loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

11667 lines
605 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:34:47 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.04109776 -2.64620638 -8.82679437
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 1.88 seconds
Total CPU time used in HERMIT: 2.20 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
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:34:48 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.83 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.961000269 1.77D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003065
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.082002797 3.56D-01 -1.21D-01 5 2 2 0
Virial theorem: -V/T = 1.998256
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089855109 9.62D-02 -7.85D-03 5 2 2 0
Virial theorem: -V/T = 1.999518
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.090692011 2.50D-02 -8.37D-04 5 2 2 0
Virial theorem: -V/T = 1.999199
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.090785261 4.50D-03 -9.32D-05 5 2 2 0
Virial theorem: -V/T = 1.999228
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.090788526 8.44D-04 -3.26D-06 5 2 2 0
Virial theorem: -V/T = 1.999231
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.090788643 2.24D-04 -1.17D-07 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.090788651 6.00D-05 -8.73D-09 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.090788652 8.07D-06 -4.55D-10 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.090788652 7.23D-07 -5.91D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.090788651715 7.23D-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 -104.83785907 -10.56889639 -8.03693702 -1.15446196 -0.65938994
0.11705453 0.24526850 0.27187980 0.44182642 0.51354110
0.72490332 0.93847894 1.05479054 1.11534012 1.47099894
1.51546364 1.57654425 1.62260847 2.17720746 2.28266610
2.43080448 2.43509666 2.71951034 3.19001123 3.93472451
2 B1 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
8.53949321 8.59231820
3 B2 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
8.53949321 8.59231820
4 A2 0.51354110 1.47099894 1.51546364 2.43509666 3.93472451
4.00731385 4.17645546 4.35319527 7.20789120 8.25511520
8.70834897
E(LUMO) : 0.11705453 au (symmetry 1)
- E(HOMO) : -0.48118650 au (symmetry 2)
------------------------------------------
gap : 0.59824103 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.384 0.373
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.090788651715
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.186026746953
@ Final gradient norm: 0.000000723135
Date and time (Linux) : Wed Jan 22 18:34:48 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 0.0000 -0.0019 -0.0053 0.5511 -0.7270 -0.2298 -0.1121
2 H :s 0.0003 0.0004 0.0024 -0.0337 0.0371 -0.2046 0.3893
3 H :s 0.0002 0.0005 0.0059 -0.2012 0.1799 -0.2110 -1.7441
4 H :s 0.0000 0.0009 0.0015 -0.1539 0.1798 -3.0017 0.3539
5 H :pz -0.0002 -0.0001 -0.0007 0.0086 -0.0049 -0.0476 -0.0312
6 H :pz 0.0008 -0.0001 0.0022 0.0077 -0.0162 0.1537 0.2489
7 H :pz 0.0001 -0.0002 0.0014 0.0089 0.0045 -0.5470 -0.0385
11 H :dxx 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
12 H :dyy 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
13 H :dzz 0.0001 -0.0001 0.0004 0.0031 -0.0007 -0.1071 0.1744
14 H :fxxz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
15 H :fyyz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
16 H :fzzz -0.0001 -0.0001 -0.0001 0.0011 -0.0002 -0.0272 -0.0066
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 0.0008 -0.0041
18 Cl :s 0.0022 -1.0047 0.0021 -0.0085 0.0107 0.0225 -0.0663
19 Cl :s 0.0057 -0.0153 -0.0069 0.8922 0.3619 0.2971 -0.0018
20 Cl :s 0.0011 0.0093 -0.0008 0.0268 -0.0292 -0.4138 1.3604
21 Cl :s -0.0036 -0.0163 -0.0015 -0.0538 0.0091 -0.2652 -0.8306
22 Cl :s -0.0014 0.0012 0.0018 -0.0628 0.2074 4.4133 -2.8133
23 Cl :pz -0.0032 -0.0039 0.9889 0.0113 -0.0154 0.1564 0.3534
24 Cl :pz -0.0105 -0.0235 -0.0350 -0.1464 0.7778 0.3204 1.3439
25 Cl :pz 0.0062 0.0156 0.0224 -0.0088 0.0128 -0.7471 -2.3438
26 Cl :pz 0.0062 0.0131 0.0268 0.0393 -0.0418 0.6610 5.4801
27 Cl :pz 0.0024 0.0055 0.0074 0.0301 -0.0788 -1.4621 -2.2728
28 Cl :dxx -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
29 Cl :dyy -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
30 Cl :dzz -0.0006 0.0009 -0.0008 0.0161 -0.0343 -0.0281 -0.0191
31 Cl :dxx 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
32 Cl :dyy 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
33 Cl :dzz 0.0000 0.0043 0.0030 -0.0096 0.0297 0.0504 0.1703
34 Cl :dxx -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
35 Cl :dyy -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
36 Cl :dzz -0.0001 0.0013 -0.0007 0.0115 -0.0432 -0.1417 0.6301
37 Cl :fxxz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
38 Cl :fyyz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0016 0.0020 -0.0104 -0.0069
40 Cl :fxxz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
41 Cl :fyyz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
42 Cl :fzzz -0.0001 -0.0002 -0.0009 -0.0034 0.0054 -0.1867 -0.6549
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
44 Cl :g500 -0.0000 0.0012 0.0002 -0.0018 0.0052 -0.0004 0.0344
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
Orbital 8 9 10 11 12 13 14
1 H :s 0.1852 -0.2546 -0.0000 -0.6801 0.3092 1.8573 -0.4757
2 H :s -0.2561 0.2450 -0.0000 -0.3838 0.7521 2.5100 -1.3924
3 H :s -0.4799 1.7982 -0.0000 3.3941 7.8804 -0.3776 -15.4421
4 H :s 1.3516 4.2553 -0.0000 -0.2376 -0.7255 -0.2040 -3.1147
5 H :pz -0.0439 0.1093 0.0000 -0.5311 -0.1583 -0.6234 0.0884
6 H :pz 0.0684 -0.3667 -0.0000 1.7561 0.9034 3.0661 -0.8849
7 H :pz -0.7064 1.5255 -0.0000 -1.3355 3.1991 0.5601 -7.9835
8 H :dxx -0.0034 0.0042 -0.0009 -0.0083 0.0034 0.0160 -0.0087
9 H :dyy -0.0034 0.0042 0.0009 -0.0083 0.0034 0.0160 -0.0087
10 H :dzz -0.0044 0.0040 -0.0000 -0.0209 0.0082 0.0504 -0.0066
11 H :dxx -0.0574 0.0503 0.0012 -0.1228 0.0681 0.5386 -0.0673
12 H :dyy -0.0574 0.0503 -0.0012 -0.1228 0.0681 0.5386 -0.0673
13 H :dzz -0.1224 0.1118 -0.0000 -0.3157 0.3399 0.8507 -0.7171
14 H :fxxz -0.0179 0.0385 -0.0002 -0.1913 -0.0539 -0.2165 0.0229
15 H :fyyz -0.0179 0.0385 0.0002 -0.1913 -0.0539 -0.2165 0.0229
16 H :fzzz -0.0212 0.0522 0.0000 -0.2143 -0.0402 -0.2109 -0.0205
17 Cl :s -0.0121 -0.0078 0.0000 -0.0044 0.0263 -0.0003 0.0182
18 Cl :s -0.2087 -0.1337 0.0000 -0.0825 0.4977 -0.0179 0.3660
19 Cl :s -0.4095 -0.0637 0.0000 -0.3066 1.8547 -0.1395 1.4313
20 Cl :s 4.0074 3.5110 -0.0000 2.2451 -9.0928 0.8024 -10.0403
21 Cl :s -0.0895 -0.7661 0.0000 -1.1999 4.7116 -3.2676 18.9258
22 Cl :s -13.3194 -15.4865 0.0000 -5.0769 14.4785 -0.2821 18.0361
23 Cl :pz 0.0288 -0.5608 0.0000 -0.1060 -0.1155 0.8833 0.1842
24 Cl :pz 0.4182 -2.4322 -0.0000 -0.2386 0.0344 2.8836 0.1557
25 Cl :pz -0.1831 2.9253 0.0000 1.1011 1.5691 -6.3009 -1.5742
26 Cl :pz -0.4006 -4.3631 -0.0000 -3.2594 0.7686 17.6387 -6.5736
27 Cl :pz 0.6638 3.9112 0.0000 1.4535 0.6835 -1.7033 -3.1559
28 Cl :dxx 0.0863 0.1015 -0.0681 0.1020 -0.2669 -0.0298 -0.1749
29 Cl :dyy 0.0863 0.1015 0.0681 0.1020 -0.2669 -0.0298 -0.1749
30 Cl :dzz 0.1765 0.0634 0.0000 -0.0914 -0.2106 0.0788 -0.2390
31 Cl :dxx 0.5583 0.4932 -0.0523 0.2544 -1.1774 0.2312 -1.4847
32 Cl :dyy 0.5583 0.4932 0.0523 0.2544 -1.1774 0.2312 -1.4847
33 Cl :dzz 0.5447 0.3656 -0.0000 0.6694 -1.5204 -0.3806 -0.7376
34 Cl :dxx 2.0547 2.1079 -0.4874 1.1932 -3.4341 0.3836 -3.0733
35 Cl :dyy 2.0547 2.1079 0.4874 1.1932 -3.4341 0.3836 -3.0733
36 Cl :dzz 2.4693 1.1552 0.0000 0.0914 -5.5107 -1.5840 0.8443
37 Cl :fxxz 0.0003 0.0233 -0.0006 0.0285 0.0255 -0.0685 -0.0099
38 Cl :fyyz 0.0003 0.0233 0.0006 0.0285 0.0255 -0.0685 -0.0099
39 Cl :fzzz -0.0118 0.0224 0.0000 -0.0260 0.0413 -0.0228 -0.0695
40 Cl :fxxz -0.0193 0.6615 0.0086 0.3563 0.3725 -1.9968 -0.1700
41 Cl :fyyz -0.0193 0.6615 -0.0086 0.3563 0.3725 -1.9968 -0.1700
42 Cl :fzzz -0.0866 0.7726 0.0000 0.4222 0.6896 -1.6078 -0.7112
43 Cl :g500 0.0262 0.0229 0.0084 0.0190 -0.0740 -0.0107 -0.0509
44 Cl :g500 0.0524 0.0458 -0.0000 0.0379 -0.1481 -0.0215 -0.1019
45 Cl :g500 0.0645 0.0606 0.0065 0.0089 -0.1198 0.0314 -0.1447
46 Cl :g500 0.0262 0.0229 -0.0084 0.0190 -0.0740 -0.0107 -0.0509
47 Cl :g500 0.0645 0.0606 -0.0065 0.0089 -0.1198 0.0314 -0.1447
48 Cl :g500 0.0468 0.0302 0.0000 -0.0065 -0.0738 -0.0113 -0.0434
Orbital 15
11 H :dxx -0.0320
12 H :dyy 0.0320
28 Cl :dxx -0.4568
29 Cl :dyy 0.4568
31 Cl :dxx 0.7980
32 Cl :dyy -0.7980
34 Cl :dxx 0.5167
35 Cl :dyy -0.5167
40 Cl :fxxz 0.0454
41 Cl :fyyz -0.0454
43 Cl :g500 -0.1485
45 Cl :g500 -0.1482
46 Cl :g500 0.1485
47 Cl :g500 0.1482
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
2 H :px -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
3 H :px -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
4 H :dxz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
5 H :dxz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
6 H :fxxx 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
7 H :fxyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
8 H :fxzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
9 Cl :px 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
10 Cl :px -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
11 Cl :px 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
12 Cl :px 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
13 Cl :px 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
14 Cl :dxz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
15 Cl :dxz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
16 Cl :dxz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
17 Cl :fxxx -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
18 Cl :fxyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
19 Cl :fxzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
20 Cl :fxxx -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
21 Cl :fxyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
22 Cl :fxzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.1258 -2.2337 -0.5576 -0.9190
2 H :px -0.0000 0.3593 8.6033 2.1505 3.9949
3 H :px -0.0000 -2.3728 -1.5676 -0.5816 2.1605
4 H :dxz 0.0000 0.0265 0.0361 0.0001 -0.1652
5 H :dxz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
6 H :fxxx 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
7 H :fxyy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
8 H :fxzz 0.0000 -0.1170 -0.8419 -0.2200 -0.2389
9 Cl :px -0.0000 0.1559 -0.1737 1.0073 0.7792
10 Cl :px -0.0000 0.4313 -0.8799 4.6355 2.5269
11 Cl :px 0.0000 -0.8361 1.9450 -11.4330 -3.1167
12 Cl :px 0.0000 2.3933 -5.3217 30.8813 1.6709
13 Cl :px 0.0000 0.1482 0.7551 -2.6401 -0.9536
14 Cl :dxz 0.0000 0.3178 0.4048 0.1363 0.5577
15 Cl :dxz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
16 Cl :dxz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
17 Cl :fxxx 0.0217 0.0060 0.0191 -0.1869 -0.0205
18 Cl :fxyy -0.0650 0.0060 0.0191 -0.1869 -0.0205
19 Cl :fxzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
20 Cl :fxxx -0.2168 -0.4080 0.8336 -4.1838 -0.3612
21 Cl :fxyy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
22 Cl :fxzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
23 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
24 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
2 H :py -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
3 H :py -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
4 H :dyz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
5 H :dyz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
6 H :fxxy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
7 H :fyyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
8 H :fyzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
9 Cl :py 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
10 Cl :py -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
11 Cl :py 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
12 Cl :py 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
13 Cl :py 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
14 Cl :dyz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
15 Cl :dyz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
16 Cl :dyz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
17 Cl :fxxy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
18 Cl :fyyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
19 Cl :fyzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
20 Cl :fxxy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
21 Cl :fyyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
22 Cl :fyzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.1258 -2.2337 -0.5576 -0.9190
2 H :py 0.0000 0.3593 8.6033 2.1505 3.9949
3 H :py -0.0000 -2.3728 -1.5676 -0.5816 2.1605
4 H :dyz 0.0000 0.0265 0.0361 0.0001 -0.1652
5 H :dyz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
6 H :fxxy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
7 H :fyyy 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
8 H :fyzz -0.0000 -0.1170 -0.8419 -0.2200 -0.2389
9 Cl :py -0.0000 0.1559 -0.1737 1.0073 0.7792
10 Cl :py -0.0000 0.4313 -0.8799 4.6355 2.5269
11 Cl :py -0.0000 -0.8361 1.9450 -11.4330 -3.1167
12 Cl :py 0.0000 2.3933 -5.3217 30.8813 1.6709
13 Cl :py 0.0000 0.1482 0.7551 -2.6401 -0.9536
14 Cl :dyz 0.0000 0.3178 0.4048 0.1363 0.5577
15 Cl :dyz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
16 Cl :dyz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
17 Cl :fxxy -0.0650 0.0060 0.0191 -0.1869 -0.0205
18 Cl :fyyy 0.0217 0.0060 0.0191 -0.1869 -0.0205
19 Cl :fyzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
20 Cl :fxxy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
21 Cl :fyyy -0.2168 -0.4080 0.8336 -4.1838 -0.3612
22 Cl :fyzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
23 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
24 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0018 0.0091 0.0256 -0.1486 -0.0000 0.0006 -0.0685
2 H :dxy -0.0025 -0.0640 -0.1373 1.3102 0.0000 0.0067 0.3131
3 H :fxyz 0.0005 0.0025 0.0247 0.0111 0.0000 -0.0049 -0.1166
4 Cl :dxy 0.1361 -0.9136 0.1179 -0.0898 0.0000 -0.3744 0.0540
5 Cl :dxy 0.1046 1.5959 -0.1891 0.1580 -0.0000 -2.4791 0.1558
6 Cl :dxy 0.9748 1.0334 -0.0720 -0.3066 0.0000 -0.6123 -0.0315
7 Cl :fxyz 0.0011 -0.0032 -0.0961 -0.0462 0.0000 0.0269 0.9275
8 Cl :fxyz -0.0172 0.0908 0.9839 0.7609 -0.0000 -0.0103 -0.3810
9 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 -0.2887 0.4410 0.0379
10 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 0.2887 0.4410 0.0379
11 Cl :g500 -0.0130 -0.2963 0.0316 -0.0173 0.0000 0.3528 -0.4349
Orbital 8 9 10
1 H :dxy 0.0225 0.1431 -1.2516
2 H :dxy -0.5990 0.5116 0.8484
3 H :fxyz -0.0554 1.2261 0.2361
4 Cl :dxy 0.0006 -0.1558 -0.1461
5 Cl :dxy -0.2859 0.5995 0.4601
6 Cl :dxy 0.0914 -0.0210 -0.1552
7 Cl :fxyz 0.8156 0.3984 -0.0455
8 Cl :fxyz -0.7570 0.2735 0.2730
9 Cl :g500 -0.0494 -0.0325 -0.0428
10 Cl :g500 -0.0494 -0.0325 -0.0428
11 Cl :g500 0.6444 -0.5507 -0.1125
Total CPU time used in SIRIUS : 1.45 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8379
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5689
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0369
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0338
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0338
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.3139333486879536
Iter. 1: Coupled cluster CC2 energy : -460.3139071319287154
Iter. 2: Coupled cluster CC2 energy : -460.3144438429224579
Iter. 3: Coupled cluster CC2 energy : -460.3145044600851747
Iter. 4: Coupled cluster CC2 energy : -460.3144981423777722
Iter. 5: Coupled cluster CC2 energy : -460.3144977849560746
Iter. 6: Coupled cluster CC2 energy : -460.3144979781881148
Iter. 7: Coupled cluster CC2 energy : -460.3144979462443871
Iter. 8: Coupled cluster CC2 energy : -460.3144979436469271
CC2 energy converged to within 0.10D-07 is -460.314497943647
Final 2-norm of the CC vector function: 7.85318663D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total MP2 energy: -460.3139333487
Total CC2 energy: -460.3144979436
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5104182739 13.8891877578
2 0.5184306350 14.1072151963
3 0.5636465634 15.3376031943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.804079669786290
@@ 1 2 -459.796067308606041
@@ 1 3 -459.750851380282370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6774 %
Double Excitation Contribution : 3.3226 %
||T1||/||T2|| : 5.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.906678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.040636 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038902 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.046554 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038902 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.046554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5678 %
Double Excitation Contribution : 2.4322 %
||T1||/||T2|| : 6.3336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.694263 |
| 3 3 | 1 1 | 110 | | 0.694263 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047911 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5140 %
Double Excitation Contribution : 2.4860 %
||T1||/||T2|| : 6.2630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.692378 |
| 3 3 | 2 1 | 111 | | 0.692378 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.009915 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.008773 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013013 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007324 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.007149 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.009946 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008692 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010206 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.012130 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008233 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.010356 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013088 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.006938 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.007586 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.008992 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.009915 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.008773 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013013 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007324 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.007149 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.009946 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008692 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010206 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.012130 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008233 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.010356 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013088 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.006938 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.007586 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.008992 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.023798 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | -0.007286 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.014464 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010147 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.024080 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.014469 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.008701 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018318 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.006714 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010679 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.017885 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.017885 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006334 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009427 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006334 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009427 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.023798 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | 0.007286 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.014464 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010147 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.024080 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.014469 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.008701 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018318 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.006714 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010679 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008058 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025081 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010230 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.008429 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.006545 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.009434 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009150 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010224 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.015736 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.007942 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009338 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.008236 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009193 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006567 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.027151 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.012456 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.012153 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.016184 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007505 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.006486 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.008891 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.013363 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.018054 |
| 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | -0.006906 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018553 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008058 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025081 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010230 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.008429 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.027151 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.012456 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.012153 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.016184 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.006545 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.009434 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009150 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010224 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.015736 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.007942 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009338 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.008236 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009193 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006567 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018553 |
| 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | 0.006906 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007505 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.006486 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.008891 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.013363 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.018054 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.014349 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.007904 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.007289 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.009212 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.014349 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.007904 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.007289 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.009212 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012622 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008858 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008858 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.006307
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4613949160 12.5551943327
2 0.4854482016 13.2097175265
3 0.5058145847 13.7639150025
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.853103027613599
@@ 1 2 -459.829049742093730
@@ 1 3 -459.808683358973724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2178 %
Double Excitation Contribution (+/-): 0.2266 % / 0.5556 %
||T1||/||T2|| : 11.2626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.763215 |
| 1 1 | 2 2 | 45 | | 0.299702 |
| 1 1 | 3 2 | 46 | | -0.345696 |
| 1 1 | 4 2 | 47 | | 0.340438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005386 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.009739 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005042 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009238 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014892 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011580 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008921 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.005533 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.003937 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004333 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007347 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004796 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.003593 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005644 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.004988 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.004033 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004036 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006460 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005604 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005115 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007255 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.009000 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008249 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005927 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.007623 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003964 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004770 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007164 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.004443 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009299 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.016000 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.003606 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004633 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006400 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003685 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006337 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004792 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006411 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006904 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014401 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.017156 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007952 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003617 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007761 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008322 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004036 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005330 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.003926 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003703 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005449 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004993 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007925 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005773 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.003625 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003626 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009299 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.016000 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.003606 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004633 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006400 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003685 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006337 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004792 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006411 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006904 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014401 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.017156 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007952 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003617 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007761 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008322 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004036 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005330 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.003926 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003703 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005449 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004993 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007925 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005773 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.003625 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003626 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004302 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005563 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003564 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004057 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.004525 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004383 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003922 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005296 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.003564 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.004525 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.004993 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005296 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007157 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007157 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004302 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.003564 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.004525 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.004993 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005296 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005563 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003564 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004057 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.004525 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004383 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003922 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005296 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007157 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3792 %
Double Excitation Contribution (+/-): 0.2529 % / 0.3679 %
||T1||/||T2|| : 12.6529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.682406 |
| 3 3 | 1 1 | 110 | | 0.682406 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.1997 % / 0.5878 %
||T1||/||T2|| : 11.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.695537 |
| 3 3 | 1 1 | 110 | | -0.695537 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438104675 9.3555587261
2 0.4336874551 11.8012359664
3 0.4830884161 13.1455044980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.970687476162198
@@ 2 2 -459.880810488595614
@@ 2 3 -459.831409527544224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8319 %
Double Excitation Contribution : 3.1681 %
||T1||/||T2|| : 5.5285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.930354 |
| 1 2 | 4 1 | 50 | | 0.233817 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.063384 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.050439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1243 %
Double Excitation Contribution : 2.8757 %
||T1||/||T2|| : 5.8115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.235581 |
| 1 2 | 2 1 | 48 | | -0.561639 |
| 1 2 | 3 1 | 49 | | 0.739761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.045927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.776612 |
| 1 2 | 3 1 | 49 | | 0.591062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046599 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.048076 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040690 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3252632007 8.8508619240
2 0.4048152780 11.0155840649
3 0.4746755368 12.9165784061
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.989234742933832
@@ 2 2 -459.909682665602247
@@ 2 3 -459.839822406877204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.2350 % / 0.6588 %
||T1||/||T2|| : 10.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.884859 |
| 1 2 | 2 1 | 48 | | 0.255256 |
| 1 2 | 3 1 | 49 | | -0.214136 |
| 1 2 | 4 1 | 50 | | 0.297153 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027442 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.019489 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.022622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5636 %
||T1||/||T2|| : 11.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.361687 |
| 1 2 | 2 1 | 48 | | -0.471325 |
| 1 2 | 3 1 | 49 | | 0.764449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004289 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004010 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004423 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.007362 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.003774 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009612 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007660 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004661 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006833 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.004013 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004784 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006382 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009500 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.003754 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.005297 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.003657 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005064 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.009287 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004221 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007722 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.004385 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004679 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.012853 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006607 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006478 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003962 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004078 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006525 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.014186 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007922 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005190 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005730 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006484 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004149 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.007366 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006457 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.012026 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004380 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006080 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.006245 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004354 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004753 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.004323 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.003837 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005258 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003804 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004117 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004941 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004251 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004691 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004720 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006164 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003724 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004677 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005778 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006774 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004164 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005067 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.003587 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.006130 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005610 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009626 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004640 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.003711 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005414 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004096 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.003967 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005221 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.014759 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006727 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007066 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011514 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014882 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006227 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007178 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006371 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006721 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.009143 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.006481 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005244 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012592 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010826 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005325 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.004122 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.003534 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005746 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004754 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.003991 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005175 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007850 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003962 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.004288 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004024 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005122 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004119 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.003810 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003594 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005705 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.003921 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005935 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.010668 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004418 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.003529 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.004639 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004472 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.006245 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.004811 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004205 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006484 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004149 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.007366 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006457 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.012026 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.003921 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005935 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006080 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.005590 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | -0.003538 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.006114 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.003989 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004115 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003962 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.003793 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004380 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.004385 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004975 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003717 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6871 %
||T1||/||T2|| : 10.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.816896 |
| 1 2 | 3 1 | 49 | | 0.544065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021399 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023891 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438104675 9.3555587261
2 0.4336874551 11.8012359664
3 0.4830884161 13.1455044980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.970687476162198
@@ 3 2 -459.880810488595614
@@ 3 3 -459.831409527544281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8319 %
Double Excitation Contribution : 3.1681 %
||T1||/||T2|| : 5.5285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.930354 |
| 1 3 | 4 1 | 61 | | 0.233817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.050439 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.063384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1243 %
Double Excitation Contribution : 2.8757 %
||T1||/||T2|| : 5.8115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.235581 |
| 1 3 | 2 1 | 59 | | -0.561639 |
| 1 3 | 3 1 | 60 | | 0.739761 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.045927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.776612 |
| 1 3 | 3 1 | 60 | | 0.591062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040690 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046599 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056243 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.048076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3252632007 8.8508619240
2 0.4048152780 11.0155840649
3 0.4746755368 12.9165784061
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.989234742933832
@@ 3 2 -459.909682665602247
@@ 3 3 -459.839822406877261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.2350 % / 0.6588 %
||T1||/||T2|| : 10.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.884859 |
| 1 3 | 2 1 | 59 | | 0.255256 |
| 1 3 | 3 1 | 60 | | -0.214136 |
| 1 3 | 4 1 | 61 | | 0.297153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.022622 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027442 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.019489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5636 %
||T1||/||T2|| : 11.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.361687 |
| 1 3 | 2 1 | 59 | | -0.471325 |
| 1 3 | 3 1 | 60 | | 0.764449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004289 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004423 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006080 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.003921 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005935 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004096 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.003967 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005221 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014882 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007178 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006721 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.014759 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006727 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007066 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.009143 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.006481 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005244 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009500 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.005297 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005064 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012592 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010826 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005325 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.004122 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.003534 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005746 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004754 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004472 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006478 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003962 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004078 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004024 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005122 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004119 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.003810 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006774 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004010 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006833 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006484 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004149 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.007366 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006457 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.012026 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004380 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004164 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005067 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.003587 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.006130 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005610 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009626 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004640 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.003711 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005414 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006484 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004149 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.007366 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006457 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.012026 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.004811 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004205 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.007362 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.003774 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009612 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007660 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004661 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.004013 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004784 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.010668 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004418 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.003529 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.004639 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.009287 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004221 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007722 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.004385 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004679 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.014186 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007850 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003962 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.012853 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006607 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007922 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005190 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005730 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006080 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.004288 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004354 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004753 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003804 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.004323 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.003837 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004941 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004251 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004691 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004720 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006164 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003724 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004677 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005705 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.003921 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005935 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004380 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003962 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.004385 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.006245 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006371 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.003657 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005175 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003962 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004975 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.005590 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006227 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.003754 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004117 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005778 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003717 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.003793 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011514 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006382 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006525 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | -0.003538 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.006245 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.006114 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005258 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003594 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.003989 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.003991 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6871 %
||T1||/||T2|| : 10.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.816896 |
| 1 3 | 3 1 | 60 | | 0.544065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023891 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028577 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5184306303 14.1072150665
2 0.5219488646 14.2029510920
3 0.5598763307 15.2350099446
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.796067313376852
@@ 4 2 -459.792549079069033
@@ 4 3 -459.754621612953486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0576 %
Double Excitation Contribution : 2.9424 %
||T1||/||T2|| : 5.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.692455 |
| 3 2 | 1 1 | 23 | | 0.692436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044825 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050746 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044825 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2088 %
Double Excitation Contribution : 2.7912 %
||T1||/||T2|| : 5.9014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.692081 |
| 3 2 | 1 1 | 23 | | 0.692089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042286 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042286 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042285 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4883 %
Double Excitation Contribution : 2.5117 %
||T1||/||T2|| : 6.2300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.690810 |
| 3 2 | 2 1 | 24 | | 0.690806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007627 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007627 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010320 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009407 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010321 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009406 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.006406 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009483 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009232 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010109 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027257 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008020 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012519 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008238 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.012163 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | -0.006548 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016105 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027258 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012519 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.012161 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016105 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027257 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.012162 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012519 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016105 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.006406 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009483 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008236 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009232 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010109 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027258 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012160 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008020 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | 0.006548 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012519 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016105 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.006423 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013324 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.006423 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.006424 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013325 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007547 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013325 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007547 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007547 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007547 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.006424 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013325 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014298 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007893 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.006899 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009938 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008484 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016170 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008730 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010540 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.009775 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011946 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012888 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015916 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008726 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010177 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.007467 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.012592 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008280 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.006987 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014301 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007893 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.007265 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009177 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.009741 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010068 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.007264 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007481 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008857 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009177 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.012592 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.006971 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.007262 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009177 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.008698 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012818 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014299 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007197 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007893 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.025141 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008730 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010120 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.012258 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.012591 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010543 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008772 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.006588 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.012592 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011217 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.009741 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.008699 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007481 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008858 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009177 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011218 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012819 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014300 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007197 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007893 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016171 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008730 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010540 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.012592 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015916 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010177 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.007467 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.012592 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.006971 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.006900 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009938 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010067 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007263 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.025143 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008729 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010120 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.012259 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.012592 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008484 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.009775 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011946 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012889 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010543 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008773 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.006588 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.012592 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008281 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.006987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006339
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5058149031 13.7639236666
2 0.5230979036 14.2342180339
3 0.5342634780 14.5380487696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.808683040576682
@@ 4 2 -459.791400040059727
@@ 4 3 -459.780234465633953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.1997 % / 0.5878 %
||T1||/||T2|| : 11.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.695536 |
| 3 2 | 1 1 | 23 | | 0.695536 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019588 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0944 %
Double Excitation Contribution (+/-): 0.2077 % / 0.6978 %
||T1||/||T2|| : 10.4608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.698807 |
| 3 2 | 1 1 | 23 | | 0.698810 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024380 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3808 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4736 %
||T1||/||T2|| : 12.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.690885 |
| 3 2 | 2 1 | 24 | | 0.690868 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003661 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003662 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005059 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004582 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005060 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004582 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003539 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003970 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007640 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004528 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004342 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004895 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005212 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012686 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006075 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003469 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.005276 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007313 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005212 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012686 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003470 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.005276 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006075 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007313 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003540 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003970 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007641 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004342 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004895 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004528 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003523 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.004971 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004803 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003253 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004101 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003254 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006627 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003726 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006846 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006627 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | 0.003252 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004487 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003727 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003559 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003559 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004803 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003523 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.004971 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.003951 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.003203 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006999 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004749 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007804 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003593 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004198 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004118 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005116 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.004608 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004522 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005613 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003913 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006099 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006149 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003785 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004340 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003211 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.004994 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003724 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003190 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004083 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003461 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006473 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003375 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004680 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005954 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004765 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.003573 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.003657 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004022 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004331 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003359 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003271 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004529 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006230 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004251 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006190 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006138 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007056 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003468 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003918 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.012305 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003541 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003600 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005610 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004352 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004779 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003553 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004225 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004680 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004251 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.003657 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004022 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004332 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003360 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003271 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004529 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004225 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006190 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006139 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007057 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003468 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003918 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006472 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007803 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003593 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005117 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006230 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004198 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006149 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004118 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003375 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.004995 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003724 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.003950 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.003203 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007000 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004749 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005954 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004766 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.003573 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.012304 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003541 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003600 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005610 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004352 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.004609 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004523 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005613 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003913 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006099 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004780 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003785 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004341 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003211 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003553 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003190 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004083 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3144979436469271
Iter. 1: Coupled cluster CCSD energy : -460.3278849581951135
Iter. 2: Coupled cluster CCSD energy : -460.3321463600958623
Iter. 3: Coupled cluster CCSD energy : -460.3321743508474810
Iter. 4: Coupled cluster CCSD energy : -460.3321621390678615
Iter. 5: Coupled cluster CCSD energy : -460.3321627740388067
Iter. 6: Coupled cluster CCSD energy : -460.3321623807019591
Iter. 7: Coupled cluster CCSD energy : -460.3321627669238865
Iter. 8: Coupled cluster CCSD energy : -460.3321627779508844
Iter. 9: Coupled cluster CCSD energy : -460.3321627627848329
Iter. 10: Coupled cluster CCSD energy : -460.3321627573070032
CCSD energy converged to within 0.10D-07 is -460.332162757307
Final 2-norm of the CC vector function: 2.41952884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.3144979436
Total CCSD energy: -460.3321627573
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5063683194 13.7789828914
2 0.5151435403 14.0177687987
3 0.5587654328 15.2047808753
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.825794437888703
@@ 1 2 -459.817019216995618
@@ 1 3 -459.773397324501616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3890 %
Double Excitation Contribution : 4.6110 %
||T1||/||T2|| : 4.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.897782 |
| 1 1 | 4 2 | 47 | | 0.202354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.047879 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.045499 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.045499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6127 %
Double Excitation Contribution : 3.3873 %
||T1||/||T2|| : 5.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.690368 |
| 3 3 | 1 1 | 110 | | 0.690368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054234 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution : 3.6093 %
||T1||/||T2|| : 5.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.687977 |
| 3 3 | 2 1 | 111 | | 0.687977 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012781 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011106 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.016836 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008570 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010804 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008975 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.009211 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.012296 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008888 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.010445 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014589 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007641 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010127 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009509 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012781 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011106 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.016836 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008570 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010804 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008975 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.009211 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.012296 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008888 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.010445 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014589 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007641 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010127 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009509 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.029730 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.014950 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009991 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027017 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017114 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.010735 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022717 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007869 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011591 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.020164 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.020164 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009791 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009791 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.029730 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.014950 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009991 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027017 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017114 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.010735 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022717 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007869 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011591 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008582 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.030293 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013189 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008996 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.011355 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009684 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009875 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012039 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.010811 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014585 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.017684 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010268 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.011792 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.010222 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.010213 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008055 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.031912 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016313 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.014671 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019645 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008298 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.009332 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.007759 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009967 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015316 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022036 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022031 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008582 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.030293 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013189 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008996 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.011355 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009684 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.031912 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016313 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.014671 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019645 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009875 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012039 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.010811 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014585 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.017684 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010268 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.011792 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.010222 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.010213 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008055 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022031 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008298 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.009332 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.007759 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009967 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015316 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022036 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.020483 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012090 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.011455 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013058 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.020483 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012090 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.011455 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013058 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008344 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017270 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.008869 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.008869 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012279 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012279 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008344 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.007599
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4573127586 12.4441131785
2 0.4840542439 13.1717860081
3 0.5035908480 13.7034040504
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.874849998703382
@@ 1 2 -459.848108513446903
@@ 1 3 -459.828571909274558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9294 %
Double Excitation Contribution (+/-): 0.2319 % / 0.8387 %
||T1||/||T2|| : 9.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.760920 |
| 1 1 | 2 2 | 45 | | 0.301239 |
| 1 1 | 3 2 | 46 | | -0.349458 |
| 1 1 | 4 2 | 47 | | 0.345660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005095 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010357 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004540 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.010175 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.017153 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010919 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011188 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.006725 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005140 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005270 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007290 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006396 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004694 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007182 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006929 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.004870 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004289 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009013 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004744 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006913 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005896 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007503 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.010714 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008685 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006490 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009266 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004726 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004868 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005743 |
| 1 1 1 1 | 8 3 2 2 | 51 46 | (-) 1321 | 0.004254 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.008649 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005064 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.008201 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017020 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004571 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005078 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008269 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007829 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004781 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007896 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004346 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008843 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014848 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.017434 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011267 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007768 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008861 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004178 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004258 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005339 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005400 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005624 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005315 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008098 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005880 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.008201 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017020 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004571 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005078 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008269 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007829 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004781 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007896 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004346 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008843 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014848 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.017434 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011267 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007768 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008861 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004178 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004258 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005339 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005400 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005624 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005315 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008098 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005880 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004857 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007703 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004186 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005143 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.004491 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005518 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004314 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005077 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006705 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006026 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005816 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005077 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005315 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005816 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004277 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.010510 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.004990 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004406 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005116 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004797 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004145 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010510 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004406 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005116 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004797 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004145 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004857 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005077 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005315 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005816 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007703 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004186 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005143 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.004491 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005518 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004314 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005077 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006705 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006026 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005816 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010510 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004797 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004145 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004406 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005116 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004277 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.010510 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.004990 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004406 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005116 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004797 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.004139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2195 %
Double Excitation Contribution (+/-): 0.2911 % / 0.4894 %
||T1||/||T2|| : 11.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.680337 |
| 3 3 | 1 1 | 110 | | 0.680337 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0054 %
Double Excitation Contribution (+/-): 0.1866 % / 0.8080 %
||T1||/||T2|| : 9.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.693947 |
| 3 3 | 1 1 | 110 | | -0.693947 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019946
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3422520122 9.3131509997
2 0.4302188867 11.7068514213
3 0.4805579507 13.0766470316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.989910745142026
@@ 2 2 -459.901943870571870
@@ 2 3 -459.851604806610567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9406 %
Double Excitation Contribution : 4.0594 %
||T1||/||T2|| : 4.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.919883 |
| 1 2 | 4 1 | 50 | | 0.241660 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.066187 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.048474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0295 %
Double Excitation Contribution : 3.9705 %
||T1||/||T2|| : 4.9179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.251051 |
| 1 2 | 2 1 | 48 | | -0.539632 |
| 1 2 | 3 1 | 49 | | 0.743402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.055817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9317 %
Double Excitation Contribution : 4.0683 %
||T1||/||T2|| : 4.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.782154 |
| 1 2 | 3 1 | 49 | | 0.573966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047831 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052758 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043398 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.061921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040340
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237428881 8.8094921131
2 0.4024430919 10.9510335975
3 0.4726423575 12.8612527845
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.008419869216084
@@ 2 2 -459.929719665362711
@@ 2 3 -459.859520399781957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9135 %
Double Excitation Contribution (+/-): 0.2151 % / 0.8714 %
||T1||/||T2|| : 9.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.877140 |
| 1 2 | 2 1 | 48 | | 0.263445 |
| 1 2 | 3 1 | 49 | | -0.221784 |
| 1 2 | 4 1 | 50 | | 0.303656 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.029547 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.022333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0284 %
Double Excitation Contribution (+/-): 0.1939 % / 0.7777 %
||T1||/||T2|| : 10.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.371216 |
| 1 2 | 2 1 | 48 | | -0.458175 |
| 1 2 | 3 1 | 49 | | 0.767392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004566 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004629 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006217 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004388 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.006882 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004270 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009653 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007807 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004790 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.008249 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.003959 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006074 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.005367 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009352 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.005297 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005203 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011620 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010391 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006426 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005784 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004489 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016088 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008337 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007633 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005674 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005377 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005990 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.016313 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007627 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004138 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006170 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003975 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006972 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004085 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008571 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006367 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014356 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006028 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004023 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.007713 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.007282 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004607 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004826 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004970 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004233 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004965 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004584 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005098 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006042 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005706 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005913 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006964 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005413 |
| 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.004042 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005126 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007045 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005230 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011164 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005626 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004041 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004294 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004191 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006877 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004543 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004669 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006281 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.003954 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015345 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006234 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008024 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011090 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015492 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005720 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007147 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006254 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007389 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.009846 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.007543 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005781 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004161 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012024 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.009777 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006173 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004485 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008013 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005126 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004038 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004641 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008821 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005674 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004139 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.004798 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006061 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004693 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006019 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005141 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008027 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011818 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004367 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.003954 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005206 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004727 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005624 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.007282 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.005582 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004821 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004077 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006972 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004085 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008571 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006367 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014356 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005141 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008027 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004023 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.007713 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004485 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006222 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007005 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004213 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004089 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004732 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004489 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.003969 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005674 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004423 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006028 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.003954 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006426 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005565 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004054 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004538 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.003943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2323 % / 0.9069 %
||T1||/||T2|| : 9.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.820679 |
| 1 2 | 3 1 | 49 | | 0.534723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025037 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.031423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3422520122 9.3131509997
2 0.4302188867 11.7068514213
3 0.4805579507 13.0766470316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.989910745141913
@@ 3 2 -459.901943870571756
@@ 3 3 -459.851604806610453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9406 %
Double Excitation Contribution : 4.0594 %
||T1||/||T2|| : 4.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.919883 |
| 1 3 | 4 1 | 61 | | 0.241660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.048474 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.066187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0295 %
Double Excitation Contribution : 3.9705 %
||T1||/||T2|| : 4.9179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.251051 |
| 1 3 | 2 1 | 59 | | -0.539632 |
| 1 3 | 3 1 | 60 | | 0.743402 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.055817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9317 %
Double Excitation Contribution : 4.0683 %
||T1||/||T2|| : 4.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.782154 |
| 1 3 | 3 1 | 60 | | 0.573966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043398 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047831 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.061921 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237428881 8.8094921131
2 0.4024430919 10.9510335975
3 0.4726423575 12.8612527845
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.008419869216027
@@ 3 2 -459.929719665362654
@@ 3 3 -459.859520399781843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9135 %
Double Excitation Contribution (+/-): 0.2151 % / 0.8714 %
||T1||/||T2|| : 9.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.877140 |
| 1 3 | 2 1 | 59 | | 0.263445 |
| 1 3 | 3 1 | 60 | | -0.221784 |
| 1 3 | 4 1 | 61 | | 0.303656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.022333 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.029547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0284 %
Double Excitation Contribution (+/-): 0.1939 % / 0.7777 %
||T1||/||T2|| : 10.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.371216 |
| 1 3 | 2 1 | 59 | | -0.458175 |
| 1 3 | 3 1 | 60 | | 0.767392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004566 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006217 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004388 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004023 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.007713 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005141 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008027 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004543 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004669 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006281 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.003954 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015492 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007147 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007389 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015345 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006234 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008024 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.009846 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.007543 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005781 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004161 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009352 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.005297 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005203 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012024 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.009777 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006173 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004485 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008013 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005126 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004727 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005624 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007633 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005674 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005377 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004139 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006061 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004693 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006964 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004629 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.008249 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006972 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004085 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008571 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006367 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014356 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006028 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005413 |
| 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.004042 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005126 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007045 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005230 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011164 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005626 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004041 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004294 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004191 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006877 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006972 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004085 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008571 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006367 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014356 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.005582 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004821 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004077 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.006882 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004270 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009653 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007807 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004790 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.003959 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006074 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011818 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004367 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.003954 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005206 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011620 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010391 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006426 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005784 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004489 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.016313 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008821 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005674 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016088 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008337 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007627 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004138 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006170 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003975 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004023 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.007713 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.004798 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004607 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004826 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004965 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004584 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005098 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006042 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005706 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006019 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005141 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008027 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006028 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004489 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005674 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.003954 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006426 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004485 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.007282 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004089 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006254 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004641 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005674 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005565 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006222 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005720 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004054 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004233 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005913 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.003969 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004538 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004423 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011090 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.005367 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005990 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.007282 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007005 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004970 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004213 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004038 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.003943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2323 % / 0.9069 %
||T1||/||T2|| : 9.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.820679 |
| 1 3 | 3 1 | 60 | | 0.534723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025037 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.031423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5151437540 14.0177746122
2 0.5186391113 14.1128881229
3 0.5539053966 15.0725325627
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.817019003353096
@@ 4 2 -459.813523646042029
@@ 4 3 -459.778257360712871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9660 %
Double Excitation Contribution : 4.0340 %
||T1||/||T2|| : 4.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688055 |
| 3 2 | 1 1 | 23 | | 0.688055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049053 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.059053 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049053 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1737 %
Double Excitation Contribution : 3.8263 %
||T1||/||T2|| : 5.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.687811 |
| 3 2 | 1 1 | 23 | | 0.687812 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046296 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046296 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046296 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1942 %
Double Excitation Contribution : 3.8058 %
||T1||/||T2|| : 5.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.685445 |
| 3 2 | 2 1 | 24 | | 0.685446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007948 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007948 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009976 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011245 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009976 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011245 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.009458 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011976 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010968 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.014195 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033036 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010327 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010450 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016140 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008063 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019803 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033036 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016689 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016140 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019803 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033036 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016140 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016689 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019803 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.009458 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011976 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010450 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010968 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.014195 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033036 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016140 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010327 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008063 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019803 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008585 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.008711 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.008257 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015420 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008585 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.008711 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.008257 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008585 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.008711 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.008257 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015420 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015420 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008585 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.008711 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.008257 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015420 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020907 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012247 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008080 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012368 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017058 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008273 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010686 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.010789 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012397 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014574 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016966 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008623 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010260 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017878 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008998 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007843 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020907 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012247 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011868 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012465 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.012769 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.009191 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011868 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010009 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009023 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012465 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017878 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011868 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012465 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008904 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011548 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016970 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020907 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008476 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012247 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.033333 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008273 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.013815 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014950 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017878 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.008766 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017878 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.012780 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.012769 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011548 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010009 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009023 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012465 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.012780 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016970 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020907 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008476 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012247 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017058 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008273 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010686 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017878 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016966 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010260 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017878 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008904 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008080 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.009191 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011868 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.033333 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008273 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.013815 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014950 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017878 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012368 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.010789 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012397 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014574 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.008766 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008623 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017878 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008998 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.007803
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5035889708 13.7033529689
2 0.5192001078 14.1281536147
3 0.5303112087 14.4305020513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.828573786485777
@@ 4 2 -459.812962649524025
@@ 4 3 -459.801851548589070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.1866 % / 0.8081 %
||T1||/||T2|| : 9.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693948 |
| 3 2 | 1 1 | 23 | | 0.693948 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022034 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8134 %
Double Excitation Contribution (+/-): 0.1979 % / 0.9887 %
||T1||/||T2|| : 9.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.697159 |
| 3 2 | 1 1 | 23 | | 0.697159 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028472 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.1451 % / 0.7224 %
||T1||/||T2|| : 10.6899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689430 |
| 3 2 | 2 1 | 24 | | 0.689431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003848 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003848 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005480 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005718 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005480 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005718 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004532 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004644 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.003863 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008483 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005730 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004776 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005663 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005071 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016607 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008471 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007577 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009443 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005071 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016607 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007577 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008471 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009443 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004532 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004644 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.003863 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008483 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004776 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005663 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005730 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005497 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004984 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.004171 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004596 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004333 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.004644 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.004171 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005057 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004596 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004333 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.004644 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007990 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004108 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006578 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007990 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004843 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004108 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004984 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005497 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.003912 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006813 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004014 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004246 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008776 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003914 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004335 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005447 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005407 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004109 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006093 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003832 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007253 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006016 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004050 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004582 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005217 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004039 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004720 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004117 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005427 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006480 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005936 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004447 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006135 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004993 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004634 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006312 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009120 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005892 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008552 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006439 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010820 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004289 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006129 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016152 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004758 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006823 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005973 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004409 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003871 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004439 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006480 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005892 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004993 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004634 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006312 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004439 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008552 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006439 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010820 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004289 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006129 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005427 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008776 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003914 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005447 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009120 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004335 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006016 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005217 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004039 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.003912 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006813 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004014 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005936 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004447 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006135 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016152 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004758 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006823 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005973 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004246 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005407 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004109 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006093 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003832 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007253 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004409 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004050 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004582 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003871 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004720 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.003726
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3321627573070032
Iter. 1: Coupled cluster CC3 energy : -460.3410760312521006
Iter. 2: Coupled cluster CC3 energy : -460.3415313778880886
Iter. 3: Coupled cluster CC3 energy : -460.3416442552918397
Iter. 4: Coupled cluster CC3 energy : -460.3416473722356841
Iter. 5: Coupled cluster CC3 energy : -460.3416454824964603
Iter. 6: Coupled cluster CC3 energy : -460.3416455495889181
Iter. 7: Coupled cluster CC3 energy : -460.3416456130196934
Iter. 8: Coupled cluster CC3 energy : -460.3416456106929786
CC3 energy converged to within 0.10D-07 is -460.341645610693
Final 2-norm of the CC vector function: 5.59350126D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.3321627573
Total CC3 energy: -460.3416456107
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.558765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5040972062 13.7171827569
2 0.5133474543 13.9688948133
3 0.5578727081 15.1804885996
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.837548404500581
@@ 1 2 -459.828298156352616
@@ 1 3 -459.783772902622331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3185 %
Double Excitation Contribution : 5.6815 %
||T1||/||T2|| : 4.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.895090 |
| 1 1 | 4 2 | 47 | | 0.200405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054994 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055508 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0287 %
Double Excitation Contribution : 3.9713 %
||T1||/||T2|| : 4.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688328 |
| 3 3 | 1 1 | 110 | | 0.688328 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060269 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9130 %
Double Excitation Contribution : 4.0870 %
||T1||/||T2|| : 4.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.686338 |
| 3 3 | 2 1 | 111 | | 0.686338 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014010 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012208 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018148 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008982 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.008947 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012062 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009458 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010968 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.013593 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.009296 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.011993 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015889 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010860 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010152 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014010 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012208 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018148 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008982 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.008947 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012062 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009458 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010968 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.013593 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.009296 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.011993 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015889 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010860 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010152 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.033172 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.015227 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010953 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029128 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017880 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011001 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023336 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011775 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.023694 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.023694 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010540 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010540 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.033172 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.015227 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010953 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029128 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017880 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011001 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023336 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011775 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008600 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.032439 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013556 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009292 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012205 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010438 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010609 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013021 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011966 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015535 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018833 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010764 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012098 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011442 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.011236 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008388 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.034285 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016914 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.016119 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020337 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009996 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011304 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008645 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008855 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010770 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016097 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022941 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022775 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008600 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.032439 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013556 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009292 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012205 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010438 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.034285 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016914 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.016119 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020337 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010609 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013021 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011966 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015535 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018833 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010764 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012098 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011442 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.011236 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008388 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022775 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009996 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011304 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008645 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008855 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010770 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016097 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022941 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.021871 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012566 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.012665 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013401 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.021871 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012566 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.012665 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013401 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008324 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017826 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.010040 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.010040 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012693 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012693 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008324 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.008087
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= 0.557873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504097 13.717190
2 0.513348 13.968904
3 0.557873 15.180507
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 -459.783772212882184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3185 %
Double Excitation Contribution : 5.6815 %
||T1||/||T2|| : 4.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.895090 |
| 1 1 | 4 2 | 47 | | 0.200405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054994 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055508 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0287 %
Double Excitation Contribution : 3.9713 %
||T1||/||T2|| : 4.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688328 |
| 3 3 | 1 1 | 110 | | 0.688328 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060269 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9130 %
Double Excitation Contribution : 4.0870 %
||T1||/||T2|| : 4.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.686338 |
| 3 3 | 2 1 | 111 | | 0.686338 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014010 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012208 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018148 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008982 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.008947 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012062 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009458 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010968 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.013593 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.009296 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.011993 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015889 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010860 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010152 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014010 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012208 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018148 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008982 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.008947 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012062 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009458 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010968 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.013593 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.009296 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.011993 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015889 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010860 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010152 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.033172 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.015227 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010953 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029128 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017880 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011001 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023336 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011775 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.023694 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.023694 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010540 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010540 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.033172 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.015227 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010953 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029128 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017880 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011001 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023336 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011775 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008600 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.032439 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013556 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009292 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012205 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010438 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010609 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013021 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011966 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015535 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018833 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010764 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012098 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011442 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.011236 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008388 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.034285 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016914 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.016119 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020337 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009996 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011304 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008645 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008856 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010770 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016097 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022941 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022775 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008600 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.032439 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013556 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009292 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012205 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010438 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.034285 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016914 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.016119 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020337 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010609 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013021 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011966 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015535 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018833 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010764 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012098 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011442 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.011236 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008388 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022775 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009996 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011304 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008645 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008856 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010770 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016097 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022941 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.021871 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012566 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.012665 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013401 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.021871 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012566 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.012665 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013401 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008324 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017826 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.010040 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.010040 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012693 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012693 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008324 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.008087
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= 0.513348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504150 13.718623
2 0.513401 13.970355
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.828244506246847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3393 %
Double Excitation Contribution : 5.6607 %
||T1||/||T2|| : 4.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.895207 |
| 1 1 | 4 2 | 47 | | 0.200415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054871 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055269 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0399 %
Double Excitation Contribution : 3.9601 %
||T1||/||T2|| : 4.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688368 |
| 3 3 | 1 1 | 110 | | 0.688368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060137 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039800
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504161 13.718912
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.837484847471160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3431 %
Double Excitation Contribution : 5.6569 %
||T1||/||T2|| : 4.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.895226 |
| 1 1 | 4 2 | 47 | | 0.200426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054844 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055237 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.194261
Printed all double excitations greater than 0.047568
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.503591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564003316 12.4192847754
2 0.4834304466 13.1548116203
3 0.5022539099 13.6670241127
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.885245279140690
@@ 1 2 -459.858215164128183
@@ 1 3 -459.839391700812598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2856 % / 1.0118 %
||T1||/||T2|| : 8.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.762456 |
| 1 1 | 2 2 | 45 | | 0.299540 |
| 1 1 | 3 2 | 46 | | -0.346619 |
| 1 1 | 4 2 | 47 | | 0.344145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005342 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011729 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004968 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011159 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018884 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011933 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012286 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007050 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005410 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005475 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007660 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006864 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004982 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007853 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007504 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005210 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004627 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009730 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005087 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007501 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006164 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007967 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012401 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009910 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006921 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009630 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005030 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006287 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009311 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005328 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009084 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018819 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004657 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008582 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008412 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005246 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008542 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009641 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017958 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020878 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013191 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008495 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009655 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004984 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004593 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005919 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006433 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005744 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008933 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006588 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009084 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018819 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004657 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008582 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008412 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005246 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008542 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009641 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017958 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020878 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013191 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008495 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009655 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004984 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004593 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005919 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006433 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005744 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008933 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006588 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004582 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004582 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005102 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008453 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005410 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005278 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006379 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004916 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007573 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006416 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006287 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005744 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006287 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004770 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012721 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005627 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005576 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004970 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012721 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005576 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004970 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005102 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005744 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006287 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008453 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005410 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005278 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006379 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004916 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007573 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006416 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006287 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012721 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005576 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004970 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004770 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012721 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005627 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005576 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.004556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0816 %
Double Excitation Contribution (+/-): 0.3615 % / 0.5569 %
||T1||/||T2|| : 10.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.680582 |
| 3 3 | 1 1 | 110 | | 0.680582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8078 %
Double Excitation Contribution (+/-): 0.2247 % / 0.9675 %
||T1||/||T2|| : 9.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.693853 |
| 3 3 | 1 1 | 110 | | -0.693853 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021838
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= 0.502254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456399 12.419262
2 0.483430 13.154801
3 0.502253 13.667011
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 -459.839392192405171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2856 % / 1.0118 %
||T1||/||T2|| : 8.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.762456 |
| 1 1 | 2 2 | 45 | | 0.299540 |
| 1 1 | 3 2 | 46 | | -0.346619 |
| 1 1 | 4 2 | 47 | | 0.344146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005342 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011729 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004968 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011159 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018884 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011933 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012286 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007050 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005410 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005475 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007660 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006864 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004982 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007853 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007504 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005210 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004627 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009730 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005087 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007501 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006164 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007967 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012401 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009910 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006921 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009630 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005030 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006287 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009311 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005328 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009084 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018819 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004657 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008582 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008412 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005246 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008542 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009641 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017958 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020878 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013191 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008495 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009655 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004984 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004593 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005919 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006433 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005744 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008933 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006588 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009084 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018819 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004657 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008582 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008412 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005246 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008542 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009641 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017958 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020878 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013191 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008495 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009655 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004984 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004593 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005919 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006433 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005744 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008933 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006588 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004582 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004582 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005102 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008453 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005410 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005278 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006379 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004916 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007573 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006416 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006287 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005744 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006287 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004770 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012721 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005627 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005576 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004970 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012721 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005576 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004970 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005102 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005744 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006287 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008453 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005410 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005278 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006379 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004916 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007573 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006416 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006287 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012721 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005576 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004970 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004770 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012721 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005627 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005576 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.004556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0816 %
Double Excitation Contribution (+/-): 0.3615 % / 0.5569 %
||T1||/||T2|| : 10.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.680582 |
| 3 3 | 1 1 | 110 | | 0.680582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8078 %
Double Excitation Contribution (+/-): 0.2247 % / 0.9675 %
||T1||/||T2|| : 9.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.693853 |
| 3 3 | 1 1 | 110 | | -0.693853 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021838
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= 0.483430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456415 12.419684
2 0.483425 13.154653
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.858220997477645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.2852 % / 1.0107 %
||T1||/||T2|| : 8.7273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.762485 |
| 1 1 | 2 2 | 45 | | 0.299536 |
| 1 1 | 3 2 | 46 | | -0.346602 |
| 1 1 | 4 2 | 47 | | 0.344134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005340 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011719 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004965 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011152 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018871 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011925 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012279 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007049 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005409 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005474 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007658 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006862 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004981 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007849 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007500 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005207 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004626 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009726 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005085 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007498 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006162 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007959 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012391 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009902 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006918 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009627 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005029 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006284 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009307 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005327 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009076 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018805 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004658 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008581 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008409 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005243 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008537 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009636 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017932 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020849 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013179 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008491 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009651 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004979 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006133 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004586 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005914 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006430 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005741 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008927 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006583 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009076 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018805 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004658 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008581 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008409 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005243 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008537 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009636 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017932 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020849 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013179 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008491 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009651 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004979 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006133 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004586 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005914 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006430 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005741 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008927 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006583 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004579 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004579 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005100 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008448 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005409 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005274 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006373 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004914 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005707 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007567 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006414 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006284 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005707 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005741 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006284 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004768 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012710 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005625 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005573 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004967 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012710 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005573 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004967 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005100 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005707 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005741 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006284 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008448 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005409 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005274 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006373 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004914 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005707 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007567 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006414 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006284 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012710 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005573 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004967 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004768 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012710 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005625 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005573 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.004554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0816 %
Double Excitation Contribution (+/-): 0.3615 % / 0.5570 %
||T1||/||T2|| : 10.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.680581 |
| 3 3 | 1 1 | 110 | | 0.680581 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456438 12.420309
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.885207657441356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7064 %
Double Excitation Contribution (+/-): 0.2846 % / 1.0090 %
||T1||/||T2|| : 8.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.762522 |
| 1 1 | 2 2 | 45 | | 0.299525 |
| 1 1 | 3 2 | 46 | | -0.346587 |
| 1 1 | 4 2 | 47 | | 0.344125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005338 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011704 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004960 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011142 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018854 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011916 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012270 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007047 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005407 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005472 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007656 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006857 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004978 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007843 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007496 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005204 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004623 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009720 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005082 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007493 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006161 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007948 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012374 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009890 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006915 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009623 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004938 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005027 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006279 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009302 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005325 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009066 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018787 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004658 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005142 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008580 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008404 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005239 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008532 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009630 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017890 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020805 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013159 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008485 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009645 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004970 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006125 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004578 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005908 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006423 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005737 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008919 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006576 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009066 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018787 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004658 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005142 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008580 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008404 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005239 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008532 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009630 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017890 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020805 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013159 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008485 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009645 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004970 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006125 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004578 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005908 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006423 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005737 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008919 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006576 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004574 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004574 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005097 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008441 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005407 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005267 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006366 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004909 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005701 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007558 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006411 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006280 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005701 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005737 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006280 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004762 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012691 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005621 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004799 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005567 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004962 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012691 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004799 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005567 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004962 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005097 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005701 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005737 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006280 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008441 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005407 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005267 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006366 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004909 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005701 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007558 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006411 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006280 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012691 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005567 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004962 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004799 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004762 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012691 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005621 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004799 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005567 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.004549
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.480558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400453964 9.2531059310
2 0.4285407411 11.6611867567
3 0.4783477000 13.0165030505
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.001600214266205
@@ 2 2 -459.913104869556207
@@ 2 3 -459.863297910699089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1211 %
Double Excitation Contribution : 4.8789 %
||T1||/||T2|| : 4.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.915571 |
| 1 2 | 4 1 | 50 | | 0.241437 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075786 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3870 %
Double Excitation Contribution : 4.6130 %
||T1||/||T2|| : 4.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.247050 |
| 1 2 | 2 1 | 48 | | -0.537544 |
| 1 2 | 3 1 | 49 | | 0.742338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1260 %
Double Excitation Contribution : 4.8740 %
||T1||/||T2|| : 4.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.780776 |
| 1 2 | 3 1 | 49 | | 0.568900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056713 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058749 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049457 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044154
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= 0.478348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340046 9.253135
2 0.428542 11.661232
3 0.478349 13.016534
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 -459.863296788968682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1211 %
Double Excitation Contribution : 4.8789 %
||T1||/||T2|| : 4.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.915573 |
| 1 2 | 4 1 | 50 | | 0.241436 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075786 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3870 %
Double Excitation Contribution : 4.6130 %
||T1||/||T2|| : 4.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.247041 |
| 1 2 | 2 1 | 48 | | -0.537550 |
| 1 2 | 3 1 | 49 | | 0.742336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1260 %
Double Excitation Contribution : 4.8740 %
||T1||/||T2|| : 4.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.780771 |
| 1 2 | 3 1 | 49 | | 0.568907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056713 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058750 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049456 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044154
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= 0.428542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340106 9.254758
2 0.428602 11.662861
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.913043348774806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1398 %
Double Excitation Contribution : 4.8602 %
||T1||/||T2|| : 4.4244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.915715 |
| 1 2 | 4 1 | 50 | | 0.241369 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075523 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4007 %
Double Excitation Contribution : 4.5993 %
||T1||/||T2|| : 4.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.247002 |
| 1 2 | 2 1 | 48 | | -0.537622 |
| 1 2 | 3 1 | 49 | | 0.742392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042892
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340207 9.257510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340207 9.257508
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.001438433083706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1696 %
Double Excitation Contribution : 4.8304 %
||T1||/||T2|| : 4.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.915916 |
| 1 2 | 4 1 | 50 | | 0.241317 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075106 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043956
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.472642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3223303050 8.7710537715
2 0.4015143463 10.9257611418
3 0.4709357293 12.8148130691
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.019315305704708
@@ 2 2 -459.940131264437298
@@ 2 3 -459.870709881360824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6835 %
Double Excitation Contribution (+/-): 0.2712 % / 1.0453 %
||T1||/||T2|| : 8.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.877554 |
| 1 2 | 2 1 | 48 | | 0.261481 |
| 1 2 | 3 1 | 49 | | -0.219257 |
| 1 2 | 4 1 | 50 | | 0.302769 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034121 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9130 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.366226 |
| 1 2 | 2 1 | 48 | | -0.460918 |
| 1 2 | 3 1 | 49 | | 0.767071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005234 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008516 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004800 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011556 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009092 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005113 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009025 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006592 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006578 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011192 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006109 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005609 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012781 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011132 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006924 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006014 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004681 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017952 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008985 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007979 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005844 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005512 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007077 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018897 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008810 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004738 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006919 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007416 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004355 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009216 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006798 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015319 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006424 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004473 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008420 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008255 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004882 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005077 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005476 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004640 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005402 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004974 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005508 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006585 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004316 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006098 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006435 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007529 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005967 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005507 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007507 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005576 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011936 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006218 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004475 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004477 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004313 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007045 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005016 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004986 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006668 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017769 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007164 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008403 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013736 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018703 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006891 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008600 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006785 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007966 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011326 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008515 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006226 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004388 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014381 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011504 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006927 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004983 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008617 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005468 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004526 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004978 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009410 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005844 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004452 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005396 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004328 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006594 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005056 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006393 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005305 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008244 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013448 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004809 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004449 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005482 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005773 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008255 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006330 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005168 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004344 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007416 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004355 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009216 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006798 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015319 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005305 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008244 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004473 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008420 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004983 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006889 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007823 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004800 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004529 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005072 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004681 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004317 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005844 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004589 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006424 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006924 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006211 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004481 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004798 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0986 %
||T1||/||T2|| : 8.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.820036 |
| 1 2 | 3 1 | 49 | | 0.533609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025608 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029529 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.035799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
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= 0.470936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322329 8.771022
2 0.401514 10.925743
3 0.470934 12.814779
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 -459.870711122178193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.2712 % / 1.0453 %
||T1||/||T2|| : 8.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.877559 |
| 1 2 | 2 1 | 48 | | 0.261473 |
| 1 2 | 3 1 | 49 | | -0.219247 |
| 1 2 | 4 1 | 50 | | 0.302767 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034122 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9130 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.366212 |
| 1 2 | 2 1 | 48 | | -0.460924 |
| 1 2 | 3 1 | 49 | | 0.767073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005234 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008516 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004800 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011555 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009092 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005113 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009025 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006592 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006578 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011192 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006109 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005609 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012781 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011132 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006924 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006014 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004681 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017952 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008985 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007979 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005844 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005512 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007077 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018897 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008810 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004738 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006919 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007415 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004355 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009216 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006798 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015320 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006425 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004473 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008420 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008255 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004882 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005077 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005476 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004640 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005402 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004974 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005508 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006585 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004317 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006098 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006435 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007529 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005967 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005507 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007507 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005576 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011936 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006218 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004475 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004477 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004313 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007045 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005016 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004986 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006667 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017769 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007164 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008402 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013735 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018703 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006891 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008600 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006785 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007965 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011326 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008515 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006226 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004388 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014381 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011504 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006927 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004983 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008617 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005468 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004526 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004978 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009410 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005844 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004452 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005396 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004328 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006594 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005056 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006393 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005305 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008244 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013448 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004809 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004450 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005482 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005773 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008255 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006330 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005169 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004344 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007415 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004355 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009216 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006798 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015320 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005305 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008244 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004473 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008420 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004983 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006889 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007823 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004800 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004529 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005072 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004681 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004317 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005844 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004589 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006425 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006924 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006211 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004481 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004798 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0986 %
||T1||/||T2|| : 8.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.820033 |
| 1 2 | 3 1 | 49 | | 0.533614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025608 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029529 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.035799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
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= 0.401514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322397 8.772857
2 0.401574 10.927393
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.940071284687690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.2695 % / 1.0401 %
||T1||/||T2|| : 8.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.877656 |
| 1 2 | 2 1 | 48 | | 0.261422 |
| 1 2 | 3 1 | 49 | | -0.219166 |
| 1 2 | 4 1 | 50 | | 0.302704 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033957 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8533 %
Double Excitation Contribution (+/-): 0.2374 % / 0.9093 %
||T1||/||T2|| : 9.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.366156 |
| 1 2 | 2 1 | 48 | | -0.460980 |
| 1 2 | 3 1 | 49 | | 0.767104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004614 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005217 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006799 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004684 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008452 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004775 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011496 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009053 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005104 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009008 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006584 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006546 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011144 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006082 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005602 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012754 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011121 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006914 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006011 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004678 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017908 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008971 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007973 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005842 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005511 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007050 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018831 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008775 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004719 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006902 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007398 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004350 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009204 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006788 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015299 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006419 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004465 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008406 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008231 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004874 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005071 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005456 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004632 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005392 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004964 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005498 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006573 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004309 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006091 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006422 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007515 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005956 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005492 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007498 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005566 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011919 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006202 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004470 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004474 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004312 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007043 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005000 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004973 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006655 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017666 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007129 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008391 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013631 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018583 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006850 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008552 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006770 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007952 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011288 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008493 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006218 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004385 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014308 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011451 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006903 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004975 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008603 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005460 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004515 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004969 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009399 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005842 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004447 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005380 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004305 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006579 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005048 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006383 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005304 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008242 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013408 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004789 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004439 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005479 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005771 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008231 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006310 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005162 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004338 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007398 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004350 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009204 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006788 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015299 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005304 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008242 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004465 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008406 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004975 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006872 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007802 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004783 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004524 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005066 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004678 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004311 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005842 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004587 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006419 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006914 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006193 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004475 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004792 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004283
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322470 8.774865
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.019175243503639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6977 %
Double Excitation Contribution (+/-): 0.2676 % / 1.0346 %
||T1||/||T2|| : 8.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.877744 |
| 1 2 | 2 1 | 48 | | 0.261383 |
| 1 2 | 3 1 | 49 | | -0.219074 |
| 1 2 | 4 1 | 50 | | 0.302667 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033786 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.480558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400453964 9.2531059310
2 0.4285407411 11.6611867567
3 0.4783477000 13.0165030505
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.001600214266205
@@ 3 2 -459.913104869556207
@@ 3 3 -459.863297910699089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1211 %
Double Excitation Contribution : 4.8789 %
||T1||/||T2|| : 4.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.915571 |
| 1 3 | 4 1 | 61 | | 0.241437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058636 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3870 %
Double Excitation Contribution : 4.6130 %
||T1||/||T2|| : 4.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.247050 |
| 1 3 | 2 1 | 59 | | -0.537544 |
| 1 3 | 3 1 | 60 | | 0.742338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1260 %
Double Excitation Contribution : 4.8740 %
||T1||/||T2|| : 4.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.780776 |
| 1 3 | 3 1 | 60 | | 0.568900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049457 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056713 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069557 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044154
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= 0.478348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340046 9.253135
2 0.428542 11.661232
3 0.478349 13.016534
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 -459.863296788968626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1211 %
Double Excitation Contribution : 4.8789 %
||T1||/||T2|| : 4.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.915573 |
| 1 3 | 4 1 | 61 | | 0.241436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058637 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3870 %
Double Excitation Contribution : 4.6130 %
||T1||/||T2|| : 4.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.247041 |
| 1 3 | 2 1 | 59 | | -0.537550 |
| 1 3 | 3 1 | 60 | | 0.742336 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1260 %
Double Excitation Contribution : 4.8740 %
||T1||/||T2|| : 4.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.780771 |
| 1 3 | 3 1 | 60 | | 0.568907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049456 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056713 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069557 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044154
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= 0.428542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340106 9.254758
2 0.428602 11.662861
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.913043348774750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1398 %
Double Excitation Contribution : 4.8602 %
||T1||/||T2|| : 4.4244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.915715 |
| 1 3 | 4 1 | 61 | | 0.241369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058358 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4007 %
Double Excitation Contribution : 4.5993 %
||T1||/||T2|| : 4.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.247002 |
| 1 3 | 2 1 | 59 | | -0.537622 |
| 1 3 | 3 1 | 60 | | 0.742392 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042892
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340207 9.257510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340207 9.257508
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.001438433083706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1696 %
Double Excitation Contribution : 4.8304 %
||T1||/||T2|| : 4.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.915916 |
| 1 3 | 4 1 | 61 | | 0.241317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057916 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043956
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.472642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3223303050 8.7710537715
2 0.4015143463 10.9257611418
3 0.4709357293 12.8148130691
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.019315305704708
@@ 3 2 -459.940131264437298
@@ 3 3 -459.870709881360824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6835 %
Double Excitation Contribution (+/-): 0.2712 % / 1.0453 %
||T1||/||T2|| : 8.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.877554 |
| 1 3 | 2 1 | 59 | | 0.261481 |
| 1 3 | 3 1 | 60 | | -0.219257 |
| 1 3 | 4 1 | 61 | | 0.302769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026988 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9130 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.366226 |
| 1 3 | 2 1 | 59 | | -0.460918 |
| 1 3 | 3 1 | 60 | | 0.767071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004473 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008420 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005305 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008244 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005016 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004986 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006668 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018703 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008600 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007966 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017769 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007164 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008403 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011326 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008515 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006226 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004388 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011192 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006109 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005609 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014381 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011504 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006927 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004983 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008617 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005468 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005773 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007979 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005844 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005512 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004452 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004328 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006594 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005056 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007529 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005234 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009025 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007416 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004355 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009216 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006798 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015319 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006424 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005967 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005507 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007507 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005576 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011936 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006218 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004475 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004477 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004313 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007045 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007416 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004355 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009216 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006798 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015319 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006330 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005168 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004344 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008516 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004800 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011556 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009092 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005113 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006592 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013448 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004809 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004449 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005482 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012781 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011132 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006924 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006014 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004681 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018897 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009410 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005844 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017952 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008985 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008810 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004738 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006919 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004473 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008420 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005396 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004882 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005077 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005402 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004974 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005508 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006585 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004316 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006098 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006393 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005305 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008244 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006424 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004681 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005844 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006924 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004983 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008255 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004529 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006785 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004978 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005844 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006211 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006889 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006891 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004481 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004640 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006435 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004317 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004798 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004589 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013736 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006578 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007077 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008255 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007823 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005476 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004800 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004526 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0986 %
||T1||/||T2|| : 8.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.820036 |
| 1 3 | 3 1 | 60 | | 0.533609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029529 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.035799 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
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= 0.470936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322329 8.771022
2 0.401514 10.925743
3 0.470934 12.814779
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 -459.870711122178193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.2712 % / 1.0453 %
||T1||/||T2|| : 8.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.877559 |
| 1 3 | 2 1 | 59 | | 0.261473 |
| 1 3 | 3 1 | 60 | | -0.219247 |
| 1 3 | 4 1 | 61 | | 0.302767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026988 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9130 %
||T1||/||T2|| : 9.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.366212 |
| 1 3 | 2 1 | 59 | | -0.460924 |
| 1 3 | 3 1 | 60 | | 0.767073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004473 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008420 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005305 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008244 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005016 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004986 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006667 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018703 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008600 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007965 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017769 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007164 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008402 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011326 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008515 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006226 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004388 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011192 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006109 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005609 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014381 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011504 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006927 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004983 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008617 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005468 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005773 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007979 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005844 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005512 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004452 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004328 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006594 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005056 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007529 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005234 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009025 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007415 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004355 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009216 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006798 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015320 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006425 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005967 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005507 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007507 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005576 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011936 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006218 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004475 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004477 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004313 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007045 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007415 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004355 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009216 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006798 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015320 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006330 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005169 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004344 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008516 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004800 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011555 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009092 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005113 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006592 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013448 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004809 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004450 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005482 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012781 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011132 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006924 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006014 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004681 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018897 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009410 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005844 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017952 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008985 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008810 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004738 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006919 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004473 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008420 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005396 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004882 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005077 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005402 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004974 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005508 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006585 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004317 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006098 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006393 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005305 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008244 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006425 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004681 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005844 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006924 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004983 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008255 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004529 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006785 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004978 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005844 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006211 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006889 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006891 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004481 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004640 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006435 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004317 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004798 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004589 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013735 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006578 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007077 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008255 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007823 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005476 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004800 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004526 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.2956 % / 1.0986 %
||T1||/||T2|| : 8.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.820033 |
| 1 3 | 3 1 | 60 | | 0.533614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029529 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.035799 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
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= 0.401514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322397 8.772857
2 0.401574 10.927393
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.940071284687690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.2695 % / 1.0401 %
||T1||/||T2|| : 8.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.877656 |
| 1 3 | 2 1 | 59 | | 0.261422 |
| 1 3 | 3 1 | 60 | | -0.219166 |
| 1 3 | 4 1 | 61 | | 0.302704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026820 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8533 %
Double Excitation Contribution (+/-): 0.2374 % / 0.9093 %
||T1||/||T2|| : 9.2848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.366156 |
| 1 3 | 2 1 | 59 | | -0.460980 |
| 1 3 | 3 1 | 60 | | 0.767104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004614 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006799 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004684 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004465 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008406 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005304 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008242 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005000 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004973 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006655 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018583 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008552 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007952 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017666 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007129 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008391 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011288 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008493 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006218 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004385 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011144 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006082 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005602 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014308 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011451 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006903 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004975 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008603 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005460 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005771 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007973 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005842 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005511 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004447 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004305 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006579 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005048 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007515 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005217 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009008 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007398 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004350 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009204 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006788 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015299 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006419 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005956 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005492 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007498 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005566 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011919 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006202 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004470 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004474 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004312 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007043 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007398 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004350 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009204 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006788 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015299 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006310 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005162 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004338 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008452 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004775 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011496 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009053 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005104 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006584 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013408 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004789 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004439 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005479 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012754 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011121 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006914 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006011 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004678 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018831 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009399 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005842 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017908 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008971 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008775 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004719 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006902 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004465 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008406 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005380 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004874 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005071 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005392 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004964 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005498 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006573 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004309 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006091 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006383 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005304 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008242 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006419 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004678 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005842 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006914 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004975 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008231 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004524 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006770 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004969 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005842 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006193 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006872 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006850 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004475 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004632 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006422 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004311 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004792 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004587 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013631 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006546 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007050 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008231 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007802 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005456 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004783 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004515 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004283
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322470 8.774865
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.019175243503582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6977 %
Double Excitation Contribution (+/-): 0.2676 % / 1.0346 %
||T1||/||T2|| : 8.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.877744 |
| 1 3 | 2 1 | 59 | | 0.261383 |
| 1 3 | 3 1 | 60 | | -0.219074 |
| 1 3 | 4 1 | 61 | | 0.302667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026647 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022823
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.553905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5133530888 13.9690481343
2 0.5168481409 14.0641533400
3 0.5529965769 15.0478023220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.828292521907997
@@ 4 2 -459.824797469801297
@@ 4 3 -459.788649033748811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2416 %
Double Excitation Contribution : 4.7584 %
||T1||/||T2|| : 4.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685497 |
| 3 2 | 1 1 | 23 | | 0.685497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056024 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.064007 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056024 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.064007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution : 4.5826 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685194 |
| 3 2 | 1 1 | 23 | | 0.685194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053385 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053385 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053385 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6958 %
Double Excitation Contribution : 4.3042 %
||T1||/||T2|| : 4.7152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683779 |
| 3 2 | 2 1 | 24 | | 0.683780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010367 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011464 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010367 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011464 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.010098 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012912 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012118 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015057 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035118 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010814 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017178 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011610 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017543 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008482 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020527 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035118 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017178 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017543 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020527 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035118 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017543 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017178 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020527 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.010098 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012912 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011610 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012118 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015057 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035118 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017543 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010814 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008482 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017178 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020527 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.008451 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009976 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010043 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009470 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016481 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.008451 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009976 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010043 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009470 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.008451 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009976 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010043 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009470 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016481 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016481 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.008451 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009976 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010043 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009470 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016481 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022236 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012672 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009779 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020147 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009809 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011495 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.011957 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013577 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015757 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018727 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009117 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010715 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018426 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009371 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022236 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012672 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012957 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012829 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008358 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.013853 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010751 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012957 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010756 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009657 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012829 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018426 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012957 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012829 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008574 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012506 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018096 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022236 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008806 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012672 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037079 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009809 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015110 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015624 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018426 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009672 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018426 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013361 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.013853 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012506 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010756 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009657 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012829 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013361 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008358 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018096 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022236 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008806 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012672 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020147 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009809 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011495 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018426 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018727 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010715 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018426 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008574 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009779 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010751 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012957 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037079 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009809 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015110 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015624 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018426 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012786 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.011957 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013577 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015757 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009672 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009117 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018426 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.008299
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= 0.552997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513354 13.969066
2 0.516849 14.064167
3 0.552997 15.047821
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 -459.788648341915234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2416 %
Double Excitation Contribution : 4.7584 %
||T1||/||T2|| : 4.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685497 |
| 3 2 | 1 1 | 23 | | 0.685497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056024 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.064007 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056024 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.064007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution : 4.5826 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685194 |
| 3 2 | 1 1 | 23 | | 0.685194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053385 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053385 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053385 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6958 %
Double Excitation Contribution : 4.3042 %
||T1||/||T2|| : 4.7152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683780 |
| 3 2 | 2 1 | 24 | | 0.683780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010367 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011464 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010367 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011464 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.010098 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012912 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012118 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015057 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035118 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010814 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017178 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011609 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017543 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008482 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020527 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035118 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017178 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017543 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020527 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035118 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017543 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017178 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020527 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.010098 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012912 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011609 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012118 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015057 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035118 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017543 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010814 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008482 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017178 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020527 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.008451 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009976 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010043 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009470 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016481 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.008451 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009976 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010043 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009470 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.008451 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009976 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010043 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009470 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016481 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016481 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.008451 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009976 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010043 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009470 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016481 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022236 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012672 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009779 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020147 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009809 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011495 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.011957 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013577 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015757 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018727 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009117 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010715 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018426 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009371 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022236 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012672 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012957 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012829 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008358 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.013853 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010751 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012957 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010756 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009657 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012829 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018426 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012957 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012829 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008574 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012506 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018096 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022236 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008806 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012672 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037079 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009809 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015110 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015624 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018426 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009672 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018426 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013361 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.013853 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012506 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010756 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009657 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012829 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013361 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008358 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018096 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022236 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008806 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012672 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020147 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009809 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011495 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018426 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018727 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010715 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018426 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008574 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009779 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010751 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012957 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037079 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009809 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015110 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015624 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018426 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012786 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.011957 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013577 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015757 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009672 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009117 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018426 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.008299
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= 0.516849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513397 13.970238
2 0.516887 14.065223
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.824758163135868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2535 %
Double Excitation Contribution : 4.7465 %
||T1||/||T2|| : 4.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685541 |
| 3 2 | 1 1 | 23 | | 0.685541 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055896 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063908 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055896 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4283 %
Double Excitation Contribution : 4.5717 %
||T1||/||T2|| : 4.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685234 |
| 3 2 | 1 1 | 23 | | 0.685234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053279 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053279 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053279 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513399 13.970306
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.828246297537021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2535 %
Double Excitation Contribution : 4.7465 %
||T1||/||T2|| : 4.4798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685541 |
| 3 2 | 1 1 | 23 | | 0.685541 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055896 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063908 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055896 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043573
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.530311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5022304893 13.6663868068
2 0.5178052790 14.0901983916
3 0.5300538143 14.4234979916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.839415121373918
@@ 4 2 -459.823840331736619
@@ 4 3 -459.811591796438847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.2252 % / 0.9693 %
||T1||/||T2|| : 9.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693847 |
| 3 2 | 1 1 | 23 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5802 %
Double Excitation Contribution (+/-): 0.2439 % / 1.1759 %
||T1||/||T2|| : 8.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.696353 |
| 3 2 | 1 1 | 23 | | 0.696353 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031191 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0077 %
Double Excitation Contribution (+/-): 0.1709 % / 0.8214 %
||T1||/||T2|| : 9.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689231 |
| 3 2 | 2 1 | 24 | | 0.689231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005638 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005828 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005638 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005828 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004811 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005030 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004031 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009042 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005908 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005302 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006026 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005371 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017676 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008739 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008269 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009773 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005371 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017676 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008269 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008739 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009773 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004811 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005030 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004031 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009042 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005302 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006026 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005908 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005734 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005242 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005090 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005425 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005089 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005370 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005090 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005955 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005425 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005089 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005370 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008591 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004279 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007205 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008591 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005167 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004279 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005242 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005734 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.004633 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007873 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004779 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004433 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010183 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004407 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004780 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005804 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005979 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004644 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006654 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004281 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007830 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006722 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004299 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004828 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005440 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004170 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004900 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004284 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006504 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007035 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006678 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005141 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006728 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005351 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004945 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006515 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009422 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006377 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009130 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006869 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011600 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004467 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006374 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018084 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005278 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007183 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006200 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004797 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004680 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007035 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006377 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005351 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004945 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006515 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004680 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009130 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006869 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011600 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004467 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006374 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006504 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010183 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004407 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005804 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009422 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004780 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006722 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005440 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004170 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.004633 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007873 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004779 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006678 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005141 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006728 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018084 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005278 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007183 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006200 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004433 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005979 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004644 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006654 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004281 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007830 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004797 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004299 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004828 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004900 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.003985
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= 0.530054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502230 13.666384
2 0.517805 14.090195
3 0.530054 14.423498
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 -459.811591784196537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.2252 % / 0.9693 %
||T1||/||T2|| : 9.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693847 |
| 3 2 | 1 1 | 23 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5802 %
Double Excitation Contribution (+/-): 0.2439 % / 1.1759 %
||T1||/||T2|| : 8.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.696353 |
| 3 2 | 1 1 | 23 | | 0.696353 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031191 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0077 %
Double Excitation Contribution (+/-): 0.1709 % / 0.8214 %
||T1||/||T2|| : 9.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689231 |
| 3 2 | 2 1 | 24 | | 0.689231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005638 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005828 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005638 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005828 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004811 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005030 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004031 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009042 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005908 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005302 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006026 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005371 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017676 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008739 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008269 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009773 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005371 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017676 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008269 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008739 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009773 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004811 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005030 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004031 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009042 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005302 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006026 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005908 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005734 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005242 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005090 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005425 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005089 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005370 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005090 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005955 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005425 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005089 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005370 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008591 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004279 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007205 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008591 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005167 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004279 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005242 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005734 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.004633 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007873 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004779 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004433 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010183 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004407 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004780 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005804 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005979 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004644 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006654 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004281 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007830 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006722 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004299 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004828 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005440 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004170 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004900 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004284 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006504 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007035 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006678 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005141 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006728 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005351 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004945 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006515 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009422 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006377 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009130 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006869 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011600 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004467 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006374 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018084 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005278 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007183 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006200 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004797 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004680 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007035 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006377 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005351 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004945 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006515 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004680 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009130 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006869 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011600 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004467 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006374 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006504 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010183 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004407 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005804 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009422 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004780 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006722 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005440 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004170 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.004633 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007873 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004779 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006678 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005141 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006728 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018084 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005278 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007183 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006200 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004433 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005979 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004644 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006654 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004281 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007830 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004797 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004299 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004828 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004900 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.003985
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= 0.517805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502226 13.666257
2 0.517819 14.090567
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.823826797979734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.2252 % / 0.9693 %
||T1||/||T2|| : 9.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693847 |
| 3 2 | 1 1 | 23 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5814 %
Double Excitation Contribution (+/-): 0.2436 % / 1.1750 %
||T1||/||T2|| : 8.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.696358 |
| 3 2 | 1 1 | 23 | | 0.696358 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031178 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023821
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502256 13.667070
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.839390019020016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8077 %
Double Excitation Contribution (+/-): 0.2247 % / 0.9676 %
||T1||/||T2|| : 9.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.693856 |
| 3 2 | 1 1 | 23 | | 0.693856 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025603 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021838
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0907886517
Total MP2 energy: -460.3139333487
Total CC2 energy: -460.3144979436
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5104183 | 13.88919 | 112023.861 | 96.68 |
| ^1A1 | 2 | 0.5184306 | 14.10722 | 113782.371 | 97.57 |
| ^1A1 | 3 | 0.5636466 | 15.33760 | 123706.121 | 97.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4613949 | 12.55519 | 101264.478 | 99.22 |
| ^3A1 | 2 | 0.4854482 | 13.20972 | 106543.564 | 99.38 |
| ^3A1 | 3 | 0.5058146 | 13.76392 | 111013.468 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3438105 | 9.35556 | 75457.675 | 96.83 |
| ^1B1 | 2 | 0.4336875 | 11.80124 | 95183.393 | 97.12 |
| ^1B1 | 3 | 0.4830884 | 13.14550 | 106025.651 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3252632 | 8.85086 | 71387.020 | 99.11 |
| ^3B1 | 2 | 0.4048153 | 11.01558 | 88846.683 | 99.24 |
| ^3B1 | 3 | 0.4746755 | 12.91658 | 104179.237 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3438105 | 9.35556 | 75457.675 | 96.83 |
| ^1B2 | 2 | 0.4336875 | 11.80124 | 95183.393 | 97.12 |
| ^1B2 | 3 | 0.4830884 | 13.14550 | 106025.651 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3252632 | 8.85086 | 71387.020 | 99.11 |
| ^3B2 | 2 | 0.4048153 | 11.01558 | 88846.683 | 99.24 |
| ^3B2 | 3 | 0.4746755 | 12.91658 | 104179.237 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5184306 | 14.10722 | 113782.370 | 97.06 |
| ^1A2 | 2 | 0.5219489 | 14.20295 | 114554.534 | 97.21 |
| ^1A2 | 3 | 0.5598763 | 15.23501 | 122878.650 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5058149 | 13.76392 | 111013.538 | 99.21 |
| ^3A2 | 2 | 0.5230979 | 14.23422 | 114806.718 | 99.09 |
| ^3A2 | 3 | 0.5342635 | 14.53805 | 117257.279 | 99.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8040796698
2 ^1A1 -459.7960673086
3 ^1A1 -459.7508513803
1 ^3A1 -459.8531030276
2 ^3A1 -459.8290497421
3 ^3A1 -459.8086833590
1 ^1B1 -459.9706874762
2 ^1B1 -459.8808104886
3 ^1B1 -459.8314095275
1 ^3B1 -459.9892347429
2 ^3B1 -459.9096826656
3 ^3B1 -459.8398224069
1 ^1B2 -459.9706874762
2 ^1B2 -459.8808104886
3 ^1B2 -459.8314095275
1 ^3B2 -459.9892347429
2 ^3B2 -459.9096826656
3 ^3B2 -459.8398224069
1 ^1A2 -459.7960673134
2 ^1A2 -459.7925490791
3 ^1A2 -459.7546216130
1 ^3A2 -459.8086830406
2 ^3A2 -459.7914000401
3 ^3A2 -459.7802344656
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.3144979436
Total CCSD energy: -460.3321627573
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5063683 | 13.77898 | 111134.999 | 95.39 |
| ^1A1 | 2 | 0.5151435 | 14.01777 | 113060.938 | 96.61 |
| ^1A1 | 3 | 0.5587654 | 15.20478 | 122634.836 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4573128 | 12.44411 | 100368.548 | 98.93 |
| ^3A1 | 2 | 0.4840542 | 13.17179 | 106237.626 | 99.22 |
| ^3A1 | 3 | 0.5035908 | 13.70340 | 110525.415 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3422520 | 9.31315 | 75115.634 | 95.94 |
| ^1B1 | 2 | 0.4302189 | 11.70685 | 94422.131 | 96.03 |
| ^1B1 | 3 | 0.4805580 | 13.07665 | 105470.278 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3237429 | 8.80949 | 71053.350 | 98.91 |
| ^3B1 | 2 | 0.4024431 | 10.95103 | 88326.048 | 99.03 |
| ^3B1 | 3 | 0.4726424 | 12.86125 | 103733.006 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3422520 | 9.31315 | 75115.634 | 95.94 |
| ^1B2 | 2 | 0.4302189 | 11.70685 | 94422.131 | 96.03 |
| ^1B2 | 3 | 0.4805580 | 13.07665 | 105470.278 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3237429 | 8.80949 | 71053.350 | 98.91 |
| ^3B2 | 2 | 0.4024431 | 10.95103 | 88326.048 | 99.03 |
| ^3B2 | 3 | 0.4726424 | 12.86125 | 103733.006 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5151438 | 14.01777 | 113060.984 | 95.97 |
| ^1A2 | 2 | 0.5186391 | 14.11289 | 113828.127 | 96.17 |
| ^1A2 | 3 | 0.5539054 | 15.07253 | 121568.182 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5035890 | 13.70335 | 110525.003 | 99.01 |
| ^3A2 | 2 | 0.5192001 | 14.12815 | 113951.251 | 98.81 |
| ^3A2 | 3 | 0.5303112 | 14.43050 | 116389.856 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8257944379
2 ^1A1 -459.8170192170
3 ^1A1 -459.7733973245
1 ^3A1 -459.8748499987
2 ^3A1 -459.8481085134
3 ^3A1 -459.8285719093
1 ^1B1 -459.9899107451
2 ^1B1 -459.9019438706
3 ^1B1 -459.8516048066
1 ^3B1 -460.0084198692
2 ^3B1 -459.9297196654
3 ^3B1 -459.8595203998
1 ^1B2 -459.9899107451
2 ^1B2 -459.9019438706
3 ^1B2 -459.8516048066
1 ^3B2 -460.0084198692
2 ^3B2 -459.9297196654
3 ^3B2 -459.8595203998
1 ^1A2 -459.8170190034
2 ^1A2 -459.8135236460
3 ^1A2 -459.7782573607
1 ^3A2 -459.8285737865
2 ^3A2 -459.8129626495
3 ^3A2 -459.8018515486
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.3321627573
Total CC3 energy: -460.3416456107
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5041608 | 13.71891 | 110650.497 | 94.34 |
| ^1A1 | 2 | 0.5134011 | 13.97035 | 112678.517 | 96.04 |
| ^1A1 | 3 | 0.5578734 | 15.18051 | 122439.057 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4564380 | 12.42031 | 100176.551 | 98.71 |
| ^3A1 | 2 | 0.4834246 | 13.15465 | 106099.438 | 99.08 |
| ^3A1 | 3 | 0.5022534 | 13.66701 | 110231.883 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3402072 | 9.25751 | 74666.844 | 95.17 |
| ^1B1 | 2 | 0.4286023 | 11.66286 | 94067.323 | 95.40 |
| ^1B1 | 3 | 0.4783488 | 13.01653 | 104985.430 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3224704 | 8.77487 | 70774.064 | 98.70 |
| ^3B1 | 2 | 0.4015743 | 10.92739 | 88135.376 | 98.85 |
| ^3B1 | 3 | 0.4709345 | 12.81478 | 103358.172 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3402072 | 9.25751 | 74666.844 | 95.17 |
| ^1B2 | 2 | 0.4286023 | 11.66286 | 94067.323 | 95.40 |
| ^1B2 | 3 | 0.4783488 | 13.01653 | 104985.430 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3224704 | 8.77487 | 70774.064 | 98.70 |
| ^3B2 | 2 | 0.4015743 | 10.92739 | 88135.376 | 98.85 |
| ^3B2 | 3 | 0.4709345 | 12.81478 | 103358.172 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5133993 | 13.97031 | 112678.124 | 95.25 |
| ^1A2 | 2 | 0.5168874 | 14.06522 | 113443.681 | 95.43 |
| ^1A2 | 3 | 0.5529973 | 15.04782 | 121368.871 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5022556 | 13.66707 | 110232.360 | 98.81 |
| ^3A2 | 2 | 0.5178188 | 14.09057 | 113648.092 | 98.58 |
| ^3A2 | 3 | 0.5300538 | 14.42350 | 116333.367 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8374848475
2 ^1A1 -459.8282445062
3 ^1A1 -459.7837722129
1 ^3A1 -459.8852076574
2 ^3A1 -459.8582209975
3 ^3A1 -459.8393921924
1 ^1B1 -460.0014384331
2 ^1B1 -459.9130433488
3 ^1B1 -459.8632967890
1 ^3B1 -460.0191752435
2 ^3B1 -459.9400712847
3 ^3B1 -459.8707111222
1 ^1B2 -460.0014384331
2 ^1B2 -459.9130433488
3 ^1B2 -459.8632967890
1 ^3B2 -460.0191752435
2 ^3B2 -459.9400712847
3 ^3B2 -459.8707111222
1 ^1A2 -459.8282462975
2 ^1A2 -459.8247581631
3 ^1A2 -459.7886483419
1 ^3A2 -459.8393900190
2 ^3A2 -459.8238267980
3 ^3A2 -459.8115917842
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7198.032 1825.701
Date and time (Linux) : Wed Jan 22 19:05:14 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 0 minutes 2 seconds
Total wall time used in DALTON: 30 minutes 27 seconds
Date and time (Linux) : Wed Jan 22 19:05:14 2020
Host name : nazare074.cluster
Reference in New Issue View Git Blame Copy Permalink