loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-28.out

9667 lines
443 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 18:44:22 2020
Host name : nazare095.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 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07843720 Isotope 1
1 : 0.00000000 0.00000000 -2.72156280 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 -2.7215627969
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.150621 0.000000 1.000000 0.000000
IC 2.150621 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 234992.18 MHz ( 7.838495 cm-1)
@ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120185 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.87 seconds
Total CPU time used in HERMIT: 3.37 seconds
Total wall time used in HERMIT: 0.87 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
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
-0.301842 -0.222224 -0.158249 -0.020371
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 18:44:23 2020
Host name : nazare095.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 0.87 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -460.018662507 1.43D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004101
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.084698857 2.67D-01 -6.60D-02 5 2 2 0
Virial theorem: -V/T = 1.999564
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089494969 8.02D-02 -4.80D-03 5 2 2 0
Virial theorem: -V/T = 2.000841
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.090068517 2.30D-02 -5.74D-04 5 2 2 0
Virial theorem: -V/T = 2.000466
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.090171318 6.43D-03 -1.03D-04 5 2 2 0
Virial theorem: -V/T = 2.000508
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.090179975 1.51D-03 -8.66D-06 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.090180314 3.20D-04 -3.38D-07 5 2 2 0
Virial theorem: -V/T = 2.000516
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.090180331 8.08D-05 -1.68D-08 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.090180332 1.04D-05 -9.39D-10 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.090180332 1.02D-06 -1.14D-11 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.090180332 3.08D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.090180331626 3.08D-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 -104.85642202 -10.57805695 -8.04479878 -1.08613771 -0.58119752
0.06703496 0.24101494 0.25377388 0.37456970 0.52075020
0.66645581 0.93889755 1.00584535 1.10591589 1.46388773
1.47768770 1.50609163 1.50666013 2.11086393 2.22914899
2.24279945 2.44714799 2.55425343 3.10863956 3.45477912
2 B1 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
7.29735660 8.61580060
3 B2 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
7.29735660 8.61580060
4 A2 0.52075020 1.47768770 1.50609163 2.22914899 3.94344413
3.96160439 4.01865624 4.32340404 6.37609523 8.16690955
8.71463052
E(LUMO) : 0.06703496 au (symmetry 1)
- E(HOMO) : -0.47183608 au (symmetry 2)
------------------------------------------
gap : 0.53887103 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.732 0.508
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.090180331626
@ Nuclear repulsion: 6.071428571429
@ Electronic energy: -466.161608903054
@ Final gradient norm: 0.000000308147
Date and time (Linux) : Wed Jan 22 18:44:23 2020
Host name : nazare095.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 -0.0000 0.0010 -0.2554 -0.6318 -0.5495 0.1582
2 H :s -0.0000 0.0002 -0.0001 0.0086 0.0209 -0.0360 -0.2343
3 H :s -0.0000 -0.0002 -0.0009 0.0731 0.0663 0.3945 2.0186
4 H :s 0.0000 -0.0001 -0.0002 0.0644 0.1059 -1.6144 -1.3437
5 H :pz 0.0001 0.0002 0.0002 -0.0003 -0.0046 -0.0391 -0.0560
6 H :pz -0.0002 -0.0009 -0.0007 -0.0160 -0.0066 0.1633 0.2138
7 H :pz -0.0000 -0.0001 -0.0002 -0.0097 -0.0219 -0.0989 -0.1950
10 H :dzz -0.0000 -0.0000 0.0000 -0.0009 -0.0011 -0.0023 -0.0104
11 H :dxx 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
12 H :dyy 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0037 -0.0027 -0.0362 -0.1396
14 H :fxxz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
15 H :fyyz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
16 H :fzzz 0.0000 0.0001 0.0001 0.0005 -0.0009 -0.0156 -0.0245
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0044
18 Cl :s -0.0024 1.0035 -0.0015 0.0022 0.0082 0.0100 -0.0787
19 Cl :s -0.0063 0.0104 0.0082 -0.9508 0.2431 0.2592 -0.2106
20 Cl :s -0.0012 -0.0095 0.0008 -0.0206 -0.0283 -0.1011 1.3980
21 Cl :s 0.0035 0.0171 -0.0008 0.0379 0.0156 -0.4813 -0.9844
22 Cl :s 0.0015 -0.0009 -0.0020 0.0237 0.1600 1.9617 -2.7910
23 Cl :pz 0.0026 0.0052 -0.9883 -0.0040 -0.0151 0.1224 -0.1636
24 Cl :pz 0.0084 0.0283 0.0373 0.0398 0.7149 -0.0372 -0.3499
25 Cl :pz -0.0049 -0.0179 -0.0238 -0.0059 0.0023 -0.5791 0.8531
26 Cl :pz -0.0051 -0.0177 -0.0249 0.0129 0.0254 0.9473 -1.5672
27 Cl :pz -0.0019 -0.0065 -0.0079 -0.0089 -0.0448 -0.9568 0.6874
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
30 Cl :dzz 0.0006 -0.0002 0.0010 -0.0044 -0.0209 -0.0226 0.1002
31 Cl :dxx 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
32 Cl :dyy 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
33 Cl :dzz -0.0001 -0.0044 -0.0055 0.0001 0.0100 0.0060 0.1182
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
36 Cl :dzz 0.0001 -0.0009 0.0000 -0.0068 -0.0363 -0.1412 0.6696
40 Cl :fxxz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
41 Cl :fyyz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0005 0.0003 -0.1362 0.1917
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0002 0.0031 0.0040 0.0148
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
48 Cl :g500 0.0000 0.0001 0.0005 -0.0012 -0.0040 -0.0054 0.0249
Orbital 8 9 10 11 12 13 14
1 H :s -0.0536 0.2328 0.0000 -0.3374 0.3448 0.9759 -2.1758
2 H :s -0.0789 0.0034 -0.0000 -0.1900 -0.0304 -0.0531 -1.3799
3 H :s 0.7937 -0.1617 0.0000 2.0736 1.4409 2.9267 6.8842
4 H :s -0.8833 -2.9503 -0.0000 -0.5114 -0.3797 2.1220 0.1724
5 H :pz 0.0259 -0.1758 0.0000 -0.4997 0.0586 0.5122 0.2791
6 H :pz -0.0835 0.5924 -0.0000 1.8381 -0.2320 -1.8616 -1.0382
7 H :pz 0.2052 -0.7273 0.0000 -1.0273 1.0870 3.8973 1.4686
8 H :dxx -0.0013 -0.0047 0.0008 -0.0061 0.0058 0.0151 -0.0208
9 H :dyy -0.0013 -0.0047 -0.0008 -0.0061 0.0058 0.0151 -0.0208
10 H :dzz -0.0033 0.0017 -0.0000 -0.0097 -0.0022 -0.0108 -0.0348
11 H :dxx -0.0369 -0.0045 -0.0056 -0.1051 0.0044 -0.0012 -0.5270
12 H :dyy -0.0369 -0.0045 0.0056 -0.1051 0.0044 -0.0012 -0.5270
13 H :dzz -0.0405 -0.0333 -0.0000 -0.0993 0.0784 0.2821 -0.4716
14 H :fxxz 0.0105 -0.0703 0.0008 -0.1794 0.0235 0.1920 0.1043
15 H :fyyz 0.0105 -0.0703 -0.0008 -0.1794 0.0235 0.1920 0.1043
16 H :fzzz 0.0066 -0.0585 0.0000 -0.1916 0.0249 0.1992 0.0952
17 Cl :s 0.0119 0.0068 -0.0000 -0.0034 0.0295 -0.0116 -0.0040
18 Cl :s 0.1992 0.1186 -0.0000 -0.0645 0.5630 -0.2285 -0.0759
19 Cl :s 0.2663 0.1063 -0.0000 -0.1862 2.1122 -0.9278 -0.2215
20 Cl :s -4.0444 -2.7167 -0.0000 1.5735 -11.0384 5.5486 1.6014
21 Cl :s 1.8399 -0.2973 0.0000 -1.0983 12.0951 -5.2315 -2.3676
22 Cl :s 10.6272 11.5284 0.0000 -3.0296 14.1556 -12.9015 -2.5631
23 Cl :pz -0.4024 0.8304 -0.0000 -0.4593 -0.3304 -0.1016 -0.9376
24 Cl :pz -1.6506 3.3627 -0.0000 -1.5937 -0.7986 0.1059 -3.0053
25 Cl :pz 2.0731 -3.8234 0.0000 2.2759 2.5158 1.4328 5.3694
26 Cl :pz -3.8073 6.3847 0.0000 -4.1830 -4.9771 -2.0484 -9.3835
27 Cl :pz 1.2391 -3.9525 0.0000 1.4055 0.7877 2.3338 2.2414
28 Cl :dxx -0.1172 -0.0653 -0.0682 0.0865 -0.2916 0.1412 0.0727
29 Cl :dyy -0.1172 -0.0653 0.0682 0.0865 -0.2916 0.1412 0.0727
30 Cl :dzz -0.1055 -0.0897 0.0000 -0.0514 -0.2670 0.0460 -0.0150
31 Cl :dxx -0.5319 -0.3878 -0.0529 0.2103 -1.4767 0.7453 0.1494
32 Cl :dyy -0.5319 -0.3878 0.0529 0.2103 -1.4767 0.7453 0.1494
33 Cl :dzz -0.5651 -0.3271 -0.0000 0.1859 -1.5205 0.9308 0.3248
34 Cl :dxx -1.8169 -1.6704 -0.4864 0.8764 -3.4579 2.4351 0.3801
35 Cl :dyy -1.8169 -1.6704 0.4864 0.8764 -3.4579 2.4351 0.3801
36 Cl :dzz -1.9295 -1.2773 -0.0000 0.0454 -4.1914 0.4055 0.1382
37 Cl :fxxz 0.0175 -0.0234 -0.0003 0.0136 0.0318 0.0302 0.0461
38 Cl :fyyz 0.0175 -0.0234 0.0003 0.0136 0.0318 0.0302 0.0461
39 Cl :fzzz 0.0098 -0.0080 -0.0000 0.0111 0.0201 0.0039 0.0297
40 Cl :fxxz 0.4959 -0.8255 0.0050 0.5211 0.7039 0.4178 1.2903
41 Cl :fyyz 0.4959 -0.8255 -0.0050 0.5211 0.7039 0.4178 1.2903
42 Cl :fzzz 0.5140 -0.8888 0.0000 0.5504 0.7956 0.6675 1.4324
43 Cl :g500 -0.0323 -0.0160 0.0084 0.0113 -0.0836 0.0343 0.0249
44 Cl :g500 -0.0646 -0.0319 -0.0000 0.0226 -0.1672 0.0686 0.0498
45 Cl :g500 -0.0597 -0.0482 0.0071 0.0305 -0.1472 0.0708 0.0063
46 Cl :g500 -0.0323 -0.0160 -0.0084 0.0113 -0.0836 0.0343 0.0249
47 Cl :g500 -0.0597 -0.0482 -0.0071 0.0305 -0.1472 0.0708 0.0063
48 Cl :g500 -0.0261 -0.0299 0.0000 0.0136 -0.0728 0.0086 -0.0079
Orbital 15
1 H :s -0.0944
2 H :s -0.6231
3 H :s 3.0461
4 H :s -0.6273
5 H :pz 0.7307
6 H :pz -2.9348
7 H :pz 2.2745
11 H :dxx -0.1500
12 H :dyy -0.1500
13 H :dzz -0.0220
14 H :fxxz 0.2489
15 H :fyyz 0.2489
16 H :fzzz 0.3046
18 Cl :s 0.1373
19 Cl :s 0.5265
20 Cl :s -3.5563
21 Cl :s 2.6900
22 Cl :s 5.7803
23 Cl :pz 2.3593
24 Cl :pz 7.7651
25 Cl :pz -12.0174
26 Cl :pz 22.0398
27 Cl :pz -3.7781
28 Cl :dxx 0.1186
29 Cl :dyy 0.1186
30 Cl :dzz -0.4987
31 Cl :dxx -0.8182
32 Cl :dyy -0.8182
33 Cl :dzz 0.2761
34 Cl :dxx -1.5421
35 Cl :dyy -1.5421
36 Cl :dzz -1.3677
37 Cl :fxxz -0.0793
38 Cl :fyyz -0.0793
39 Cl :fzzz -0.0520
40 Cl :fxxz -2.7381
41 Cl :fyyz -2.7381
42 Cl :fzzz -2.8531
43 Cl :g500 0.0381
44 Cl :g500 0.0762
45 Cl :g500 -0.1272
46 Cl :g500 0.0381
47 Cl :g500 -0.1272
48 Cl :g500 -0.1683
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
2 H :px -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
3 H :px -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
4 H :dxz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
5 H :dxz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
6 H :fxxx 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
7 H :fxyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
8 H :fxzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
9 Cl :px -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
10 Cl :px 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
11 Cl :px 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
12 Cl :px 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
13 Cl :px 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
14 Cl :dxz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
15 Cl :dxz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
16 Cl :dxz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
17 Cl :fxxx -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
18 Cl :fxyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
19 Cl :fxzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
20 Cl :fxxx -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
21 Cl :fxyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
22 Cl :fxzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
2 H :px -0.0000 2.7118 8.1366 0.6709 0.3758
3 H :px -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
4 H :dxz 0.0000 -0.0031 0.0175 0.0082 0.1497
5 H :dxz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
6 H :fxxx 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
7 H :fxyy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
8 H :fxzz 0.0000 -0.2898 -0.7956 -0.0641 -0.0382
9 Cl :px -0.0000 0.0726 -0.3017 0.9974 0.2560
10 Cl :px -0.0000 0.1833 -1.0698 4.6385 0.8214
11 Cl :px 0.0000 -0.0903 1.6836 -11.3842 -0.3493
12 Cl :px 0.0000 -0.2825 -3.1302 30.7985 -0.7362
13 Cl :px 0.0000 0.2741 0.6928 -2.6929 -0.0438
14 Cl :dxz 0.0000 0.5423 0.1581 0.0271 -0.2231
15 Cl :dxz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
16 Cl :dxz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
17 Cl :fxxx -0.0216 0.0162 0.0037 -0.1840 0.0265
18 Cl :fxyy 0.0649 0.0162 0.0037 -0.1840 0.0265
19 Cl :fxzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
20 Cl :fxxx 0.2167 -0.1070 0.5229 -4.2012 -0.0040
21 Cl :fxyy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
22 Cl :fxzz -0.0000 0.6450 0.0657 -4.1667 0.7976
23 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
24 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
2 H :py -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
3 H :py -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
4 H :dyz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
5 H :dyz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
6 H :fxxy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
7 H :fyyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
8 H :fyzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
9 Cl :py -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
10 Cl :py 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
11 Cl :py 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
12 Cl :py 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
13 Cl :py 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
14 Cl :dyz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
15 Cl :dyz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
16 Cl :dyz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
17 Cl :fxxy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
18 Cl :fyyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
19 Cl :fyzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
20 Cl :fxxy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
21 Cl :fyyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
22 Cl :fyzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
2 H :py -0.0000 2.7118 8.1366 0.6709 0.3758
3 H :py -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
4 H :dyz 0.0000 -0.0031 0.0175 0.0082 0.1497
5 H :dyz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
6 H :fxxy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
7 H :fyyy 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
8 H :fyzz -0.0000 -0.2898 -0.7956 -0.0641 -0.0382
9 Cl :py -0.0000 0.0726 -0.3017 0.9974 0.2560
10 Cl :py -0.0000 0.1833 -1.0698 4.6385 0.8214
11 Cl :py 0.0000 -0.0903 1.6836 -11.3842 -0.3493
12 Cl :py 0.0000 -0.2825 -3.1302 30.7985 -0.7362
13 Cl :py 0.0000 0.2741 0.6928 -2.6929 -0.0438
14 Cl :dyz -0.0000 0.5423 0.1581 0.0271 -0.2231
15 Cl :dyz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
16 Cl :dyz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
17 Cl :fxxy 0.0649 0.0162 0.0037 -0.1840 0.0265
18 Cl :fyyy -0.0216 0.0162 0.0037 -0.1840 0.0265
19 Cl :fyzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
20 Cl :fxxy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
21 Cl :fyyy 0.2167 -0.1070 0.5229 -4.2012 -0.0040
22 Cl :fyzz -0.0000 0.6450 0.0657 -4.1667 0.7976
23 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
24 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0016 -0.0091 0.0362 -0.1378 -0.0000 0.0264 -0.0053
2 H :dxy 0.0113 0.0525 -0.2470 1.0907 0.0000 -0.2261 0.1031
3 H :fxyz -0.0016 -0.0079 0.0063 -0.0082 0.0000 0.1543 -0.0326
4 Cl :dxy 0.1364 -0.9161 -0.1272 0.0444 0.0000 -0.1647 -0.3456
5 Cl :dxy 0.1059 1.5971 0.2378 -0.0886 -0.0000 -0.9130 -2.2967
6 Cl :dxy 0.9729 1.0004 0.1998 -0.2501 0.0000 -0.1916 -0.5887
7 Cl :fxyz 0.0006 0.0160 -0.0940 -0.0281 0.0000 -0.2213 0.1280
8 Cl :fxyz -0.0100 -0.1208 0.9574 0.5277 -0.0000 0.0747 -0.0415
9 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 -0.2887 0.0628 0.4392
10 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 0.2887 0.0628 0.4392
11 Cl :g500 -0.0142 -0.2982 -0.0474 0.0652 0.0000 0.7297 0.1528
Orbital 8 9 10
1 H :dxy 0.0041 0.0747 -1.2386
2 H :dxy -0.1813 0.1193 0.6805
3 H :fxyz 0.0171 1.0208 0.1086
4 Cl :dxy 0.0140 0.1080 -0.1375
5 Cl :dxy 0.0527 -0.1820 0.4807
6 Cl :dxy 0.0536 -0.0259 -0.0995
7 Cl :fxyz 1.2486 -0.0351 -0.0536
8 Cl :fxyz -0.7413 0.2100 0.1478
9 Cl :g500 -0.0353 0.0458 -0.0362
10 Cl :g500 -0.0353 0.0458 -0.0362
11 Cl :g500 0.1307 -0.2283 -0.1052
Total CPU time used in SIRIUS : 1.82 seconds
Total wall time used in SIRIUS : 0.53 seconds
Date and time (Linux) : Wed Jan 22 18:44:23 2020
Host name : nazare095.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 -104.8564
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5781
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0448
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0435
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0435
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 : -460.3168583741048678
Iter. 1: Coupled cluster CC2 energy : -460.3168262907391863
Iter. 2: Coupled cluster CC2 energy : -460.3176318721260714
Iter. 3: Coupled cluster CC2 energy : -460.3177340879457802
Iter. 4: Coupled cluster CC2 energy : -460.3177272467634680
Iter. 5: Coupled cluster CC2 energy : -460.3177263250598230
Iter. 6: Coupled cluster CC2 energy : -460.3177266016236331
Iter. 7: Coupled cluster CC2 energy : -460.3177265208527160
Iter. 8: Coupled cluster CC2 energy : -460.3177265109268887
CC2 energy converged to within 0.10D-07 is -460.317726510927
Final 2-norm of the CC vector function: 1.63455824D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total MP2 energy: -460.3168583741
Total CC2 energy: -460.3177265109
+--------------------------------------------+
! 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 0.4029566232 10.9650074940
2 0.5050008436 13.7417719811
3 0.5431692636 14.7803875231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.914769887720354
@@ 1 2 -459.812725667343102
@@ 1 3 -459.774557247318000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9356 %
Double Excitation Contribution : 3.0644 %
||T1||/||T2|| : 5.6243
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 | | 0.929927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.048187 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041912 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.036472 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.035571 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.035571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1677 %
Double Excitation Contribution : 2.8323 %
||T1||/||T2|| : 5.8572
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 | | 0.679819 |
| 3 3 | 1 1 | 110 | | -0.679819 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047117 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3877 %
Double Excitation Contribution : 3.6123 %
||T1||/||T2|| : 5.1656
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 | | -0.221282 |
| 1 1 | 2 2 | 45 | | -0.572803 |
| 1 1 | 3 2 | 46 | | 0.379394 |
| 2 2 | 1 1 | 87 | | 0.411993 |
| 2 2 | 2 1 | 88 | | -0.213690 |
| 3 3 | 1 1 | 110 | | 0.411993 |
| 3 3 | 2 1 | 111 | | -0.213690 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043833 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043833 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.046329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038012
--------------------------
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 0.2804361134 7.6310548280
2 0.4709325205 12.8147257522
3 0.4909778881 13.3601879529
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.037290397530398
@@ 1 2 -459.846793990428750
@@ 1 3 -459.826748622782588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4345 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4096 %
||T1||/||T2|| : 13.2602
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 | | 0.896451 |
| 1 1 | 2 2 | 45 | | -0.342821 |
| 1 1 | 4 2 | 47 | | -0.240479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.017535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2261 %
Double Excitation Contribution (+/-): 0.2990 % / 0.4749 %
||T1||/||T2|| : 11.3229
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 | | 0.658704 |
| 2 2 | 2 1 | 88 | | -0.208287 |
| 3 3 | 1 1 | 110 | | 0.658704 |
| 3 3 | 2 1 | 111 | | -0.208287 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0736 %
Double Excitation Contribution (+/-): 0.2527 % / 0.6737 %
||T1||/||T2|| : 10.3416
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 | | -0.669143 |
| 2 2 | 2 1 | 88 | | 0.202117 |
| 3 3 | 1 1 | 110 | | 0.669143 |
| 3 3 | 2 1 | 111 | | -0.202117 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019250
*******************************************************************************
--------------------------
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 0.2375638176 6.4644403152
2 0.4268638149 11.6155552717
3 0.4703210360 12.7980864133
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.080162693322393
@@ 2 2 -459.890862696057752
@@ 2 3 -459.847405474901450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0450 %
Double Excitation Contribution : 3.9550 %
||T1||/||T2|| : 4.9279
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 | | 0.933109 |
| 1 2 | 2 1 | 48 | | -0.228207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.084431 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.041691 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.039778 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.047027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1033 %
Double Excitation Contribution : 3.8967 %
||T1||/||T2|| : 4.9662
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 | | 0.210883 |
| 1 2 | 2 1 | 48 | | 0.890881 |
| 1 2 | 3 1 | 49 | | -0.316940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047515 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.064959 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4520 %
Double Excitation Contribution : 3.5480 %
||T1||/||T2|| : 5.2139
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 | | 0.301772 |
| 1 2 | 3 1 | 49 | | 0.924560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070813 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.053495 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.039064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037672
*******************************************************************************
--------------------------
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 0.2161488408 5.8817091541
2 0.4088291523 11.1248071388
3 0.4612070526 12.5500823081
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.101577670107304
@@ 2 2 -459.908897358649995
@@ 2 3 -459.856519458345588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8003 %
||T1||/||T2|| : 9.8379
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 | | 0.931255 |
| 1 2 | 2 1 | 48 | | -0.269551 |
| 1 2 | 4 1 | 50 | | -0.203659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.035167 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.3215 % / 0.7821 %
||T1||/||T2|| : 9.4664
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 | | 0.232969 |
| 1 2 | 2 1 | 48 | | 0.866747 |
| 1 2 | 3 1 | 49 | | -0.380722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022505 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.028953 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.029795 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8452 %
Double Excitation Contribution (+/-): 0.3357 % / 0.8191 %
||T1||/||T2|| : 9.2518
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 | | 0.353892 |
| 1 2 | 3 1 | 49 | | 0.911127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.029385 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026112 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.023213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021492
*******************************************************************************
--------------------------
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 0.2375638176 6.4644403152
2 0.4268638149 11.6155552717
3 0.4703210360 12.7980864133
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.080162693322393
@@ 3 2 -459.890862696057752
@@ 3 3 -459.847405474901450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0450 %
Double Excitation Contribution : 3.9550 %
||T1||/||T2|| : 4.9279
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 | | 0.933109 |
| 1 3 | 2 1 | 59 | | -0.228207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.047027 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.084431 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.041691 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.039778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1033 %
Double Excitation Contribution : 3.8967 %
||T1||/||T2|| : 4.9662
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 | | 0.210883 |
| 1 3 | 2 1 | 59 | | 0.890881 |
| 1 3 | 3 1 | 60 | | -0.316940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047515 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.064959 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4520 %
Double Excitation Contribution : 3.5480 %
||T1||/||T2|| : 5.2139
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 | | 0.301772 |
| 1 3 | 3 1 | 60 | | 0.924560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.039064 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.053495 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037672
*******************************************************************************
--------------------------
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 0.2161488408 5.8817091541
2 0.4088291523 11.1248071388
3 0.4612070526 12.5500823081
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.101577670107304
@@ 3 2 -459.908897358650052
@@ 3 3 -459.856519458345588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8003 %
||T1||/||T2|| : 9.8379
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 | | 0.931255 |
| 1 3 | 2 1 | 59 | | -0.269551 |
| 1 3 | 4 1 | 61 | | -0.203659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025020 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.035167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.3215 % / 0.7821 %
||T1||/||T2|| : 9.4664
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 | | 0.232969 |
| 1 3 | 2 1 | 59 | | 0.866747 |
| 1 3 | 3 1 | 60 | | -0.380722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022505 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.028953 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.029795 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8452 %
Double Excitation Contribution (+/-): 0.3357 % / 0.8191 %
||T1||/||T2|| : 9.2518
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 | | 0.353892 |
| 1 3 | 3 1 | 60 | | 0.911127 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.023213 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026112 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021492
*******************************************************************************
--------------------------
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 0.5050007452 13.7417693043
2 0.5075272666 13.8105194480
3 0.5500865671 14.9686169265
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.812725765715186
@@ 4 2 -459.810199244344915
@@ 4 3 -459.767639943812753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6745 %
Double Excitation Contribution : 3.3255 %
||T1||/||T2|| : 5.3917
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 | | 0.678088 |
| 3 2 | 1 1 | 23 | | 0.678096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043758 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050240 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043758 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8226 %
Double Excitation Contribution : 3.1774 %
||T1||/||T2|| : 5.5202
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 | | 0.671140 |
| 3 2 | 1 1 | 23 | | -0.671138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041102 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041102 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041102 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0000 %
Double Excitation Contribution : 3.0000 %
||T1||/||T2|| : 5.6862
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 | | -0.666413 |
| 3 2 | 2 1 | 24 | | 0.666393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008593 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.007605 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008592 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010222 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.007030 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008496 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.007605 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010224 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.007030 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008496 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009657 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027925 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.011613 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.011851 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008518 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027926 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.011851 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.014487 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014487 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027927 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.011851 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014487 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009657 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008518 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027927 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.011613 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.011851 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.014487 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.014836 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.009652 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.014836 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.014836 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.009652 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.009652 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007169 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | 6951 | 0.006941 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.006941 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007169 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007169 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.014837 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.007168 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | 6159 | 0.006941 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.009653 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.006941 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014640 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007381 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.012455 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.028211 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014801 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.011108 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007124 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021263 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009558 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012851 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022129 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012631 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010167 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.008040 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011217 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.008196 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009062 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011512 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008489 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014640 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007381 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008202 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.008485 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012362 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017285 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008733 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009530 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.008202 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011512 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008202 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.012455 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009073 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014640 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.007850 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.007381 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.030439 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009558 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015060 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011512 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.007267 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011512 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.007624 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.008806 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.008485 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012362 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008734 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009530 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.008202 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.008806 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.012455 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009073 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014641 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.007851 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.007381 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021264 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009558 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012852 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011513 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.008040 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011217 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.008196 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009063 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011513 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.007625 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008489 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.012455 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.028213 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014801 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.011108 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017284 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.030440 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009558 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015061 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011513 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007125 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022129 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012632 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010168 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.007267 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.006928
*******************************************************************************
--------------------------
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 0.4909773129 13.3601723005
2 0.5088976848 13.8478104248
3 0.5278994363 14.3648743852
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.826749197997628
@@ 4 2 -459.808828826122522
@@ 4 3 -459.789827074633251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0736 %
Double Excitation Contribution (+/-): 0.2527 % / 0.6737 %
||T1||/||T2|| : 10.3415
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 | | 0.669144 |
| 2 3 | 2 1 | 47 | | -0.202121 |
| 3 2 | 1 1 | 23 | | 0.669142 |
| 3 2 | 2 1 | 24 | | -0.202115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.008587 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004023 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.004486 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.005027 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.005027 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.008587 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004023 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.004486 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004186 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.005177 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.010786 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.005417 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.004457 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.003983 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.005179 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007655 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.012587 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.006718 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.004006 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007655 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.012587 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.004007 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.006718 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004187 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.003983 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.005177 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.005179 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.010786 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.005416 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004457 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004891 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005406 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.008105 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004203 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005636 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006516 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005405 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009628 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.008104 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005049 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004202 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004892 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.009374 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | 0.004380 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.015883 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008797 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008240 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004586 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004662 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005099 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006534 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.003972 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004566 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004033 |
| 4 1 1 1 | 10 8 1 2 | 10 51 | (-) 13410 | 0.003940 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.013224 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.016077 |
| 3 1 2 1 | 3 1 1 2 | 25 44 | (+) 12949 | 0.003892 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009114 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.009712 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.008136 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.010303 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004658 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005010 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.003871 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.010641 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008678 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | -0.005111 |
| 3 1 2 1 | 8 2 1 2 | 30 45 | (+) 13022 | -0.004557 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004196 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | -0.004387 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.008400 |
| 2 1 3 1 | 5 43 1 1 | 50 43 | (+) 12906 | -0.004097 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005804 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005586 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (+) 12908 | 0.004677 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.005440 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005914 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.006891 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.005325 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004540 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019038 |
| 4 2 1 2 | 1 3 1 1 | 1 89 | (+) 15985 | 0.003892 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009114 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.009712 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.008137 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.010305 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004658 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005011 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.003871 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.009374 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | 0.004380 |
| 4 2 1 2 | 11 19 1 1 | 11 105 | (+) 17083 | 0.004557 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | -0.004387 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.008401 |
| 3 2 2 2 | 4 2 1 1 | 26 88 | (+) 15942 | -0.004097 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005805 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005586 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (+) 15944 | 0.004677 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.005441 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005914 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.006891 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.005325 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004540 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.015882 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004034 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.010640 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (-) 16423 | 0.003940 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.013222 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.016075 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008678 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | -0.005110 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019037 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008796 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008241 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004586 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004663 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004196 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005100 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006535 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.003973 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.003850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9373 %
Double Excitation Contribution (+/-): 0.2674 % / 0.7952 %
||T1||/||T2|| : 9.6490
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 | | -0.680873 |
| 3 2 | 1 1 | 23 | | 0.680875 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024164 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1844 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6001 %
||T1||/||T2|| : 11.0278
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 | | 0.660055 |
| 3 2 | 2 1 | 24 | | 0.660049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004130 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004081 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004130 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004964 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004107 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004081 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004963 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004108 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004023 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008578 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | 0.003620 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.005070 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004665 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004645 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004392 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.003791 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005822 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012981 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005743 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006585 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.003791 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005822 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012981 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005744 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006585 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004664 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004393 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004023 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008578 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | -0.003620 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004645 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.005071 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.003686 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004482 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007735 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003613 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.007027 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007734 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004698 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003614 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.004744 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005363 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.004744 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004070 |
| 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | 0.003707 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.004695 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.003687 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004482 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.004695 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005661 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.014279 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.012915 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007496 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006808 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005320 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010201 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003911 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003673 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004213 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006188 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005967 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010023 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.004036 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005721 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.004610 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003931 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004189 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003838 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003845 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004129 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003648 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004493 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007512 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005883 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007620 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008065 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004234 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004560 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.004018 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.005675 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006361 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004349 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006265 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007188 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | 0.003781 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.003646 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014319 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003649 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006724 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004129 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.003818 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003649 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004493 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005884 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004234 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004560 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.004018 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005665 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004349 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006264 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007187 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | 0.003781 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.003646 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007512 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010201 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003911 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006188 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.005675 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003932 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003674 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004192 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004213 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003838 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003846 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.003817 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004128 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006368 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.014276 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.012911 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007497 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006807 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005321 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007620 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008066 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014319 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003650 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006724 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004129 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005972 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010029 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.004039 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005723 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.004611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.003612
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 : -460.3177265109268887
Iter. 1: Coupled cluster CCSD energy : -460.3308312432629918
Iter. 2: Coupled cluster CCSD energy : -460.3360692534884606
Iter. 3: Coupled cluster CCSD energy : -460.3361061996910166
Iter. 4: Coupled cluster CCSD energy : -460.3361078835735043
Iter. 5: Coupled cluster CCSD energy : -460.3361126339108296
Iter. 6: Coupled cluster CCSD energy : -460.3361122793355094
Iter. 7: Coupled cluster CCSD energy : -460.3361127016638079
Iter. 8: Coupled cluster CCSD energy : -460.3361127843219265
Iter. 9: Coupled cluster CCSD energy : -460.3361127225680889
Iter. 10: Coupled cluster CCSD energy : -460.3361126969061274
Iter. 11: Coupled cluster CCSD energy : -460.3361126957490228
CCSD energy converged to within 0.10D-07 is -460.336112695749
Final 2-norm of the CC vector function: 2.55772836D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.3177265109
Total CCSD energy: -460.3361126957
+--------------------------------------------+
! 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 0.4002549144 10.8914902585
2 0.5016616528 13.6509079777
3 0.5409661359 14.7204373677
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.935857781318248
@@ 1 2 -459.834451042951400
@@ 1 3 -459.795146559881459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2727 %
Double Excitation Contribution : 4.7273 %
||T1||/||T2|| : 4.4893
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 | | 0.915884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.072516 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049076 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0878 %
Double Excitation Contribution : 3.9122 %
||T1||/||T2|| : 4.9559
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 | | 0.674565 |
| 3 3 | 1 1 | 110 | | -0.674565 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.051810 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.051810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0298 %
Double Excitation Contribution : 4.9702 %
||T1||/||T2|| : 4.3726
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 | | -0.220002 |
| 1 1 | 2 2 | 45 | | -0.599238 |
| 1 1 | 3 2 | 46 | | 0.396331 |
| 2 2 | 1 1 | 87 | | 0.373799 |
| 2 2 | 2 1 | 88 | | -0.217148 |
| 3 3 | 1 1 | 110 | | 0.373799 |
| 3 3 | 2 1 | 111 | | -0.217148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.013981 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.015856 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | 1082 | 0.013172 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.010046 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | 992 | 0.037624 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | 1037 | -0.013745 |
| 1 1 1 1 | 6 2 2 1 | 49 2 | 1178 | -0.016809 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | 993 | -0.024411 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | 1038 | 0.011356 |
| 1 1 1 1 | 2 6 2 1 | 45 6 | 996 | -0.014575 |
| 1 1 1 1 | 2 7 2 1 | 45 7 | 997 | 0.009621 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.042746 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.038075 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.019697 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | 1269 | -0.009292 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | 1319 | 0.016486 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | 1370 | -0.022876 |
| 1 1 1 1 | 10 1 2 2 | 53 44 | 1422 | 0.014406 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | 1080 | -0.009647 |
| 1 1 1 1 | 4 2 2 2 | 47 45 | 1126 | -0.019061 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | 1221 | -0.013930 |
| 1 1 1 1 | 13 2 2 2 | 56 45 | 1585 | 0.009339 |
| 1 1 1 1 | 3 3 2 2 | 46 46 | 1081 | -0.014651 |
| 1 1 1 1 | 9 3 2 2 | 52 46 | 1372 | 0.013605 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | 1223 | -0.015411 |
| 2 1 2 1 | 1 1 1 1 | 87 1 | 3742 | -0.009852 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.026676 |
| 2 1 2 1 | 3 2 1 1 | 89 2 | 3918 | 0.012426 |
| 2 1 2 1 | 5 2 1 1 | 91 2 | 4097 | -0.013951 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | 3831 | 0.013071 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | 4098 | 0.010178 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043049 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.022008 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | 3786 | -0.021560 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013977 |
| 2 1 2 1 | 4 2 1 2 | 90 45 | 4050 | -0.012931 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.010359 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014531 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | 4051 | 0.011645 |
| 2 1 2 1 | 1 4 1 2 | 87 47 | 3788 | 0.016421 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.015200 |
| 3 1 3 1 | 1 1 1 1 | 110 1 | 5996 | -0.009852 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.026676 |
| 3 1 3 1 | 3 2 1 1 | 112 2 | 6218 | 0.012426 |
| 3 1 3 1 | 5 2 1 1 | 114 2 | 6443 | -0.013951 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | 6108 | 0.013071 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | 6444 | 0.010178 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043049 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.022008 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | 6040 | -0.021560 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013977 |
| 3 1 3 1 | 4 2 1 2 | 113 45 | 6373 | -0.012931 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.010359 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.014531 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | 6374 | 0.011645 |
| 3 1 3 1 | 1 4 1 2 | 110 47 | 6042 | 0.016421 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015200 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.027433 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.009511 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | 4092 | 0.009425 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.009828 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.009225 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.038326 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.027433 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.009511 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | 6438 | 0.009425 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.009828 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.009225 |
| 2 2 1 1 | 2 1 2 1 | 25 1 | 9079 | 0.013430 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.009244 |
| 2 2 1 1 | 2 1 2 2 | 25 24 | 9102 | -0.019055 |
| 2 2 1 1 | 7 2 2 2 | 30 25 | 9238 | 0.009095 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | 10054 | 0.013650 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.014909 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | 9883 | -0.013033 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | 9930 | -0.014256 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | 9978 | 0.009444 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | 10027 | 0.011169 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | 10077 | -0.018350 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | 9884 | 0.015387 |
| 1 2 2 1 | 2 3 1 2 | 48 26 | 9932 | -0.013694 |
| 1 2 2 1 | 3 3 1 2 | 49 26 | 9980 | 0.009419 |
| 1 2 2 1 | 2 7 1 2 | 48 30 | 9936 | 0.009242 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | 12784 | -0.013650 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | 12807 | 0.018350 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.017269 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.013113 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | 10151 | -0.009853 |
| 1 1 2 2 | 4 2 1 1 | 50 48 | 10051 | -0.014160 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.015123 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | -0.018077 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.009418 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | 12830 | -0.013113 |
| 4 1 3 2 | 1 2 1 1 | 90 48 | 12831 | -0.015123 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | 12832 | 0.018077 |
| 4 4 3 3 | 2 1 1 1 | 91 90 | 12963 | 0.009418 |
| 3 3 1 1 | 2 1 2 1 | 25 1 | 14129 | 0.013430 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.009244 |
| 3 3 1 1 | 2 1 2 2 | 25 24 | 14152 | -0.019055 |
| 3 3 1 1 | 7 2 2 2 | 30 25 | 14288 | 0.009095 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | 14910 | -0.013650 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | 14933 | 0.018350 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | 15720 | -0.013650 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014909 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | 15505 | -0.013033 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | 15563 | -0.014256 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | 15622 | 0.009444 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | 15682 | 0.011169 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | 15743 | 0.018350 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | 15506 | 0.015387 |
| 1 3 3 1 | 2 3 1 2 | 59 26 | 15565 | -0.013694 |
| 1 3 3 1 | 3 3 1 2 | 60 26 | 15624 | 0.009419 |
| 1 3 3 1 | 2 7 1 2 | 59 30 | 15569 | 0.009242 |
| 4 4 2 2 | 2 1 1 1 | 48 47 | 15003 | 0.009418 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | 15528 | -0.013113 |
| 1 4 3 2 | 2 1 1 1 | 59 47 | 15586 | -0.015123 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | 15645 | 0.018077 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | 0.017269 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.013113 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | 15839 | -0.009853 |
| 1 1 3 3 | 4 2 1 1 | 61 59 | 15717 | -0.014160 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.015123 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.018077 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.009418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.008918
--------------------------
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 0.2783508870 7.5743129305
2 0.4688962125 12.7593149916
3 0.4884303566 13.2908660943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.057761808778139
@@ 1 2 -459.867216483296318
@@ 1 3 -459.847682339109440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2153 %
Double Excitation Contribution (+/-): 0.1650 % / 0.6197 %
||T1||/||T2|| : 11.2445
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 | | 0.894236 |
| 1 1 | 2 2 | 45 | | -0.344968 |
| 1 1 | 4 2 | 47 | | -0.242245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.021514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.3145 % / 0.6630 %
||T1||/||T2|| : 10.0650
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 | | 0.651119 |
| 2 2 | 2 1 | 88 | | -0.229308 |
| 3 3 | 1 1 | 110 | | 0.651119 |
| 3 3 | 2 1 | 111 | | -0.229308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020252 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020252 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8479 %
Double Excitation Contribution (+/-): 0.2279 % / 0.9242 %
||T1||/||T2|| : 9.2625
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 | | -0.665396 |
| 2 2 | 2 1 | 88 | | 0.210834 |
| 3 3 | 1 1 | 110 | | 0.665396 |
| 3 3 | 2 1 | 111 | | -0.210834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021468
*******************************************************************************
--------------------------
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 0.2324181428 6.3244193802
2 0.4249606943 11.5637687274
3 0.4690901257 12.7645916399
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103694552982006
@@ 2 2 -459.911152001424398
@@ 2 3 -459.867022570034237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4700 %
Double Excitation Contribution : 6.5300 %
||T1||/||T2|| : 3.7834
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 | | 0.915109 |
| 1 2 | 2 1 | 48 | | -0.240655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.123363 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.062007 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.055594 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.053438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9748 %
Double Excitation Contribution : 5.0252 %
||T1||/||T2|| : 4.3474
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 | | 0.228304 |
| 1 2 | 2 1 | 48 | | 0.866979 |
| 1 2 | 3 1 | 49 | | -0.350555 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073792 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194910
Printed all double excitations greater than 0.044834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5907 %
Double Excitation Contribution : 4.4093 %
||T1||/||T2|| : 4.6561
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 | | 0.330010 |
| 1 2 | 3 1 | 49 | | 0.907447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.074730 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.052087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041997
*******************************************************************************
--------------------------
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 0.2130500379 5.7973864375
2 0.4071806823 11.0799499894
3 0.4604557041 12.5296370748
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.123062657837806
@@ 2 2 -459.928932013433666
@@ 2 3 -459.875656991690562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.1842 % / 1.3330 %
||T1||/||T2|| : 8.0568
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 | | 0.924780 |
| 1 2 | 2 1 | 48 | | -0.279654 |
| 1 2 | 4 1 | 50 | | -0.207645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.052280 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.029407 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.026167 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.026972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2751 % / 1.0315 %
||T1||/||T2|| : 8.6912
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 | | 0.241213 |
| 1 2 | 2 1 | 48 | | 0.849525 |
| 1 2 | 3 1 | 49 | | -0.409398 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.024387 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.036668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6868 %
Double Excitation Contribution (+/-): 0.2781 % / 1.0351 %
||T1||/||T2|| : 8.6690
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 | | 0.378104 |
| 1 2 | 3 1 | 49 | | 0.897215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.024972 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031423 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.026298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022919
*******************************************************************************
--------------------------
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 0.2324181428 6.3244193802
2 0.4249606943 11.5637687274
3 0.4690901257 12.7645916399
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103694552982006
@@ 3 2 -459.911152001424398
@@ 3 3 -459.867022570034237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4700 %
Double Excitation Contribution : 6.5300 %
||T1||/||T2|| : 3.7834
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 | | 0.915109 |
| 1 3 | 2 1 | 59 | | -0.240655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.053438 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.123363 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.062007 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.055594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9748 %
Double Excitation Contribution : 5.0252 %
||T1||/||T2|| : 4.3474
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 | | 0.228304 |
| 1 3 | 2 1 | 59 | | 0.866979 |
| 1 3 | 3 1 | 60 | | -0.350555 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073792 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194910
Printed all double excitations greater than 0.044834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5907 %
Double Excitation Contribution : 4.4093 %
||T1||/||T2|| : 4.6561
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 | | 0.330010 |
| 1 3 | 3 1 | 60 | | 0.907447 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.052087 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.074730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041997
*******************************************************************************
--------------------------
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 0.2130500379 5.7973864375
2 0.4071806823 11.0799499894
3 0.4604557041 12.5296370748
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.123062657837750
@@ 3 2 -459.928932013433666
@@ 3 3 -459.875656991690562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.1842 % / 1.3330 %
||T1||/||T2|| : 8.0568
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 | | 0.924780 |
| 1 3 | 2 1 | 59 | | -0.279654 |
| 1 3 | 4 1 | 61 | | -0.207645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.026972 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.052280 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.029407 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.026167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.2751 % / 1.0315 %
||T1||/||T2|| : 8.6912
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 | | 0.241213 |
| 1 3 | 2 1 | 59 | | 0.849525 |
| 1 3 | 3 1 | 60 | | -0.409398 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.024387 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.036668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6868 %
Double Excitation Contribution (+/-): 0.2781 % / 1.0351 %
||T1||/||T2|| : 8.6690
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 | | 0.378104 |
| 1 3 | 3 1 | 60 | | 0.897215 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.024972 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.026298 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022919
*******************************************************************************
--------------------------
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 0.5016614585 13.6509026917
2 0.5039759338 13.7138827685
3 0.5448321319 14.8256364708
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.834451237206906
@@ 4 2 -459.832136761900642
@@ 4 3 -459.791280563859743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5028 %
Double Excitation Contribution : 4.4972 %
||T1||/||T2|| : 4.6083
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 | | 0.672509 |
| 3 2 | 1 1 | 23 | | 0.672509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046330 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056974 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046330 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6817 %
Double Excitation Contribution : 4.3183 %
||T1||/||T2|| : 4.7072
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 | | 0.664583 |
| 3 2 | 1 1 | 23 | | -0.664583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043273 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.043273 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043273 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.043273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6339 %
Double Excitation Contribution : 4.3661 %
||T1||/||T2|| : 4.6801
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 | | -0.657892 |
| 3 2 | 2 1 | 24 | | 0.657896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008707 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.008373 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008707 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010118 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009036 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010486 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.008373 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010117 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009036 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010486 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013427 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013166 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033533 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014973 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016090 |
| 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.008581 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011833 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033533 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016090 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.008581 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.017455 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017454 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033533 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.008581 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016090 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017454 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013427 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011833 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013166 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033532 |
| 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.008581 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014973 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016090 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.017454 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.025153 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.009240 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011584 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.010518 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009365 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.025153 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009365 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.009240 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011584 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.025153 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.009240 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011584 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.010518 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.010518 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009365 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.025153 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009365 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.009240 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011584 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.010518 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021301 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011682 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.014301 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.027795 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014188 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.011055 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.009962 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020675 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012675 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.023294 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.013125 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011250 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.010659 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009843 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016139 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009075 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021301 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011682 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011024 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.009996 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009961 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017061 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018228 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008838 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.011375 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011024 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016139 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011024 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.014301 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009293 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009133 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.008772 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021301 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009674 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.011682 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036551 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017669 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016139 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016139 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009015 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009685 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.009996 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017060 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009293 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008838 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.011375 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011024 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009685 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.014301 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009961 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009133 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.008772 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021301 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009674 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.011682 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020675 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012675 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016139 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.010658 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009843 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016139 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009015 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009075 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.014301 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.027795 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014188 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.011055 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018228 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036551 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017669 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016139 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.009962 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.023294 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.013125 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011250 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.008358
*******************************************************************************
--------------------------
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 0.4884302933 13.2908643706
2 0.5049881950 13.7414277947
3 0.5242500138 14.2655685488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.847682402455803
@@ 4 2 -459.831124500781812
@@ 4 3 -459.811862681903619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.2278 % / 0.9243 %
||T1||/||T2|| : 9.2624
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 | | 0.665394 |
| 2 3 | 2 1 | 47 | | -0.210839 |
| 3 2 | 1 1 | 23 | | 0.665393 |
| 3 2 | 2 1 | 24 | | -0.210838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009542 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.005157 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005841 |
| 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004709 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004762 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004709 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004762 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009542 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.005157 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005841 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.005266 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | -0.006594 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | -0.011417 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | 0.006426 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | -0.006315 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.004902 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006087 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | -0.007037 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.014624 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | -0.008632 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.005521 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | -0.007037 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.014624 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.005521 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | 0.008632 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.005266 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.004902 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | 0.006594 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006087 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | -0.011417 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | -0.006426 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.006315 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | 0.004885 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005696 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006109 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.010470 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005524 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005803 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005696 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006721 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006109 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.009169 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.010470 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005355 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005524 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | -0.004885 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010578 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | 0.005679 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016174 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011753 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.008286 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004998 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004299 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004709 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006761 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004850 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.012682 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.018832 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.008983 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.010232 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.007908 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.012112 |
| 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | -0.004395 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004326 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005249 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004947 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009123 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008808 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | -0.006607 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004460 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005800 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | 0.010533 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005187 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005922 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.006577 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | -0.005095 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | -0.009811 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.004981 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004604 |
| 2 1 3 1 | 14 43 1 1 | 59 43 | (-) 12915 | -0.005347 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020480 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004452 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.008983 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.010232 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.007908 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.012112 |
| 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | -0.004395 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004327 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005249 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004947 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010578 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | 0.005679 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004460 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | 0.010533 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005187 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005922 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.006577 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | 0.005095 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | 0.009811 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.004981 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004604 |
| 3 2 2 2 | 13 2 1 1 | 35 88 | (-) 15951 | 0.005347 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016174 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009123 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.012682 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.018832 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008808 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | -0.006607 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020480 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011753 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.008286 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004998 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004299 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005800 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004452 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004709 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006761 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.004294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.2381 % / 1.1071 %
||T1||/||T2|| : 8.5637
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 | | -0.678843 |
| 3 2 | 1 1 | 23 | | 0.678843 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027439 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.1847 % / 0.9038 %
||T1||/||T2|| : 9.5323
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 | | 0.206182 |
| 2 3 | 2 1 | 47 | | 0.655844 |
| 3 2 | 1 1 | 23 | | 0.206182 |
| 3 2 | 2 1 | 24 | | 0.655845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004197 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004281 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004197 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005407 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.004435 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005240 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004281 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005407 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.004435 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005240 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005044 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004883 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009390 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006519 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.009273 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004219 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005391 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007903 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004456 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005700 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016743 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008132 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004517 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008264 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004456 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005700 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016743 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004517 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008132 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008264 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005044 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.009273 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007903 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004883 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004219 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009390 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005391 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006519 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004554 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014123 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005046 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004881 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006520 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004901 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014123 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004881 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005768 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006521 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005332 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005080 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005332 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005046 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004410 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.004315 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005217 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.004315 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004554 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005217 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006423 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.012584 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.013307 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006544 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006846 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005485 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010528 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006416 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004678 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011028 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006223 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005273 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004277 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004600 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005533 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005735 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008570 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006841 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008911 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004460 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005644 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005454 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008191 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007441 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004643 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.004758 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.004292 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006399 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010979 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.004835 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.005780 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017112 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007775 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005652 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004666 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005533 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008570 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004643 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004460 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005644 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005454 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006423 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.004758 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.004292 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006399 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010979 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.004835 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.005780 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005735 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010528 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006416 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008191 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004277 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004666 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004600 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007441 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.012584 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.013307 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006544 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006846 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005485 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006841 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008911 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017112 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007775 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005652 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004678 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011028 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006223 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004173
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 : -460.3361126957490228
Iter. 1: Coupled cluster CC3 energy : -460.3459868071014398
Iter. 2: Coupled cluster CC3 energy : -460.3464418106249809
Iter. 3: Coupled cluster CC3 energy : -460.3466238367870460
Iter. 4: Coupled cluster CC3 energy : -460.3466365566825402
Iter. 5: Coupled cluster CC3 energy : -460.3466333430891382
Iter. 6: Coupled cluster CC3 energy : -460.3466334580977559
Iter. 7: Coupled cluster CC3 energy : -460.3466336345400123
Iter. 8: Coupled cluster CC3 energy : -460.3466335523935413
Iter. 9: Coupled cluster CC3 energy : -460.3466335437540238
CC3 energy converged to within 0.10D-07 is -460.346633543754
Final 2-norm of the CC vector function: 5.68564431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.3361126957
Total CC3 energy: -460.3466335438
+--------------------------------------------+
! 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= 0.540966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3971101007 10.8059155241
2 0.4998293585 13.6010487132
3 0.5384095172 14.6508682336
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.949523443044313
@@ 1 2 -459.846804185265910
@@ 1 3 -459.808224026598566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3280 %
Double Excitation Contribution : 5.6720 %
||T1||/||T2|| : 4.0780
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 | | 0.913911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084618 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053989 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2181 %
Double Excitation Contribution : 4.7819 %
||T1||/||T2|| : 4.4623
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 | | 0.671585 |
| 3 3 | 1 1 | 110 | | -0.671585 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044685 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044685 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058120 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7192 %
Double Excitation Contribution : 6.2808 %
||T1||/||T2|| : 3.8629
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 | | -0.218071 |
| 1 1 | 2 2 | 45 | | -0.588562 |
| 1 1 | 3 2 | 46 | | 0.395196 |
| 2 2 | 1 1 | 87 | | 0.380282 |
| 2 2 | 2 1 | 88 | | -0.206612 |
| 3 3 | 1 1 | 110 | | 0.380282 |
| 3 3 | 2 1 | 111 | | -0.206612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.054556 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.054556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193617
Printed all double excitations greater than 0.050123
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= 0.538410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397114 10.806019
2 0.499830 13.601053
3 0.538410 14.650889
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 -459.808223280156312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3280 %
Double Excitation Contribution : 5.6720 %
||T1||/||T2|| : 4.0780
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 | | 0.913910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084618 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053989 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2181 %
Double Excitation Contribution : 4.7819 %
||T1||/||T2|| : 4.4623
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 | | 0.671585 |
| 3 3 | 1 1 | 110 | | -0.671585 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044685 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044685 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058120 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7192 %
Double Excitation Contribution : 6.2808 %
||T1||/||T2|| : 3.8629
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 | | -0.218055 |
| 1 1 | 2 2 | 45 | | -0.588563 |
| 1 1 | 3 2 | 46 | | 0.395196 |
| 2 2 | 1 1 | 87 | | 0.380284 |
| 2 2 | 2 1 | 88 | | -0.206615 |
| 3 3 | 1 1 | 110 | | 0.380284 |
| 3 3 | 2 1 | 111 | | -0.206615 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.054555 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.054555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193617
Printed all double excitations greater than 0.050123
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= 0.499830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397199 10.808325
2 0.499877 13.602344
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.846756583145520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3453 %
Double Excitation Contribution : 5.6547 %
||T1||/||T2|| : 4.0847
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 | | 0.913966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.084405 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053902 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.055168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2356 %
Double Excitation Contribution : 4.7644 %
||T1||/||T2|| : 4.4709
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 | | 0.671656 |
| 3 3 | 1 1 | 110 | | -0.671656 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044497 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044497 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057968 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043655
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397412 10.814133
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397412 10.814125
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.949221749316962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3868 %
Double Excitation Contribution : 5.6132 %
||T1||/||T2|| : 4.1006
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 | | 0.914107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.083877 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.053687 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.194306
Printed all double excitations greater than 0.047384
--------------------------
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= 0.488430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788258665 7.5872377815
2 0.4681754986 12.7397033702
3 0.4871439385 13.2558608772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.067807677236033
@@ 1 2 -459.878458045151717
@@ 1 3 -459.859489605212445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.1963 % / 0.7223 %
||T1||/||T2|| : 10.3854
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 | | 0.894346 |
| 1 1 | 2 2 | 45 | | -0.343883 |
| 1 1 | 4 2 | 47 | | -0.241354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.4034 % / 0.7981 %
||T1||/||T2|| : 9.0678
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 | | 0.650900 |
| 2 2 | 2 1 | 88 | | -0.228064 |
| 3 3 | 1 1 | 110 | | 0.650900 |
| 3 3 | 2 1 | 111 | | -0.228064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024454 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024454 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5696 %
Double Excitation Contribution (+/-): 0.2894 % / 1.1410 %
||T1||/||T2|| : 8.3012
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 | | -0.666056 |
| 2 2 | 2 1 | 88 | | 0.205649 |
| 3 3 | 1 1 | 110 | | 0.666056 |
| 3 3 | 2 1 | 111 | | -0.205649 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
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= 0.487144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278826 7.587232
2 0.468174 12.739673
3 0.487143 13.255827
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.859490847277812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.1963 % / 0.7223 %
||T1||/||T2|| : 10.3854
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 | | 0.894346 |
| 1 1 | 2 2 | 45 | | -0.343883 |
| 1 1 | 4 2 | 47 | | -0.241354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.4034 % / 0.7981 %
||T1||/||T2|| : 9.0678
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 | | 0.650900 |
| 2 2 | 2 1 | 88 | | -0.228064 |
| 3 3 | 1 1 | 110 | | 0.650900 |
| 3 3 | 2 1 | 111 | | -0.228064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024454 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024454 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5696 %
Double Excitation Contribution (+/-): 0.2894 % / 1.1410 %
||T1||/||T2|| : 8.3012
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 | | -0.666056 |
| 2 2 | 2 1 | 88 | | 0.205649 |
| 3 3 | 1 1 | 110 | | 0.666056 |
| 3 3 | 2 1 | 111 | | -0.205649 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
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= 0.468174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278823 7.587154
2 0.468187 12.740008
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.878446833078044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.1964 % / 0.7223 %
||T1||/||T2|| : 10.3854
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 | | 0.894345 |
| 1 1 | 2 2 | 45 | | -0.343883 |
| 1 1 | 4 2 | 47 | | -0.241354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8003 %
Double Excitation Contribution (+/-): 0.4025 % / 0.7972 %
||T1||/||T2|| : 9.0749
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 | | 0.650911 |
| 2 2 | 2 1 | 88 | | -0.228056 |
| 3 3 | 1 1 | 110 | | 0.650911 |
| 3 3 | 2 1 | 111 | | -0.228056 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.024426 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.024426 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021906
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278984 7.591548
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278984 7.591549
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.067649251240312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0917 %
Double Excitation Contribution (+/-): 0.1938 % / 0.7145 %
||T1||/||T2|| : 10.4452
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 | | 0.894374 |
| 1 1 | 2 2 | 45 | | -0.343912 |
| 1 1 | 4 2 | 47 | | -0.241367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.023552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
*******************************************************************************
--------------------------
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= 0.469090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2277745772 6.1980615345
2 0.4223906924 11.4938354180
3 0.4667815943 12.7017733059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.118858966513699
@@ 2 2 -459.924242851339386
@@ 2 3 -459.879851949408305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8273 %
Double Excitation Contribution : 8.1727 %
||T1||/||T2|| : 3.3520
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 | | 0.905502 |
| 1 2 | 2 1 | 48 | | -0.243351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.148021 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.072136 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063590 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191653
Printed all double excitations greater than 0.057176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7018 %
Double Excitation Contribution : 6.2982 %
||T1||/||T2|| : 3.8572
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 | | 0.231923 |
| 1 2 | 2 1 | 48 | | 0.861419 |
| 1 2 | 3 1 | 49 | | -0.345144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051467 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091977 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4898 %
Double Excitation Contribution : 5.5102 %
||T1||/||T2|| : 4.1411
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 | | 0.327407 |
| 1 2 | 3 1 | 49 | | 0.903032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054079 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084648 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062017 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.047624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046947
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= 0.466782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227779 6.198183
2 0.422391 11.493838
3 0.466782 12.701778
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.879851765102217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8273 %
Double Excitation Contribution : 8.1727 %
||T1||/||T2|| : 3.3520
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 | | 0.905505 |
| 1 2 | 2 1 | 48 | | -0.243340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.148021 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.072136 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063590 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191653
Printed all double excitations greater than 0.057176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7018 %
Double Excitation Contribution : 6.2982 %
||T1||/||T2|| : 3.8571
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 | | 0.231911 |
| 1 2 | 2 1 | 48 | | 0.861427 |
| 1 2 | 3 1 | 49 | | -0.345131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051467 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091978 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4899 %
Double Excitation Contribution : 5.5101 %
||T1||/||T2|| : 4.1411
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 | | 0.327383 |
| 1 2 | 3 1 | 49 | | 0.903042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.054078 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084649 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062018 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.047625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046947
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= 0.422391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227891 6.201219
2 0.422442 11.495222
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.924191885654466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8631 %
Double Excitation Contribution : 8.1369 %
||T1||/||T2|| : 3.3600
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 | | 0.905734 |
| 1 2 | 2 1 | 48 | | -0.243232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147475 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.071943 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.063448 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191690
Printed all double excitations greater than 0.057051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7316 %
Double Excitation Contribution : 6.2684 %
||T1||/||T2|| : 3.8669
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 | | 0.231828 |
| 1 2 | 2 1 | 48 | | 0.861632 |
| 1 2 | 3 1 | 49 | | -0.345110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051213 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.091585 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.082560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193630
Printed all double excitations greater than 0.050074
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228349 6.213705
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228349 6.213683
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.118284892043960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9968 %
Double Excitation Contribution : 8.0032 %
||T1||/||T2|| : 3.3904
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 | | 0.906585 |
| 1 2 | 2 1 | 48 | | -0.242838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.145410 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | 0.071212 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062896 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.057625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056580
*******************************************************************************
--------------------------
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= 0.460456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099560973 5.7131960310
2 0.4055383637 11.0352602267
3 0.4584756634 12.4757574288
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.136677446449710
@@ 2 2 -459.941095180048421
@@ 2 3 -459.888157880314054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6705 %
||T1||/||T2|| : 7.1858
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 | | 0.922097 |
| 1 2 | 2 1 | 48 | | -0.281586 |
| 1 2 | 4 1 | 50 | | -0.208635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.063189 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034128 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029906 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.3759 % / 1.3029 %
||T1||/||T2|| : 7.6530
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 | | 0.244767 |
| 1 2 | 2 1 | 48 | | 0.849082 |
| 1 2 | 3 1 | 49 | | -0.405594 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031603 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2785 %
Double Excitation Contribution (+/-): 0.3780 % / 1.3435 %
||T1||/||T2|| : 7.5557
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 | | 0.377102 |
| 1 2 | 3 1 | 49 | | 0.896017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036653 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036089 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026241
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= 0.458476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209955 5.713176
2 0.405535 11.035167
3 0.458472 12.475669
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.888161119675431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6705 %
||T1||/||T2|| : 7.1858
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 | | 0.922100 |
| 1 2 | 2 1 | 48 | | -0.281576 |
| 1 2 | 4 1 | 50 | | -0.208636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.063189 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034128 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029906 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3212 %
Double Excitation Contribution (+/-): 0.3759 % / 1.3029 %
||T1||/||T2|| : 7.6530
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 | | 0.244757 |
| 1 2 | 2 1 | 48 | | 0.849095 |
| 1 2 | 3 1 | 49 | | -0.405571 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031603 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2785 %
Double Excitation Contribution (+/-): 0.3780 % / 1.3435 %
||T1||/||T2|| : 7.5557
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 | | 0.377073 |
| 1 2 | 3 1 | 49 | | 0.896031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036652 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036089 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026241
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= 0.405535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210057 5.715950
2 0.405576 11.036293
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.941057220383072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1100 %
Double Excitation Contribution (+/-): 0.2281 % / 1.6619 %
||T1||/||T2|| : 7.2048
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 | | 0.922201 |
| 1 2 | 2 1 | 48 | | -0.281450 |
| 1 2 | 4 1 | 50 | | -0.208588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.062915 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.034032 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029833 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3316 %
Double Excitation Contribution (+/-): 0.3728 % / 1.2956 %
||T1||/||T2|| : 7.6770
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 | | 0.244655 |
| 1 2 | 2 1 | 48 | | 0.849217 |
| 1 2 | 3 1 | 49 | | -0.405513 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.031396 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.045338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025834
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210410 5.725534
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210410 5.725535
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.136223986442701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1426 %
Double Excitation Contribution (+/-): 0.2243 % / 1.6331 %
||T1||/||T2|| : 7.2691
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 | | 0.922510 |
| 1 2 | 2 1 | 48 | | -0.281087 |
| 1 2 | 4 1 | 50 | | -0.208438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.061935 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.033675 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029564 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027257
*******************************************************************************
--------------------------
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= 0.469090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2277745772 6.1980615345
2 0.4223906924 11.4938354180
3 0.4667815943 12.7017733059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.118858966513699
@@ 3 2 -459.924242851339386
@@ 3 3 -459.879851949408305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8273 %
Double Excitation Contribution : 8.1727 %
||T1||/||T2|| : 3.3520
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 | | 0.905502 |
| 1 3 | 2 1 | 59 | | -0.243351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057987 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.148021 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.072136 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191653
Printed all double excitations greater than 0.057176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7018 %
Double Excitation Contribution : 6.2982 %
||T1||/||T2|| : 3.8572
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 | | 0.231923 |
| 1 3 | 2 1 | 59 | | 0.861419 |
| 1 3 | 3 1 | 60 | | -0.345144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051467 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091977 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4898 %
Double Excitation Contribution : 5.5102 %
||T1||/||T2|| : 4.1411
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 | | 0.327407 |
| 1 3 | 3 1 | 60 | | 0.903032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.047624 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054079 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062017 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046947
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= 0.466782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227779 6.198183
2 0.422391 11.493838
3 0.466782 12.701778
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.879851765102217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8273 %
Double Excitation Contribution : 8.1727 %
||T1||/||T2|| : 3.3520
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 | | 0.905505 |
| 1 3 | 2 1 | 59 | | -0.243340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057987 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.148021 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.072136 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191653
Printed all double excitations greater than 0.057176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7018 %
Double Excitation Contribution : 6.2982 %
||T1||/||T2|| : 3.8571
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 | | 0.231911 |
| 1 3 | 2 1 | 59 | | 0.861427 |
| 1 3 | 3 1 | 60 | | -0.345131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051467 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091978 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4899 %
Double Excitation Contribution : 5.5101 %
||T1||/||T2|| : 4.1411
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 | | 0.327383 |
| 1 3 | 3 1 | 60 | | 0.903042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.047625 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.054078 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062018 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046947
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= 0.422391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227891 6.201219
2 0.422442 11.495222
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.924191885654466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8631 %
Double Excitation Contribution : 8.1369 %
||T1||/||T2|| : 3.3600
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 | | 0.905734 |
| 1 3 | 2 1 | 59 | | -0.243232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057914 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147475 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.071943 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.063448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191690
Printed all double excitations greater than 0.057051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7316 %
Double Excitation Contribution : 6.2684 %
||T1||/||T2|| : 3.8669
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 | | 0.231828 |
| 1 3 | 2 1 | 59 | | 0.861632 |
| 1 3 | 3 1 | 60 | | -0.345110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051213 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.091585 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.082560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193630
Printed all double excitations greater than 0.050074
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228349 6.213705
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228349 6.213683
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.118284892043960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9968 %
Double Excitation Contribution : 8.0032 %
||T1||/||T2|| : 3.3904
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 | | 0.906585 |
| 1 3 | 2 1 | 59 | | -0.242838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.057625 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.145410 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | 0.071212 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056580
*******************************************************************************
--------------------------
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= 0.460456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099560973 5.7131960310
2 0.4055383637 11.0352602267
3 0.4584756634 12.4757574288
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.136677446449710
@@ 3 2 -459.941095180048421
@@ 3 3 -459.888157880314054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6705 %
||T1||/||T2|| : 7.1858
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 | | 0.922097 |
| 1 3 | 2 1 | 59 | | -0.281586 |
| 1 3 | 4 1 | 61 | | -0.208635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031352 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.063189 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034128 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.3759 % / 1.3029 %
||T1||/||T2|| : 7.6530
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 | | 0.244767 |
| 1 3 | 2 1 | 59 | | 0.849082 |
| 1 3 | 3 1 | 60 | | -0.405594 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031603 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2785 %
Double Excitation Contribution (+/-): 0.3780 % / 1.3435 %
||T1||/||T2|| : 7.5557
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 | | 0.377102 |
| 1 3 | 3 1 | 60 | | 0.896017 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036653 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031228 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026241
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= 0.458476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209955 5.713176
2 0.405535 11.035167
3 0.458472 12.475669
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.888161119675431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6705 %
||T1||/||T2|| : 7.1858
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 | | 0.922100 |
| 1 3 | 2 1 | 59 | | -0.281576 |
| 1 3 | 4 1 | 61 | | -0.208636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031353 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.063189 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034128 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3212 %
Double Excitation Contribution (+/-): 0.3759 % / 1.3029 %
||T1||/||T2|| : 7.6530
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 | | 0.244757 |
| 1 3 | 2 1 | 59 | | 0.849095 |
| 1 3 | 3 1 | 60 | | -0.405571 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031603 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2785 %
Double Excitation Contribution (+/-): 0.3780 % / 1.3435 %
||T1||/||T2|| : 7.5557
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 | | 0.377073 |
| 1 3 | 3 1 | 60 | | 0.896031 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036652 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031228 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026241
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= 0.405535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210057 5.715950
2 0.405576 11.036293
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.941057220383072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1100 %
Double Excitation Contribution (+/-): 0.2281 % / 1.6619 %
||T1||/||T2|| : 7.2048
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 | | 0.922201 |
| 1 3 | 2 1 | 59 | | -0.281450 |
| 1 3 | 4 1 | 61 | | -0.208588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031203 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.062915 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.034032 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3316 %
Double Excitation Contribution (+/-): 0.3728 % / 1.2956 %
||T1||/||T2|| : 7.6770
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 | | 0.244655 |
| 1 3 | 2 1 | 59 | | 0.849217 |
| 1 3 | 3 1 | 60 | | -0.405513 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.031396 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.045338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025834
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210410 5.725534
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210410 5.725535
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.136223986442701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1426 %
Double Excitation Contribution (+/-): 0.2243 % / 1.6331 %
||T1||/||T2|| : 7.2691
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 | | 0.922510 |
| 1 3 | 2 1 | 59 | | -0.281087 |
| 1 3 | 4 1 | 61 | | -0.208438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030751 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.061935 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.033675 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027257
*******************************************************************************
--------------------------
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= 0.544832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4998250907 13.6009325820
2 0.5021379711 13.6638692577
3 0.5434302255 14.7874886579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.846808453009203
@@ 4 2 -459.844495572666631
@@ 4 3 -459.803203318233443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4886 %
Double Excitation Contribution : 5.5114 %
||T1||/||T2|| : 4.1406
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 | | 0.669006 |
| 3 2 | 1 1 | 23 | | 0.669006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053540 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062281 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053540 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
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 | | 0.661200 |
| 3 2 | 1 1 | 23 | | -0.661200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050432 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050432 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050432 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7484 %
Double Excitation Contribution : 5.2516 %
||T1||/||T2|| : 4.2476
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 | | -0.654598 |
| 3 2 | 2 1 | 24 | | 0.654602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010545 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009344 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010669 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010544 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009344 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010669 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014891 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014671 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035814 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015654 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016490 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011659 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035814 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016490 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018124 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018124 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035814 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016490 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018124 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014891 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011659 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014671 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035814 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015654 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016490 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018124 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.031757 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011737 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013832 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011397 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009961 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.031757 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009961 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011737 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013832 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.031757 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011737 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013832 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011397 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011397 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009961 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.031757 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009961 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011737 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013832 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011397 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022788 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012089 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.016657 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.035428 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017725 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.012818 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010437 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.024868 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.010417 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.013560 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.026059 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014560 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012253 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.012212 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010559 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016633 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009501 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022788 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012089 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011296 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.011621 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011687 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018441 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021208 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009581 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012239 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011296 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016633 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011296 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.016657 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010100 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009909 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.009340 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022788 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010223 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.012089 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.041613 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.010417 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.018468 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016633 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016633 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009507 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010164 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.011621 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018441 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010100 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009581 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012239 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011296 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010164 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.016656 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011687 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009909 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.009340 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010223 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.012089 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.024868 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.010417 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.013560 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016633 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.012212 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010559 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016633 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009507 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009501 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.016656 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.035428 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017725 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.012818 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021208 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.041613 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.010417 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.018468 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016633 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010437 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.026059 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014560 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012253 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.009167
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= 0.543430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499826 13.600950
2 0.502138 13.663879
3 0.543431 14.787505
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 -459.803202704366811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4886 %
Double Excitation Contribution : 5.5114 %
||T1||/||T2|| : 4.1406
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 | | 0.669006 |
| 3 2 | 1 1 | 23 | | 0.669006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053540 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062281 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053540 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6760 %
Double Excitation Contribution : 5.3240 %
||T1||/||T2|| : 4.2170
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 | | 0.661200 |
| 3 2 | 1 1 | 23 | | -0.661200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050432 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050432 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050432 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7484 %
Double Excitation Contribution : 5.2516 %
||T1||/||T2|| : 4.2476
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 | | -0.654599 |
| 3 2 | 2 1 | 24 | | 0.654602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010545 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.009344 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010669 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010544 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.009344 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010669 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014891 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014671 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035814 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015654 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.016490 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.011659 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035814 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016490 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018124 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018124 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035814 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016490 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018124 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014891 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.011659 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014671 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035814 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015654 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.016490 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018124 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.031757 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011737 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013832 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011397 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.009961 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.031757 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | 5757 | -0.009961 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011737 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013832 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.031757 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011737 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013832 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011397 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011397 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | 6747 | -0.009961 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.031757 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.009961 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011737 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013832 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011397 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022788 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012089 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.016656 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.035428 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017725 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.012818 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010437 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.024868 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.010417 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.013560 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.026059 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014560 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012253 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.012212 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010559 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016633 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009501 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022788 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012089 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011296 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | -0.011621 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.011687 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018441 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021208 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009581 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.012239 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011296 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016633 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011296 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.016656 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010100 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | 0.009909 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.009340 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022788 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010223 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | 13047 | 0.012089 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.041613 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.010417 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.018468 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016633 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016633 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.009507 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010164 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | 0.011621 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018441 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010100 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009581 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.012239 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011296 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010164 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.016656 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.011687 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | -0.009909 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.009340 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022788 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010223 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | 16083 | 0.012089 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.024868 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.010417 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.013560 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016633 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.012212 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010559 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016633 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.009507 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009501 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.016656 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.035428 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017725 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.012818 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.021208 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.041613 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.010417 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.018468 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016633 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010437 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.026059 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014560 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012253 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.009167
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= 0.502138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499873 13.602225
2 0.502178 13.664956
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.844455619955227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5111 %
Double Excitation Contribution : 5.4889 %
||T1||/||T2|| : 4.1495
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 | | 0.669103 |
| 3 2 | 1 1 | 23 | | 0.669103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053383 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062143 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053383 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6959 %
Double Excitation Contribution : 5.3041 %
||T1||/||T2|| : 4.2253
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 | | 0.661273 |
| 3 2 | 1 1 | 23 | | -0.661273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.050273 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050273 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.050273 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046061
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499874 13.602253
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.846759928705922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5111 %
Double Excitation Contribution : 5.4889 %
||T1||/||T2|| : 4.1495
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 | | 0.669103 |
| 3 2 | 1 1 | 23 | | 0.669103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053383 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062143 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053383 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046857
*******************************************************************************
--------------------------
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= 0.524250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4871151033 13.2550762313
2 0.5034758472 13.7002747191
3 0.5234347874 14.2433851080
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.859518440420743
@@ 4 2 -459.843157696535911
@@ 4 3 -459.823198756382681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.2905 % / 1.1447 %
||T1||/||T2|| : 8.2871
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 | | 0.666045 |
| 2 3 | 2 1 | 47 | | -0.205627 |
| 3 2 | 1 1 | 23 | | 0.666045 |
| 3 2 | 2 1 | 24 | | -0.205627 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024183 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3069 %
Double Excitation Contribution (+/-): 0.3108 % / 1.3823 %
||T1||/||T2|| : 7.6199
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 | | -0.677673 |
| 3 2 | 1 1 | 23 | | 0.677673 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030382 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.2338 % / 1.1016 %
||T1||/||T2|| : 8.5956
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 | | 0.206160 |
| 2 3 | 2 1 | 47 | | 0.655183 |
| 3 2 | 1 1 | 23 | | 0.206160 |
| 3 2 | 2 1 | 24 | | 0.655183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004662 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005581 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005344 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004662 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005581 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005344 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005361 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005339 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010114 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006702 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.011209 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004967 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005725 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008663 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004744 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006097 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017934 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008367 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004665 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008569 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004744 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006097 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017934 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004665 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008367 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008569 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005361 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.011209 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008663 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005339 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004967 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010114 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005725 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006702 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004788 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.018331 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005493 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006360 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007902 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005376 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.018331 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006360 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006851 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007902 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005821 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005601 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005821 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005493 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004735 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005451 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004788 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005451 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007502 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015508 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016793 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007865 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008469 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006321 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012583 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004633 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006839 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005993 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012318 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006904 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005739 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004802 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004888 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006366 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006941 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009326 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007842 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010312 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004807 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006066 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005612 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008475 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008675 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005074 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005164 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006856 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011846 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005132 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.006014 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019550 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008177 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005888 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004882 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004888 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006366 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009326 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005074 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004807 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006066 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005612 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007502 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005164 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006856 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011846 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005132 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.006014 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006941 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012583 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004633 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006839 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008475 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004882 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004802 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008675 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015508 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016793 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007865 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008469 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006321 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007842 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010312 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019550 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008177 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005888 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005993 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012318 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006904 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.004622
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= 0.523435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487114 13.255054
2 0.503475 13.700249
3 0.523434 14.243371
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.823199277484491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.2905 % / 1.1447 %
||T1||/||T2|| : 8.2871
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 | | 0.666044 |
| 2 3 | 2 1 | 47 | | -0.205628 |
| 3 2 | 1 1 | 23 | | 0.666044 |
| 3 2 | 2 1 | 24 | | -0.205628 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024183 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3069 %
Double Excitation Contribution (+/-): 0.3108 % / 1.3823 %
||T1||/||T2|| : 7.6199
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 | | -0.677673 |
| 3 2 | 1 1 | 23 | | 0.677673 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030382 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.2338 % / 1.1016 %
||T1||/||T2|| : 8.5956
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 | | 0.206159 |
| 2 3 | 2 1 | 47 | | 0.655184 |
| 3 2 | 1 1 | 23 | | 0.206159 |
| 3 2 | 2 1 | 24 | | 0.655184 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004662 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005581 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005344 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004662 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005581 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005344 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005361 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005339 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.010114 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | (-) 157 | -0.006702 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.011209 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004967 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.005725 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.008663 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | 0.004744 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.006097 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017934 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008367 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004665 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008569 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | -0.004744 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.006097 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017934 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004665 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008367 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008569 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005361 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.011209 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.008663 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005339 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004967 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.010114 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.005725 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | (-) 6702 | -0.006702 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004788 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.018331 |
| 4 1 2 2 | 11 12 1 1 | 57 58 | (-) 5757 | -0.005493 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006360 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007902 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005376 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.018331 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006360 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.006851 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007902 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005821 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005601 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005821 |
| 4 1 2 2 | 1 22 1 1 | 47 68 | (-) 6747 | -0.005493 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004735 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005451 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004788 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005451 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007502 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015508 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.016793 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007865 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.008469 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006321 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012583 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004633 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006839 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005993 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012318 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006904 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005739 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004802 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004888 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006366 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006941 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.009326 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007842 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010312 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004807 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.006066 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005612 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008475 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008675 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005074 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005164 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006856 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011846 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | 0.005132 |
| 2 1 3 1 | 10 2 1 2 | 55 45 | (-) 13047 | -0.006014 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019550 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008177 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005888 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004882 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004888 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006366 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.009326 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005074 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004807 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.006066 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005612 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007502 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005164 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006856 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011846 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | 0.005132 |
| 3 2 2 2 | 9 4 1 1 | 31 90 | (-) 16083 | 0.006014 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006941 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012583 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004633 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006839 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008475 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004882 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004802 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008675 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015508 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.016793 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007865 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.008469 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006321 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007842 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010312 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019550 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008177 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005888 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005993 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012318 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006904 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.004622
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= 0.503475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487131 13.255508
2 0.503497 13.700856
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.843136347105940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5672 %
Double Excitation Contribution (+/-): 0.2899 % / 1.1428 %
||T1||/||T2|| : 8.2943
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 | | 0.666052 |
| 2 3 | 2 1 | 47 | | -0.205637 |
| 3 2 | 1 1 | 23 | | 0.666052 |
| 3 2 | 2 1 | 24 | | -0.205637 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024153 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3101 %
Double Excitation Contribution (+/-): 0.3102 % / 1.3797 %
||T1||/||T2|| : 7.6272
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 | | -0.677690 |
| 3 2 | 1 1 | 23 | | 0.677690 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030345 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025999
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487146 13.255930
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.859487059440880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5696 %
Double Excitation Contribution (+/-): 0.2894 % / 1.1410 %
||T1||/||T2|| : 8.3013
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 | | 0.666060 |
| 2 3 | 2 1 | 47 | | -0.205641 |
| 3 2 | 1 1 | 23 | | 0.666060 |
| 3 2 | 2 1 | 24 | | -0.205641 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024119 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0901803316
Total MP2 energy: -460.3168583741
Total CC2 energy: -460.3177265109
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4029566 | 10.96501 | 88438.756 | 96.94 |
| ^1A1 | 2 | 0.5050008 | 13.74177 | 110834.873 | 97.17 |
| ^1A1 | 3 | 0.5431693 | 14.78039 | 119211.873 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2804361 | 7.63105 | 61548.612 | 99.43 |
| ^3A1 | 2 | 0.4709325 | 12.81473 | 103357.740 | 99.23 |
| ^3A1 | 3 | 0.4909779 | 13.36019 | 107757.190 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2375638 | 6.46444 | 52139.231 | 96.05 |
| ^1B1 | 2 | 0.4268638 | 11.61556 | 93685.778 | 96.10 |
| ^1B1 | 3 | 0.4703210 | 12.79809 | 103223.535 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2161488 | 5.88171 | 47439.187 | 98.98 |
| ^3B1 | 2 | 0.4088292 | 11.12481 | 89727.627 | 98.90 |
| ^3B1 | 3 | 0.4612071 | 12.55008 | 101223.247 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2375638 | 6.46444 | 52139.231 | 96.05 |
| ^1B2 | 2 | 0.4268638 | 11.61556 | 93685.778 | 96.10 |
| ^1B2 | 3 | 0.4703210 | 12.79809 | 103223.535 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2161488 | 5.88171 | 47439.187 | 98.98 |
| ^3B2 | 2 | 0.4088292 | 11.12481 | 89727.627 | 98.90 |
| ^3B2 | 3 | 0.4612071 | 12.55008 | 101223.247 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5050007 | 13.74177 | 110834.851 | 96.67 |
| ^1A2 | 2 | 0.5075273 | 13.81052 | 111389.359 | 96.82 |
| ^1A2 | 3 | 0.5500866 | 14.96862 | 120730.045 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4909773 | 13.36017 | 107757.064 | 99.07 |
| ^3A2 | 2 | 0.5088977 | 13.84781 | 111690.131 | 98.94 |
| ^3A2 | 3 | 0.5278994 | 14.36487 | 115860.533 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9147698877
2 ^1A1 -459.8127256673
3 ^1A1 -459.7745572473
1 ^3A1 -460.0372903975
2 ^3A1 -459.8467939904
3 ^3A1 -459.8267486228
1 ^1B1 -460.0801626933
2 ^1B1 -459.8908626961
3 ^1B1 -459.8474054749
1 ^3B1 -460.1015776701
2 ^3B1 -459.9088973586
3 ^3B1 -459.8565194583
1 ^1B2 -460.0801626933
2 ^1B2 -459.8908626961
3 ^1B2 -459.8474054749
1 ^3B2 -460.1015776701
2 ^3B2 -459.9088973587
3 ^3B2 -459.8565194583
1 ^1A2 -459.8127257657
2 ^1A2 -459.8101992443
3 ^1A2 -459.7676399438
1 ^3A2 -459.8267491980
2 ^3A2 -459.8088288261
3 ^3A2 -459.7898270746
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.3177265109
Total CCSD energy: -460.3361126957
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4002549 | 10.89149 | 87845.799 | 95.27 |
| ^1A1 | 2 | 0.5016617 | 13.65091 | 110102.005 | 96.09 |
| ^1A1 | 3 | 0.5409661 | 14.72044 | 118728.342 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2783509 | 7.57431 | 61090.958 | 99.22 |
| ^3A1 | 2 | 0.4688962 | 12.75931 | 102910.822 | 99.02 |
| ^3A1 | 3 | 0.4884304 | 13.29087 | 107198.071 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2324181 | 6.32442 | 51009.886 | 93.47 |
| ^1B1 | 2 | 0.4249607 | 11.56377 | 93268.091 | 94.97 |
| ^1B1 | 3 | 0.4690901 | 12.76459 | 102953.381 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2130500 | 5.79739 | 46759.078 | 98.48 |
| ^3B1 | 2 | 0.4071807 | 11.07995 | 89365.829 | 98.69 |
| ^3B1 | 3 | 0.4604557 | 12.52964 | 101058.345 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2324181 | 6.32442 | 51009.886 | 93.47 |
| ^1B2 | 2 | 0.4249607 | 11.56377 | 93268.091 | 94.97 |
| ^1B2 | 3 | 0.4690901 | 12.76459 | 102953.381 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2130500 | 5.79739 | 46759.078 | 98.48 |
| ^3B2 | 2 | 0.4071807 | 11.07995 | 89365.829 | 98.69 |
| ^3B2 | 3 | 0.4604557 | 12.52964 | 101058.345 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5016615 | 13.65090 | 110101.963 | 95.50 |
| ^1A2 | 2 | 0.5039759 | 13.71388 | 110609.931 | 95.68 |
| ^1A2 | 3 | 0.5448321 | 14.82564 | 119576.830 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4884303 | 13.29086 | 107198.058 | 98.85 |
| ^3A2 | 2 | 0.5049882 | 13.74143 | 110832.097 | 98.65 |
| ^3A2 | 3 | 0.5242500 | 14.26557 | 115059.577 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9358577813
2 ^1A1 -459.8344510430
3 ^1A1 -459.7951465599
1 ^3A1 -460.0577618088
2 ^3A1 -459.8672164833
3 ^3A1 -459.8476823391
1 ^1B1 -460.1036945530
2 ^1B1 -459.9111520014
3 ^1B1 -459.8670225700
1 ^3B1 -460.1230626578
2 ^3B1 -459.9289320134
3 ^3B1 -459.8756569917
1 ^1B2 -460.1036945530
2 ^1B2 -459.9111520014
3 ^1B2 -459.8670225700
1 ^3B2 -460.1230626578
2 ^3B2 -459.9289320134
3 ^3B2 -459.8756569917
1 ^1A2 -459.8344512372
2 ^1A2 -459.8321367619
3 ^1A2 -459.7912805639
1 ^3A2 -459.8476824025
2 ^3A2 -459.8311245008
3 ^3A2 -459.8118626819
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.3361126957
Total CC3 energy: -460.3466335438
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3974118 | 10.81413 | 87221.806 | 94.39 |
| ^1A1 | 2 | 0.4998770 | 13.60234 | 109710.311 | 95.24 |
| ^1A1 | 3 | 0.5384103 | 14.65089 | 118167.393 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2789843 | 7.59155 | 61229.974 | 99.09 |
| ^3A1 | 2 | 0.4681867 | 12.74001 | 102755.105 | 98.80 |
| ^3A1 | 3 | 0.4871427 | 13.25583 | 106915.463 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2283487 | 6.21368 | 50116.736 | 92.00 |
| ^1B1 | 2 | 0.4224417 | 11.49522 | 92715.226 | 93.73 |
| ^1B1 | 3 | 0.4667818 | 12.70178 | 102446.758 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2104096 | 5.72554 | 46179.560 | 98.14 |
| ^3B1 | 2 | 0.4055763 | 11.03629 | 89013.713 | 98.33 |
| ^3B1 | 3 | 0.4584724 | 12.47567 | 100623.065 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2283487 | 6.21368 | 50116.736 | 92.00 |
| ^1B2 | 2 | 0.4224417 | 11.49522 | 92715.226 | 93.73 |
| ^1B2 | 3 | 0.4667818 | 12.70178 | 102446.758 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2104096 | 5.72554 | 46179.560 | 98.14 |
| ^3B2 | 2 | 0.4055763 | 11.03629 | 89013.713 | 98.33 |
| ^3B2 | 3 | 0.4584724 | 12.47567 | 100623.065 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4998736 | 13.60225 | 109709.576 | 94.51 |
| ^1A2 | 2 | 0.5021779 | 13.66496 | 110215.314 | 94.70 |
| ^1A2 | 3 | 0.5434308 | 14.78751 | 119269.282 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4871465 | 13.25593 | 106916.294 | 98.57 |
| ^3A2 | 2 | 0.5034972 | 13.70086 | 110504.861 | 98.31 |
| ^3A2 | 3 | 0.5234343 | 14.24337 | 114880.542 | 98.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9492217493
2 ^1A1 -459.8467565831
3 ^1A1 -459.8082232802
1 ^3A1 -460.0676492512
2 ^3A1 -459.8784468331
3 ^3A1 -459.8594908473
1 ^1B1 -460.1182848920
2 ^1B1 -459.9241918857
3 ^1B1 -459.8798517651
1 ^3B1 -460.1362239864
2 ^3B1 -459.9410572204
3 ^3B1 -459.8881611197
1 ^1B2 -460.1182848920
2 ^1B2 -459.9241918857
3 ^1B2 -459.8798517651
1 ^3B2 -460.1362239864
2 ^3B2 -459.9410572204
3 ^3B2 -459.8881611197
1 ^1A2 -459.8467599287
2 ^1A2 -459.8444556200
3 ^1A2 -459.8032027044
1 ^3A2 -459.8594870594
2 ^3A2 -459.8431363471
3 ^3A2 -459.8231992775
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11933.540 3006.110
Date and time (Linux) : Wed Jan 22 19:34:29 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 18 minutes 59 seconds
Total wall time used in DALTON: 50 minutes 8 seconds
Date and time (Linux) : Wed Jan 22 19:34:29 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink