088 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021153 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024125 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.018645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5254901553 14.2993145135
2 0.5290625250 14.3965236385
3 0.5858107222 15.9407206361
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.172395687213566
@@ 4 2 -459.168823317493263
@@ 4 3 -459.112075120280565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1746 %
Double Excitation Contribution : 2.8254 %
||T1||/||T2|| : 5.8646
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 | | 0.691783 |
| 3 2 | 1 2 | 79 | | 0.691782 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050259 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044750 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044750 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3158 %
Double Excitation Contribution : 2.6842 %
||T1||/||T2|| : 6.0213
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 | | 0.690473 |
| 3 2 | 1 2 | 79 | | -0.690473 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042032 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042032 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042032 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution : 2.3271 %
||T1||/||T2|| : 6.4786
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 | | 0.691200 |
| 3 2 | 2 2 | 80 | | -0.691206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007198 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007198 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009319 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008744 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009319 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008744 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008286 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023007 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011725 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010948 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023007 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010948 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008423 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011647 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019067 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008038 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.009479 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.013858 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019067 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009479 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013858 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023006 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019068 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010948 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009479 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013858 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008423 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008286 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011647 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023006 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019068 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011724 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008037 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010948 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.009479 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.013858 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.006303 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008732 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.012841 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007633 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007799 |
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006218 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007799 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.006303 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.006303 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008733 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006218 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008733 |
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006217 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.006303 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008732 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.012841 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007633 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.012841 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.012841 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006217 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007633 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007633 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007603 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010225 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011489 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008956 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007603 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008057 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.009426 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016331 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011395 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009156 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013015 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007323 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011797 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011882 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007078 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011489 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021310 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011016 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011363 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013015 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007632 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007996 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008193 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007337 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011883 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007078 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011488 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007603 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011882 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.010708 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006562 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007078 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.012772 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009275 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013015 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010761 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010005 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008117 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013015 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010226 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011489 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008956 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007603 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011016 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011362 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013015 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007632 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008057 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.009426 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010761 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010005 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008117 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013015 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013015 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011797 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.012773 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007996 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008193 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007323 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011882 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.010708 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006562 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007078 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009274 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013015 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021312 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016330 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011394 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009156 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.006102
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5135765981 13.9751301308
2 0.5302574345 14.4290387804
3 0.5579875011 15.1836122761
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.184309244428675
@@ 4 2 -459.167628407976395
@@ 4 3 -459.139898341406138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.1857 % / 0.5676 %
||T1||/||T2|| : 11.4782
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 | | 0.692330 |
| 3 2 | 1 2 | 79 | | 0.692328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019363 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1346 %
Double Excitation Contribution (+/-): 0.1964 % / 0.6690 %
||T1||/||T2|| : 10.7028
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 | | 0.697830 |
| 3 2 | 1 2 | 79 | | -0.697828 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024071 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4197 %
||T1||/||T2|| : 13.5357
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 | | 0.689719 |
| 3 2 | 2 2 | 80 | | 0.689678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003650 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003649 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004582 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004274 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004582 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004275 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003048 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004290 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006210 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002994 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004004 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004208 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010708 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005254 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005195 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003391 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003364 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003309 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004186 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008105 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004484 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006134 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004208 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010708 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004188 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008107 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005254 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004484 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006134 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003048 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004290 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006210 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005197 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002994 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003391 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004005 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003364 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003309 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003238 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005011 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003598 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004806 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003598 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003417 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004636 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003031 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004203 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003417 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004765 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004636 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006186 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003803 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003817 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004806 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006342 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006186 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003239 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004763 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003031 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003803 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004047 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005011 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003226 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003817 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004866 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004969 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003367 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005607 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004376 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003725 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003294 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003818 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | 0.002952 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004524 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006379 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005603 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004506 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003380 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004530 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003415 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010650 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003931 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005244 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004373 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003279 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003823 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003136 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003985 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003562 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003134 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005606 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003600 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005266 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005837 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005233 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003206 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003494 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006100 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004107 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003671 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004495 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006396 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003384 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004943 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003982 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003254 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003134 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003416 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004868 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004972 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003368 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005609 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004376 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003725 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003932 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005245 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004373 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003295 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003819 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | 0.002952 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004524 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004944 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003982 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003254 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003384 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004530 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005607 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006101 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003279 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003823 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003137 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003985 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003380 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005267 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005837 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005233 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003206 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003495 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004495 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006396 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010652 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004108 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006380 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003671 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003600 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005603 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004506 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002947
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 : -459.6978858424792520
Iter. 1: Coupled cluster CCSD energy : -459.7072163065226391
Iter. 2: Coupled cluster CCSD energy : -459.7113918488100239
Iter. 3: Coupled cluster CCSD energy : -459.7113062167235853
Iter. 4: Coupled cluster CCSD energy : -459.7112802004999708
Iter. 5: Coupled cluster CCSD energy : -459.7112865135995889
Iter. 6: Coupled cluster CCSD energy : -459.7112859446692710
Iter. 7: Coupled cluster CCSD energy : -459.7112859371321747
CCSD energy converged to within 0.10D-07 is -459.711285937132
Final 2-norm of the CC vector function: 8.79807525D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.6978858425
Total CCSD energy: -459.7112859371
+--------------------------------------------+
! 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 0.5226533801 14.2221219335
2 0.5644058014 15.3582631124
3 0.5691443276 15.4872049693
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.188632557071628
@@ 1 2 -459.146880135726917
@@ 1 3 -459.142141609531052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8737 %
Double Excitation Contribution : 3.1263 %
||T1||/||T2|| : 5.5666
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 | | -0.690389 |
| 3 3 | 1 2 | 285 | | 0.690389 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053169 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1706 %
Double Excitation Contribution : 4.8294 %
||T1||/||T2|| : 4.4392
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 | | -0.790032 |
| 2 2 | 1 2 | 239 | | 0.351762 |
| 3 3 | 1 2 | 285 | | 0.351762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.046860 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052438 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.046240 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052438 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.046240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9063 %
Double Excitation Contribution : 5.0937 %
||T1||/||T2|| : 4.3165
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 | | 0.535545 |
| 1 1 | 2 5 | 174 | | -0.242672 |
| 2 2 | 1 2 | 239 | | 0.540084 |
| 3 3 | 1 2 | 285 | | 0.540084 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.060304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045139
--------------------------
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 0.4911728075 13.3654919794
2 0.5116016531 13.9213891438
3 0.5218737379 14.2009067922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.220113129593585
@@ 1 2 -459.199684284075488
@@ 1 3 -459.189412199191850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2948 %
Double Excitation Contribution (+/-): 0.2678 % / 0.4374 %
||T1||/||T2|| : 11.8660
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 | | 0.663383 |
| 3 3 | 1 2 | 285 | | 0.663383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0766 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7545 %
||T1||/||T2|| : 10.3586
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 | | 0.690543 |
| 3 3 | 1 2 | 285 | | -0.690543 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1668 % / 0.5410 %
||T1||/||T2|| : 11.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.656874 |
| 3 3 | 2 2 | 286 | | -0.656874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003781 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003371 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004182 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004657 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004152 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004234 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007219 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003950 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.005061 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004087 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.003648 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007568 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003371 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003409 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003401 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.005560 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003928 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004699 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.003892 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003529 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005302 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003601 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003630 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005097 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004109 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004848 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003467 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003781 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003371 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004182 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004657 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004152 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004234 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007219 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003950 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.005061 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004087 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.003648 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007568 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003371 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003409 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003401 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.005560 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003928 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004699 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.003892 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003529 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005302 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003601 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003630 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005097 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004109 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004848 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003467 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012530 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005807 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008674 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005672 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007961 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004546 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005672 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007961 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007355 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003422 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004064 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004830 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007355 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003422 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004064 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003740 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004546 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003740 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004830 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012530 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005807 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003701 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003780 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005102 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003998 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005391 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012621 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003859 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006503 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010287 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003806 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.005964 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008046 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004077 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004234 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012621 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006503 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010287 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005964 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008046 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003746 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010417 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003454 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010417 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003454 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003746 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003701 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003780 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005102 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004234 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012621 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006503 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010287 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005964 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008046 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003998 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005391 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012621 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003859 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006503 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010287 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003806 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.005964 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008046 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004077 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003746 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
*******************************************************************************
--------------------------
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 0.3786482581 10.3035432313
2 0.4533272074 12.3356608144
3 0.5127210510 13.9518495112
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.332637679042136
@@ 2 2 -459.257958729695531
@@ 2 3 -459.198564886134136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3850 %
Double Excitation Contribution : 3.6150 %
||T1||/||T2|| : 5.1636
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 | | 0.957413 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080971 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | 0.038519 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4428 %
Double Excitation Contribution : 3.5572 %
||T1||/||T2|| : 5.2069
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 | | 0.856659 |
| 1 2 | 3 2 | 161 | | -0.384815 |
| 1 2 | 5 2 | 163 | | 0.207211 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043326 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049160 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
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 | | 0.444462 |
| 1 2 | 3 2 | 161 | | 0.822148 |
| 1 2 | 5 2 | 163 | | -0.211042 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058206 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
*******************************************************************************
--------------------------
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 0.3677310874 10.0064719048
2 0.4225131702 11.4971682081
3 0.4975109591 13.5379618577
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.343554849748216
@@ 2 2 -459.288772766931629
@@ 2 3 -459.213774977996309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0015 %
Double Excitation Contribution (+/-): 0.2177 % / 0.7808 %
||T1||/||T2|| : 9.9573
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 | | 0.943481 |
| 1 2 | 3 2 | 161 | | -0.279647 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031297 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020028 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1592 % / 0.6832 %
||T1||/||T2|| : 10.8498
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 | | 0.729210 |
| 1 2 | 3 2 | 161 | | -0.531852 |
| 1 2 | 5 2 | 163 | | 0.314087 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9780 %
Double Excitation Contribution (+/-): 0.2082 % / 0.8138 %
||T1||/||T2|| : 9.8410
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 | | 0.639203 |
| 1 2 | 3 2 | 161 | | 0.702552 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022121 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020219
*******************************************************************************
--------------------------
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 0.3786482581 10.3035432313
2 0.4533272074 12.3356608144
3 0.5127210510 13.9518495113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.332637679041682
@@ 3 2 -459.257958729695645
@@ 3 3 -459.198564886133340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3850 %
Double Excitation Contribution : 3.6150 %
||T1||/||T2|| : 5.1636
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 | | 0.957413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080971 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | 0.038519 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4428 %
Double Excitation Contribution : 3.5572 %
||T1||/||T2|| : 5.2069
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 | | 0.856659 |
| 1 3 | 3 2 | 183 | | -0.384815 |
| 1 3 | 5 2 | 185 | | 0.207211 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043326 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058854 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
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 | | 0.444462 |
| 1 3 | 3 2 | 183 | | 0.822148 |
| 1 3 | 5 2 | 185 | | -0.211042 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042385 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
*******************************************************************************
--------------------------
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 0.3677310874 10.0064719048
2 0.4225131702 11.4971682081
3 0.4975109591 13.5379618577
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.343554849747818
@@ 3 2 -459.288772766930663
@@ 3 3 -459.213774977996252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0015 %
Double Excitation Contribution (+/-): 0.2177 % / 0.7808 %
||T1||/||T2|| : 9.9573
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 | | 0.943481 |
| 1 3 | 3 2 | 183 | | -0.279647 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031297 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028451 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1592 % / 0.6832 %
||T1||/||T2|| : 10.8498
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 | | 0.729210 |
| 1 3 | 3 2 | 183 | | -0.531852 |
| 1 3 | 5 2 | 185 | | 0.314087 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9780 %
Double Excitation Contribution (+/-): 0.2082 % / 0.8138 %
||T1||/||T2|| : 9.8410
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 | | 0.639203 |
| 1 3 | 3 2 | 183 | | 0.702552 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022121 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020219
*******************************************************************************
--------------------------
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 0.5226533518 14.2221211636
2 0.5262592828 14.3202435370
3 0.5796989916 15.7744119866
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.188632585362257
@@ 4 2 -459.185026654380010
@@ 4 3 -459.131586945528795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2524 %
Double Excitation Contribution : 3.7476 %
||T1||/||T2|| : 5.0679
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 | | 0.688171 |
| 3 2 | 1 2 | 79 | | 0.688171 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057416 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048581 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048581 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4499 %
Double Excitation Contribution : 3.5501 %
||T1||/||T2|| : 5.2123
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 | | 0.686534 |
| 3 2 | 1 2 | 79 | | -0.686534 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045619 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045619 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045619 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4522 %
Double Excitation Contribution : 3.5478 %
||T1||/||T2|| : 5.2141
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 | | 0.686107 |
| 3 2 | 2 2 | 80 | | -0.686110 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008369 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009842 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008368 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009842 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009895 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027268 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015088 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007958 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014129 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027268 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014129 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011264 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015046 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025295 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012099 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012557 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016438 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025295 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012557 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016438 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027267 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025295 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014129 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012557 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016438 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011264 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009895 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015046 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027267 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025295 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015088 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012099 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007958 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014129 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012557 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016438 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008286 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012677 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.014815 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008978 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007767 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008286 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008286 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012677 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012677 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008286 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012677 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.014815 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007767 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008978 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.014815 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.014815 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007767 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008978 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008978 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009565 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013185 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019037 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009354 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011119 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009222 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009565 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008275 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010459 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018387 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011572 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009507 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018204 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013228 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017188 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010552 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019037 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009222 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009959 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028815 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015197 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013738 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018204 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011378 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008729 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008020 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017188 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010552 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019037 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009222 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009565 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017188 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014206 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008471 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010552 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013485 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009225 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018204 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010160 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008285 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008233 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018204 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009959 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013185 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019037 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009354 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011119 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009222 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009565 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015197 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013737 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018204 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011378 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008275 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010459 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010160 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008285 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008233 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018204 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018204 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013228 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013485 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008729 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017188 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014206 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008471 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010552 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009225 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018204 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028815 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018386 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011572 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009507 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.007534
*******************************************************************************
--------------------------
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 0.5116016727 13.9213896779
2 0.5269245610 14.3383466802
3 0.5539208129 15.0729520608
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.199684264448308
@@ 4 2 -459.184361376090294
@@ 4 3 -459.157365124265084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7544 %
||T1||/||T2|| : 10.3587
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 | | 0.690543 |
| 3 2 | 1 2 | 79 | | 0.690543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021551 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9012 %
Double Excitation Contribution (+/-): 0.1830 % / 0.9158 %
||T1||/||T2|| : 9.4871
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 | | 0.696722 |
| 3 2 | 1 2 | 79 | | -0.696722 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027561 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2390 %
Double Excitation Contribution (+/-): 0.1243 % / 0.6368 %
||T1||/||T2|| : 11.4193
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 | | 0.688148 |
| 3 2 | 2 2 | 80 | | 0.688143 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003761 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003761 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004594 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005058 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004594 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005058 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003799 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004845 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006628 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003874 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004750 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003867 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013624 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007098 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005438 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003607 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003891 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004459 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011806 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006232 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007752 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003867 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013624 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004459 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011806 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007098 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006232 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007752 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003799 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004845 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006628 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005438 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003874 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003607 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004750 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003891 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005419 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003650 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004977 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003650 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004761 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006859 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004374 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004761 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003909 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005354 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006859 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007514 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004092 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004630 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004977 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006151 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007514 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005066 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004092 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004166 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005419 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004630 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006374 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005252 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003824 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009761 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004726 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005527 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004669 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004965 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004190 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005300 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006893 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005857 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004873 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004803 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003838 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014389 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005182 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006493 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005868 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003707 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003811 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004597 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004137 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004652 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003527 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003666 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005253 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008849 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007170 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004253 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005333 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007005 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004396 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003528 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004696 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009220 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005043 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003682 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003527 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003839 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006374 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005252 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003824 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009761 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004726 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005527 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004669 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004965 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005182 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006493 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005868 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003707 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004190 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005300 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005043 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003682 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004803 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004652 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007004 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003811 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004597 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005253 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008849 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004253 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005333 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003528 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004696 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009220 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014389 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004396 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006893 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003666 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005858 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004873 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.003490
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 : -459.7112859371321747
Iter. 1: Coupled cluster CC3 energy : -459.7212847871322197
Iter. 2: Coupled cluster CC3 energy : -459.7216561990454124
Iter. 3: Coupled cluster CC3 energy : -459.7218007013208307
Iter. 4: Coupled cluster CC3 energy : -459.7218024325015904
Iter. 5: Coupled cluster CC3 energy : -459.7217985426398172
Iter. 6: Coupled cluster CC3 energy : -459.7217991801322228
Iter. 7: Coupled cluster CC3 energy : -459.7217992290451889
Iter. 8: Coupled cluster CC3 energy : -459.7217992279933014
CC3 energy converged to within 0.10D-07 is -459.721799227993
Final 2-norm of the CC vector function: 6.31762408D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.7112859371
Total CC3 energy: -459.7217992280
+--------------------------------------------+
! 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= 0.569144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5203709957 14.1600150967
2 0.5608116792 15.2604620729
3 0.5649384937 15.3727584067
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.201428232257456
@@ 1 2 -459.160987548766741
@@ 1 3 -459.156860734305440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2847 %
Double Excitation Contribution : 3.7153 %
||T1||/||T2|| : 5.0907
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 | | -0.688426 |
| 3 3 | 1 2 | 285 | | 0.688426 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7445 %
Double Excitation Contribution : 6.2555 %
||T1||/||T2|| : 3.8712
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 | | -0.806198 |
| 2 2 | 1 2 | 239 | | 0.327477 |
| 3 3 | 1 2 | 285 | | 0.327477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055799 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065087 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055385 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065087 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6771 %
Double Excitation Contribution : 6.3229 %
||T1||/||T2|| : 3.8491
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 | | 0.464524 |
| 1 1 | 2 5 | 174 | | -0.246147 |
| 2 2 | 1 2 | 239 | | 0.566510 |
| 3 3 | 1 2 | 285 | | 0.566510 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193574
Printed all double excitations greater than 0.050291
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= 0.564938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520373 14.160069
2 0.560813 15.260501
3 0.564940 15.372787
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.156859689293924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2847 %
Double Excitation Contribution : 3.7153 %
||T1||/||T2|| : 5.0907
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 | | -0.688426 |
| 3 3 | 1 2 | 285 | | 0.688426 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7449 %
Double Excitation Contribution : 6.2551 %
||T1||/||T2|| : 3.8713
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 | | -0.806131 |
| 2 2 | 1 2 | 239 | | 0.327557 |
| 3 3 | 1 2 | 285 | | 0.327557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055794 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065083 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055380 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065083 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6762 %
Double Excitation Contribution : 6.3238 %
||T1||/||T2|| : 3.8488
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 | | 0.464755 |
| 1 1 | 2 5 | 174 | | -0.246108 |
| 2 2 | 1 2 | 239 | | 0.566418 |
| 3 3 | 1 2 | 285 | | 0.566418 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193573
Printed all double excitations greater than 0.050295
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= 0.560813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520375 14.160122
2 0.560823 15.260768
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.160976293951819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2847 %
Double Excitation Contribution : 3.7153 %
||T1||/||T2|| : 5.0907
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 | | -0.688426 |
| 3 3 | 1 2 | 285 | | 0.688426 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7490 %
Double Excitation Contribution : 6.2510 %
||T1||/||T2|| : 3.8726
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 | | -0.806158 |
| 2 2 | 1 2 | 239 | | 0.327556 |
| 3 3 | 1 2 | 285 | | 0.327556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055772 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065041 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055359 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065041 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.193648
Printed all double excitations greater than 0.050004
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520429 14.161588
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.201370443748317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2953 %
Double Excitation Contribution : 3.7047 %
||T1||/||T2|| : 5.0983
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 | | -0.688465 |
| 3 3 | 1 2 | 285 | | 0.688465 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059696 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038495
--------------------------
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= 0.521874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4903581960 13.3433252714
2 0.5099044374 13.8752055563
3 0.5215869046 14.1931016590
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.231441032010480
@@ 1 2 -459.211894790599899
@@ 1 3 -459.200212323427536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
||T1||/||T2|| : 10.8678
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 | | 0.664471 |
| 3 3 | 1 2 | 285 | | 0.664471 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8791 %
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
||T1||/||T2|| : 9.3920
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 | | 0.690552 |
| 3 3 | 1 2 | 285 | | -0.690552 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.1923 % / 0.6229 %
||T1||/||T2|| : 11.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.656266 |
| 3 3 | 2 2 | 286 | | -0.656266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.003612
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= 0.521587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490358 13.343324
2 0.509904 13.875204
3 0.521587 14.193103
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 -459.200212277144090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
||T1||/||T2|| : 10.8678
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 | | 0.664471 |
| 3 3 | 1 2 | 285 | | 0.664471 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8791 %
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
||T1||/||T2|| : 9.3920
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 | | 0.690552 |
| 3 3 | 1 2 | 285 | | -0.690552 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.1923 % / 0.6229 %
||T1||/||T2|| : 11.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.656267 |
| 3 3 | 2 2 | 286 | | -0.656267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.003612
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= 0.509904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490356 13.343264
2 0.509901 13.875125
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.211897756612075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
||T1||/||T2|| : 10.8678
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 | | 0.664471 |
| 3 3 | 1 2 | 285 | | 0.664471 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8791 %
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
||T1||/||T2|| : 9.3920
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 | | 0.690552 |
| 3 3 | 1 2 | 285 | | -0.690552 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490378 13.343867
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.231421116739909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1618 %
Double Excitation Contribution (+/-): 0.3392 % / 0.4989 %
||T1||/||T2|| : 10.8770
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 | | 0.664479 |
| 3 3 | 1 2 | 285 | | 0.664479 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018310
*******************************************************************************
--------------------------
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= 0.512721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3760285709 10.2322579164
2 0.4513005893 12.2805137309
3 0.5105520767 13.8928287174
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.345770657103515
@@ 2 2 -459.270498638644995
@@ 2 3 -459.211247151323903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5588 %
Double Excitation Contribution : 4.4412 %
||T1||/||T2|| : 4.6386
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 | | 0.953519 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
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 | | 0.858524 |
| 1 2 | 3 2 | 161 | | -0.376701 |
| 1 2 | 5 2 | 163 | | 0.203206 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution : 4.4468 %
||T1||/||T2|| : 4.6355
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 | | 0.433225 |
| 1 2 | 3 2 | 161 | | 0.823573 |
| 1 2 | 5 2 | 163 | | -0.211165 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
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= 0.510552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376029 10.232283
2 0.451302 12.280556
3 0.510553 13.892866
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.211245764692706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5588 %
Double Excitation Contribution : 4.4412 %
||T1||/||T2|| : 4.6386
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 | | 0.953520 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
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 | | 0.858526 |
| 1 2 | 3 2 | 161 | | -0.376697 |
| 1 2 | 5 2 | 163 | | 0.203204 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution : 4.4468 %
||T1||/||T2|| : 4.6355
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 | | 0.433218 |
| 1 2 | 3 2 | 161 | | 0.823577 |
| 1 2 | 5 2 | 163 | | -0.211166 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
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= 0.451302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376095 10.234063
2 0.451371 12.282426
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.270428358230674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6501
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 | | 0.953633 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092955 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8080 %
Double Excitation Contribution : 4.1920 %
||T1||/||T2|| : 4.7807
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 | | 0.858621 |
| 1 2 | 3 2 | 161 | | -0.376694 |
| 1 2 | 5 2 | 163 | | 0.203171 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052147 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056558 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376175 10.236234
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.345624535603463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6041 %
Double Excitation Contribution : 4.3959 %
||T1||/||T2|| : 4.6635
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 | | 0.953761 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092555 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041933
*******************************************************************************
--------------------------
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= 0.497511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3658039981 9.9540331367
2 0.4215766282 11.4716836029
3 0.4956991118 13.4886589845
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.355995229934479
@@ 2 2 -459.300222599830079
@@ 2 3 -459.226100116164901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
||T1||/||T2|| : 8.9277
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 | | 0.944054 |
| 1 2 | 3 2 | 161 | | -0.274219 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
||T1||/||T2|| : 9.9556
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 | | 0.735792 |
| 1 2 | 3 2 | 161 | | -0.527969 |
| 1 2 | 5 2 | 163 | | 0.310067 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
||T1||/||T2|| : 8.8751
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 | | 0.632096 |
| 1 2 | 3 2 | 161 | | 0.707315 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
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= 0.495699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365803 9.953999
2 0.421576 11.471680
3 0.495698 13.488634
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 -459.226101045381824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
||T1||/||T2|| : 8.9277
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 | | 0.944056 |
| 1 2 | 3 2 | 161 | | -0.274213 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
||T1||/||T2|| : 9.9556
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 | | 0.735796 |
| 1 2 | 3 2 | 161 | | -0.527968 |
| 1 2 | 5 2 | 163 | | 0.310065 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7464 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
||T1||/||T2|| : 8.8751
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 | | 0.632089 |
| 1 2 | 3 2 | 161 | | 0.707320 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
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= 0.421576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365870 9.955818
2 0.421644 11.473506
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.300155634623820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.2784 % / 0.9533 %
||T1||/||T2|| : 8.9548
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 | | 0.944102 |
| 1 2 | 3 2 | 161 | | -0.274196 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036161 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024694 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0050 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8022 %
||T1||/||T2|| : 9.9749
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 | | 0.735850 |
| 1 2 | 3 2 | 161 | | -0.527952 |
| 1 2 | 5 2 | 163 | | 0.310030 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020598 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019950
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365919 9.957175
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.355879761533288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2771 % / 0.9498 %
||T1||/||T2|| : 8.9728
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 | | 0.944137 |
| 1 2 | 3 2 | 161 | | -0.274175 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036052 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024587 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
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= 0.512721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3760285709 10.2322579164
2 0.4513005894 12.2805137310
3 0.5105520767 13.8928287173
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.345770657103685
@@ 3 2 -459.270498638643289
@@ 3 3 -459.211247151327655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5588 %
Double Excitation Contribution : 4.4412 %
||T1||/||T2|| : 4.6386
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 | | 0.953519 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
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 | | 0.858524 |
| 1 3 | 3 2 | 183 | | -0.376701 |
| 1 3 | 5 2 | 185 | | 0.203206 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution : 4.4468 %
||T1||/||T2|| : 4.6355
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 | | 0.433225 |
| 1 3 | 3 2 | 183 | | 0.823573 |
| 1 3 | 5 2 | 185 | | -0.211165 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047429 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
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= 0.510552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376029 10.232283
2 0.451302 12.280556
3 0.510553 13.892866
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.211245764693444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5588 %
Double Excitation Contribution : 4.4412 %
||T1||/||T2|| : 4.6386
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 | | 0.953520 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
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 | | 0.858526 |
| 1 3 | 3 2 | 183 | | -0.376697 |
| 1 3 | 5 2 | 185 | | 0.203204 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5532 %
Double Excitation Contribution : 4.4468 %
||T1||/||T2|| : 4.6355
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 | | 0.433218 |
| 1 3 | 3 2 | 183 | | 0.823577 |
| 1 3 | 5 2 | 185 | | -0.211166 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047428 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
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= 0.451302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376095 10.234063
2 0.451371 12.282426
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.270428358231300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6501
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 | | 0.953633 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092955 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8080 %
Double Excitation Contribution : 4.1920 %
||T1||/||T2|| : 4.7807
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 | | 0.858621 |
| 1 3 | 3 2 | 183 | | -0.376694 |
| 1 3 | 5 2 | 185 | | 0.203171 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052147 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067147 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376175 10.236234
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.345624535603349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6041 %
Double Excitation Contribution : 4.3959 %
||T1||/||T2|| : 4.6635
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 | | 0.953761 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092555 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041933
*******************************************************************************
--------------------------
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= 0.497511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3658039981 9.9540331367
2 0.4215766282 11.4716836029
3 0.4956991118 13.4886589845
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.355995229934592
@@ 3 2 -459.300222599830306
@@ 3 3 -459.226100116166378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
||T1||/||T2|| : 8.9277
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 | | 0.944054 |
| 1 3 | 3 2 | 183 | | -0.274219 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
||T1||/||T2|| : 9.9556
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 | | 0.735792 |
| 1 3 | 3 2 | 183 | | -0.527969 |
| 1 3 | 5 2 | 185 | | 0.310067 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
||T1||/||T2|| : 8.8751
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 | | 0.632096 |
| 1 3 | 3 2 | 183 | | 0.707315 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
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= 0.495699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365803 9.953999
2 0.421576 11.471680
3 0.495698 13.488634
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 -459.226101045382279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
||T1||/||T2|| : 8.9277
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 | | 0.944056 |
| 1 3 | 3 2 | 183 | | -0.274213 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0011 %
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
||T1||/||T2|| : 9.9556
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 | | 0.735796 |
| 1 3 | 3 2 | 183 | | -0.527968 |
| 1 3 | 5 2 | 185 | | 0.310065 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7464 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
||T1||/||T2|| : 8.8751
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 | | 0.632089 |
| 1 3 | 3 2 | 183 | | 0.707320 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022393
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= 0.421576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365870 9.955818
2 0.421644 11.473506
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.300155634624616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.2784 % / 0.9533 %
||T1||/||T2|| : 8.9548
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 | | 0.944102 |
| 1 3 | 3 2 | 183 | | -0.274196 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036161 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034231 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0050 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8022 %
||T1||/||T2|| : 9.9749
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 | | 0.735850 |
| 1 3 | 3 2 | 183 | | -0.527952 |
| 1 3 | 5 2 | 185 | | 0.310030 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020598 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019950
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365919 9.957175
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.355879761533402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2771 % / 0.9498 %
||T1||/||T2|| : 8.9728
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 | | 0.944137 |
| 1 3 | 3 2 | 183 | | -0.274175 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036052 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034104 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
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= 0.579699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5203585780 14.1596771936
2 0.5240115022 14.2590783165
3 0.5787176833 15.7477092283
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.201440649968049
@@ 4 2 -459.197787725803209
@@ 4 3 -459.143081544733377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5030 %
Double Excitation Contribution : 4.4970 %
||T1||/||T2|| : 4.6084
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 | | 0.685626 |
| 3 2 | 1 2 | 79 | | 0.685626 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6836 %
Double Excitation Contribution : 4.3164 %
||T1||/||T2|| : 4.7082
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 | | 0.684117 |
| 3 2 | 1 2 | 79 | | -0.684117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9655 %
Double Excitation Contribution : 4.0345 %
||T1||/||T2|| : 4.8771
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 | | 0.684766 |
| 3 2 | 2 2 | 80 | | -0.684766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013882 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.008034
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= 0.578718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520359 14.159698
2 0.524012 14.259095
3 0.578718 15.747731
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 -459.143080745615691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5030 %
Double Excitation Contribution : 4.4970 %
||T1||/||T2|| : 4.6084
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 | | 0.685626 |
| 3 2 | 1 2 | 79 | | 0.685626 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6836 %
Double Excitation Contribution : 4.3164 %
||T1||/||T2|| : 4.7082
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 | | 0.684117 |
| 3 2 | 1 2 | 79 | | -0.684117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9655 %
Double Excitation Contribution : 4.0345 %
||T1||/||T2|| : 4.8771
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 | | 0.684766 |
| 3 2 | 2 2 | 80 | | -0.684766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013883 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.008034
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= 0.524012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520424 14.161471
2 0.524068 14.260624
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.197730932143600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5190 %
Double Excitation Contribution : 4.4810 %
||T1||/||T2|| : 4.6170
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 | | 0.685685 |
| 3 2 | 1 2 | 79 | | 0.685685 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6991 %
Double Excitation Contribution : 4.3009 %
||T1||/||T2|| : 4.7171
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 | | 0.684175 |
| 3 2 | 1 2 | 79 | | -0.684175 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053117 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053117 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053117 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520427 14.161546
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 -459.201371985786182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5190 %
Double Excitation Contribution : 4.4810 %
||T1||/||T2|| : 4.6170
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 | | 0.685685 |
| 3 2 | 1 2 | 79 | | 0.685685 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042337
*******************************************************************************
--------------------------
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= 0.553921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5098751542 13.8744087193
2 0.5249982534 14.2859291821
3 0.5537120128 15.0672703211
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.211924073821876
@@ 4 2 -459.196800974618611
@@ 4 3 -459.168087215225512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2048 % / 0.9185 %
||T1||/||T2|| : 9.3820
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 | | 0.690542 |
| 3 2 | 1 2 | 79 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.2260 % / 1.1105 %
||T1||/||T2|| : 8.5919
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 | | 0.696073 |
| 3 2 | 1 2 | 79 | | -0.696073 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7266 %
||T1||/||T2|| : 10.6679
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 | | 0.688805 |
| 3 2 | 2 2 | 80 | | 0.688805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003733
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= 0.553712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509875 13.874407
2 0.524998 14.285927
3 0.553712 15.067271
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 -459.168087176013955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2048 % / 0.9185 %
||T1||/||T2|| : 9.3820
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 | | 0.690542 |
| 3 2 | 1 2 | 79 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.2260 % / 1.1105 %
||T1||/||T2|| : 8.5919
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 | | 0.696073 |
| 3 2 | 1 2 | 79 | | -0.696073 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7266 %
||T1||/||T2|| : 10.6679
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 | | 0.688805 |
| 3 2 | 2 2 | 80 | | 0.688805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003733
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= 0.524998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509902 13.875129
2 0.525029 14.286769
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.196770103917800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8787 %
Double Excitation Contribution (+/-): 0.2044 % / 0.9170 %
||T1||/||T2|| : 9.3904
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 | | 0.690551 |
| 3 2 | 1 2 | 79 | | 0.690551 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6660 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1084 %
||T1||/||T2|| : 8.6000
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 | | 0.696083 |
| 3 2 | 1 2 | 79 | | -0.696083 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030616 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023100
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509898 13.875027
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 -459.211901349642858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8787 %
Double Excitation Contribution (+/-): 0.2044 % / 0.9170 %
||T1||/||T2|| : 9.3904
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 | | 0.690551 |
| 3 2 | 1 2 | 79 | | 0.690551 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021179
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.3324024240
Total MP2 energy: -459.6967284272
Total CC2 energy: -459.6978858425
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5254901 | 14.29931 | 115331.743 | 97.67 |
| ^1A1 | 2 | 0.5674440 | 15.44094 | 124539.564 | 96.97 |
| ^1A1 | 3 | 0.5732499 | 15.59892 | 125813.820 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4924942 | 13.40145 | 108089.977 | 99.42 |
| ^3A1 | 2 | 0.5135760 | 13.97511 | 112716.898 | 99.25 |
| ^3A1 | 3 | 0.5250970 | 14.28862 | 115245.471 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 |
| ^1B1 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 |
| ^1B1 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 |
| ^3B1 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 |
| ^3B1 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 |
| ^1B2 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 |
| ^1B2 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 |
| ^3B2 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 |
| ^3B2 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5254902 | 14.29931 | 115331.757 | 97.17 |
| ^1A2 | 2 | 0.5290625 | 14.39652 | 116115.802 | 97.32 |
| ^1A2 | 3 | 0.5858107 | 15.94072 | 128570.591 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5135766 | 13.97513 | 112717.033 | 99.25 |
| ^3A2 | 2 | 0.5302574 | 14.42904 | 116378.054 | 99.13 |
| ^3A2 | 3 | 0.5579875 | 15.18361 | 122464.100 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1723957525
2 ^1A1 -459.1304418334
3 ^1A1 -459.1246358950
1 ^3A1 -459.2053916643
2 ^3A1 -459.1843098627
3 ^3A1 -459.1727888354
1 ^1B1 -459.3184687881
2 ^1B1 -459.2416026603
3 ^1B1 -459.1820573386
1 ^3B1 -459.3290952131
2 ^3B1 -459.2727926069
3 ^3B1 -459.1982096947
1 ^1B2 -459.3184687881
2 ^1B2 -459.2416026603
3 ^1B2 -459.1820573386
1 ^3B2 -459.3290952131
2 ^3B2 -459.2727926069
3 ^3B2 -459.1982096947
1 ^1A2 -459.1723956872
2 ^1A2 -459.1688233175
3 ^1A2 -459.1120751203
1 ^3A2 -459.1843092444
2 ^3A2 -459.1676284080
3 ^3A2 -459.1398983414
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.6978858425
Total CCSD energy: -459.7112859371
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5226534 | 14.22212 | 114709.157 | 96.87 |
| ^1A1 | 2 | 0.5644058 | 15.35826 | 123872.754 | 95.17 |
| ^1A1 | 3 | 0.5691443 | 15.48720 | 124912.740 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4911728 | 13.36549 | 107799.970 | 99.29 |
| ^3A1 | 2 | 0.5116017 | 13.92139 | 112283.583 | 99.08 |
| ^3A1 | 3 | 0.5218737 | 14.20091 | 114538.045 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 |
| ^1B1 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 |
| ^1B1 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 |
| ^3B1 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 |
| ^3B1 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 |
| ^1B2 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 |
| ^1B2 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 |
| ^3B2 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 |
| ^3B2 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5226534 | 14.22212 | 114709.151 | 96.25 |
| ^1A2 | 2 | 0.5262593 | 14.32024 | 115500.561 | 96.45 |
| ^1A2 | 3 | 0.5796990 | 15.77441 | 127229.221 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5116017 | 13.92139 | 112283.587 | 99.08 |
| ^3A2 | 2 | 0.5269246 | 14.33835 | 115646.573 | 98.90 |
| ^3A2 | 3 | 0.5539208 | 15.07295 | 121571.565 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.1886325571
2 ^1A1 -459.1468801357
3 ^1A1 -459.1421416095
1 ^3A1 -459.2201131296
2 ^3A1 -459.1996842841
3 ^3A1 -459.1894121992
1 ^1B1 -459.3326376790
2 ^1B1 -459.2579587297
3 ^1B1 -459.1985648861
1 ^3B1 -459.3435548497
2 ^3B1 -459.2887727669
3 ^3B1 -459.2137749780
1 ^1B2 -459.3326376790
2 ^1B2 -459.2579587297
3 ^1B2 -459.1985648861
1 ^3B2 -459.3435548497
2 ^3B2 -459.2887727669
3 ^3B2 -459.2137749780
1 ^1A2 -459.1886325854
2 ^1A2 -459.1850266544
3 ^1A2 -459.1315869455
1 ^3A2 -459.1996842644
2 ^3A2 -459.1843613761
3 ^3A2 -459.1573651243
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.7112859371
Total CC3 energy: -459.7217992280
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5204288 | 14.16159 | 114220.915 | 96.30 |
| ^1A1 | 2 | 0.5608229 | 15.26077 | 123086.406 | 93.75 |
| ^1A1 | 3 | 0.5649395 | 15.37279 | 123989.896 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4903781 | 13.34387 | 107625.554 | 99.16 |
| ^3A1 | 2 | 0.5099015 | 13.87512 | 111910.436 | 98.88 |
| ^3A1 | 3 | 0.5215870 | 14.19310 | 114475.103 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 |
| ^1B1 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 |
| ^1B1 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 |
| ^3B1 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 |
| ^3B1 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 |
| ^1B2 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 |
| ^1B2 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 |
| ^3B2 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 |
| ^3B2 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5204272 | 14.16155 | 114220.576 | 95.52 |
| ^1A2 | 2 | 0.5240683 | 14.26062 | 115019.695 | 95.70 |
| ^1A2 | 3 | 0.5787185 | 15.74773 | 127014.024 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5098979 | 13.87503 | 111909.648 | 98.88 |
| ^3A2 | 2 | 0.5250291 | 14.28677 | 115230.572 | 98.67 |
| ^3A2 | 3 | 0.5537121 | 15.06727 | 121525.747 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2013704437
2 ^1A1 -459.1609762940
3 ^1A1 -459.1568596893
1 ^3A1 -459.2314211167
2 ^3A1 -459.2118977566
3 ^3A1 -459.2002122771
1 ^1B1 -459.3456245356
2 ^1B1 -459.2704283582
3 ^1B1 -459.2112457647
1 ^3B1 -459.3558797615
2 ^3B1 -459.3001556346
3 ^3B1 -459.2261010454
1 ^1B2 -459.3456245356
2 ^1B2 -459.2704283582
3 ^1B2 -459.2112457647
1 ^3B2 -459.3558797615
2 ^3B2 -459.3001556346
3 ^3B2 -459.2261010454
1 ^1A2 -459.2013719858
2 ^1A2 -459.1977309321
3 ^1A2 -459.1430807456
1 ^3A2 -459.2119013496
2 ^3A2 -459.1967701039
3 ^3A2 -459.1680871760
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39054.065 10660.356
Date and time (Linux) : Wed Jan 22 22:02:15 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 50 minutes 58 seconds
Total wall time used in DALTON: 2 hours 57 minutes 41 seconds
Date and time (Linux) : Wed Jan 22 22:02:15 2020
Host name : nazare074.cluster
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