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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:47:59 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.47272542 1.20154810 4.00793303
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.01 seconds
Total CPU time used in HERMIT: 1.05 seconds
Total wall time used in HERMIT: 0.18 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: 6 2 2 0
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
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:00 2019
Host name : nazare064.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 12
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.595903439 2.02D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.962799
@ MULPOP Li 0.79; F -0.79;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.744170554 7.15D-01 -1.48D-01 4 1 1 0
Virial theorem: -V/T = 1.996506
@ MULPOP Li 0.30; F -0.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.766021540 2.04D-01 -2.19D-02 4 1 1 0
Virial theorem: -V/T = 1.984799
@ MULPOP Li 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.769650943 4.71D-02 -3.63D-03 4 1 1 0
Virial theorem: -V/T = 1.987633
@ MULPOP Li 0.29; F -0.29;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.770121964 1.24D-02 -4.71D-04 4 1 1 0
Virial theorem: -V/T = 1.987458
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 6 -106.770162942 2.51D-03 -4.10D-05 4 1 1 0
Virial theorem: -V/T = 1.987485
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 7 -106.770164345 4.21D-04 -1.40D-06 4 1 1 0
Virial theorem: -V/T = 1.987498
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 8 -106.770164371 6.75D-05 -2.55D-08 4 1 1 0
Virial theorem: -V/T = 1.987496
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 9 -106.770164371 1.27D-05 -7.75D-10 4 1 1 0
Virial theorem: -V/T = 1.987497
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 10 -106.770164371 1.95D-06 -2.46D-11 4 1 1 0
Virial theorem: -V/T = 1.987497
@ MULPOP Li 0.29; F -0.29;
-----------------------------------------------------------------------------
@ 11 -106.770164371 3.68D-07 -5.54D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.770164371411 3.68D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.13172419 -2.42725939 -1.40911627 -0.52554545 0.01178103
0.05951970 0.11845715 0.19479422 0.23958563 0.30003213
0.39634302 0.58157049 0.74955605 0.75382739 0.76982747
1.00275141 1.15784291 1.34823031 1.63137085 2.33626992
2.58540901 3.32978259 3.95287802 5.01079488
2 B1 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069
0.74223550 0.77886220 0.90526594 1.05809985 1.43463418
2.85890448 4.46212470 7.46433583 7.49070804 9.21526355
9.53330142
3 B2 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069
0.74223550 0.77886220 0.90526594 1.05809985 1.43463418
2.85890448 4.46212470 7.46433583 7.49070804 9.21526355
9.53330142
4 A2 0.23958563 0.75382739 0.76982747 2.58540901 7.46264208
9.12875969
E(LUMO) : 0.01178103 au (symmetry 1)
- E(HOMO) : -0.52554545 au (symmetry 1)
------------------------------------------
gap : 0.53732648 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.584 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.770164371411
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.270164371411
@ Final gradient norm: 0.000000368446
Date and time (Linux) : Wed Oct 9 16:48:00 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0001 0.9658 0.1697 -0.0448 0.0315 -0.0119 -0.0514
2 Li :s 0.0000 0.0828 -0.6493 1.0550 -0.2171 0.1290 -0.8916
3 Li :s 0.0043 -0.0439 0.1440 -0.2995 0.4826 -0.2014 -0.7077
4 Li :s 0.0004 -0.0417 0.3200 -0.5210 -1.2646 0.8874 2.7698
5 Li :pz 0.0055 -0.0198 -0.6132 1.5484 0.0715 0.4732 0.9218
6 Li :pz -0.0031 0.0080 0.3203 -0.8658 0.0017 -0.9950 0.4119
7 Li :pz -0.0020 0.0083 0.2349 -0.5884 0.4773 1.0709 -0.8780
8 Li :dxx -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121
9 Li :dyy -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121
10 Li :dzz 0.0000 0.0039 -0.0162 0.0618 -0.0247 0.0334 0.0680
11 Li :dxx -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285
12 Li :dyy -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285
13 Li :dzz -0.0004 -0.0009 0.0293 -0.0782 0.0724 -0.1629 -0.4784
14 Li :fxxz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273
15 Li :fyyz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273
16 Li :fzzz 0.0001 0.0022 0.0001 -0.0031 0.0047 0.0249 -0.0351
17 F :s 0.9944 -0.0031 0.0047 0.0093 -0.0010 0.0060 0.0094
18 F :s -0.0183 0.1665 -0.9496 0.0230 0.0239 -0.0311 0.0331
19 F :s 0.0074 -0.0019 -0.0146 0.0318 -0.0044 -0.0011 0.0050
20 F :s -0.0032 -0.0366 0.1762 -0.4854 0.0742 -0.1517 -0.2551
21 F :pz -0.0004 -0.0990 0.0150 -0.9727 0.0229 -0.0407 0.0023
22 F :pz 0.0001 0.0062 0.0287 -0.0147 0.0015 -0.0179 0.0023
23 F :pz 0.0009 0.0191 -0.0189 0.0285 -0.0176 0.0571 0.1614
27 F :dxx 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077
28 F :dyy 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077
29 F :dzz 0.0029 0.0068 -0.0213 0.0370 -0.0009 -0.0028 0.0005
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0844 -0.0000 0.0292 -0.1300 0.1915 0.0067 0.0000
2 Li :s -0.7367 -0.0000 -0.0758 0.4082 0.6644 0.1733 0.0000
3 Li :s -0.5291 -0.0000 0.5618 0.6028 -0.6504 -1.1130 -0.0000
4 Li :s 1.4684 0.0000 0.6516 1.7144 -1.1679 -0.2812 -0.0000
5 Li :pz 0.7650 -0.0000 1.8654 -0.2145 -1.6743 -0.0618 -0.0000
6 Li :pz -1.9064 0.0000 -2.5205 1.0378 2.3595 0.4676 0.0000
7 Li :pz 0.4439 0.0000 -0.1317 -0.2297 0.1912 -0.1070 0.0000
8 Li :dxx 0.1018 -0.1300 -0.1861 0.0668 -0.3978 0.2176 0.6242
9 Li :dyy 0.1018 0.1300 -0.1861 0.0668 -0.3978 0.2176 -0.6242
10 Li :dzz 0.0256 0.0000 0.1296 0.2910 0.0618 -0.0099 -0.0000
11 Li :dxx -0.4039 0.5869 0.0545 -0.7200 0.5219 0.0339 -0.3946
12 Li :dyy -0.4039 -0.5869 0.0545 -0.7200 0.5219 0.0339 0.3946
13 Li :dzz 0.2204 0.0000 -0.9109 -0.8891 0.0199 0.4384 0.0000
14 Li :fxxz 0.0892 -0.0195 0.0407 -0.1191 -0.2694 -0.4742 -0.2582
15 Li :fyyz 0.0892 0.0195 0.0407 -0.1191 -0.2694 -0.4742 0.2582
16 Li :fzzz 0.0949 0.0000 0.0670 -0.1352 -0.2956 0.2750 -0.0000
17 F :s 0.0099 -0.0000 0.0336 0.0208 -0.0102 -0.0092 -0.0000
18 F :s 0.1362 -0.0000 0.2571 0.1123 0.1938 0.0289 -0.0000
19 F :s 0.0584 0.0000 -0.0920 0.0140 -0.1409 -0.0900 -0.0000
20 F :s -0.3530 0.0000 0.1195 -0.5861 1.3115 0.1160 0.0000
21 F :pz 0.0055 0.0000 0.2155 -0.0015 -0.1598 -0.0910 -0.0000
22 F :pz -0.0677 -0.0000 -0.0856 -0.0128 0.1080 0.0599 -0.0000
23 F :pz -0.0226 -0.0000 0.4084 0.3742 0.0866 -0.6731 -0.0000
24 F :dxx 0.0043 -0.0002 -0.0123 -0.0011 -0.0127 -0.0074 -0.0001
25 F :dyy 0.0043 0.0002 -0.0123 -0.0011 -0.0127 -0.0074 0.0001
27 F :dxx 0.0424 0.0084 -0.0580 0.0220 -0.1169 -0.0828 0.0093
28 F :dyy 0.0424 -0.0084 -0.0580 0.0220 -0.1169 -0.0828 -0.0093
29 F :dzz 0.0514 0.0000 -0.0831 -0.0026 -0.1040 -0.0501 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 -0.0000
2 Li :px 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 0.0000
3 Li :px 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 0.0000
4 Li :dxz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 -0.0000
5 Li :dxz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 0.0000
6 Li :fxxx 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041
7 Li :fxyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124
8 Li :fxzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 -0.0000
9 F :px -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 0.0000
10 F :px -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 -0.0000
11 F :px -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 0.0000
13 F :dxz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 0.0000
16 F :fxzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :px 0.5223 -8.1480 -6.8301 -7.3807
2 Li :px 1.0701 3.6198 3.9981 3.8384
3 Li :px -0.5779 3.3155 2.5205 2.8426
4 Li :dxz -1.7818 -1.7153 -2.0127 -1.4903
5 Li :dxz 0.4948 0.3916 -0.2158 0.2080
6 Li :fxxx -0.2411 0.3723 0.0086 0.1500
7 Li :fxyy -0.2411 0.3723 0.0086 0.1500
8 Li :fxzz -0.8829 -0.3761 -0.9406 -0.3166
9 F :px 0.2338 0.3578 -0.0938 -0.3522
10 F :px -0.0046 0.2106 -1.6872 0.1355
11 F :px 1.4023 1.4505 4.5101 2.2896
12 F :dxz 0.0023 0.0195 0.0136 0.0020
13 F :dxz -0.0578 -0.0137 0.0835 -1.1743
14 F :fxxx -0.0020 -0.0160 0.1077 -0.0201
15 F :fxyy -0.0020 -0.0160 0.1077 -0.0201
16 F :fxzz -0.0003 -0.0150 0.1077 -0.0131
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 0.0000
2 Li :py 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 -0.0000
3 Li :py 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 -0.0000
4 Li :dyz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 0.0000
5 Li :dyz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 -0.0000
6 Li :fxxy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124
7 Li :fyyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041
8 Li :fyzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 0.0000
9 F :py -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 -0.0000
10 F :py -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 0.0000
11 F :py -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 -0.0000
13 F :dyz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 -0.0000
16 F :fyzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 0.0000
Orbital 8 9 10 11
1 Li :py 0.5223 -8.1480 -6.8301 -7.3807
2 Li :py 1.0701 3.6198 3.9981 3.8384
3 Li :py -0.5779 3.3155 2.5205 2.8426
4 Li :dyz -1.7818 -1.7153 -2.0127 -1.4903
5 Li :dyz 0.4948 0.3916 -0.2158 0.2080
6 Li :fxxy -0.2411 0.3723 0.0086 0.1500
7 Li :fyyy -0.2411 0.3723 0.0086 0.1500
8 Li :fyzz -0.8829 -0.3761 -0.9406 -0.3166
9 F :py 0.2338 0.3578 -0.0938 -0.3522
10 F :py -0.0046 0.2106 -1.6872 0.1355
11 F :py 1.4023 1.4505 4.5101 2.2896
12 F :dyz 0.0023 0.0195 0.0136 0.0020
13 F :dyz -0.0578 -0.0137 0.0835 -1.1743
14 F :fxxy -0.0020 -0.0160 0.1077 -0.0201
15 F :fyyy -0.0020 -0.0160 0.1077 -0.0201
16 F :fyzz -0.0003 -0.0150 0.1077 -0.0131
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2599 -1.2483 0.7382 -0.3538 0.0669 0.1320
2 Li :dxy 1.1739 0.7892 -0.4253 0.1370 -0.0420 -0.0493
3 Li :fxyz -0.0390 0.5163 0.8612 -0.3125 0.0121 0.1197
4 F :dxy -0.0005 0.0003 0.0176 -0.0071 -0.0292 1.1730
5 F :dxy 0.0169 -0.0186 -0.0108 1.0838 0.0060 -0.6515
6 F :fxyz -0.0012 0.0014 0.0005 -0.0056 1.0007 0.0313
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:00 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.0788060051999651
Iter. 1: Coupled cluster CC2 energy : -107.0786742745393241
Iter. 2: Coupled cluster CC2 energy : -107.0814800446989494
Iter. 3: Coupled cluster CC2 energy : -107.0823016809115273
Iter. 4: Coupled cluster CC2 energy : -107.0821899139536839
Iter. 5: Coupled cluster CC2 energy : -107.0821788162927106
Iter. 6: Coupled cluster CC2 energy : -107.0822104792513585
Iter. 7: Coupled cluster CC2 energy : -107.0822129977884742
Iter. 8: Coupled cluster CC2 energy : -107.0822104016778411
Iter. 9: Coupled cluster CC2 energy : -107.0822105796666222
Iter. 10: Coupled cluster CC2 energy : -107.0822105812613785
CC2 energy converged to within 0.10D-07 is -107.082210581261
Final 2-norm of the CC vector function: 1.27130725D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total MP2 energy: -107.0788060052
Total CC2 energy: -107.0822105813
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2312614658 6.2929445982
2 0.3126871520 8.5086502305
3 0.3605162999 9.8101475508
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.850949115483800
@@ 1 2 -106.769523429264524
@@ 1 3 -106.721694281352200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8473 %
Double Excitation Contribution : 7.1527 %
||T1||/||T2|| : 3.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.826798 |
| 1 1 | 2 4 | 86 | | -0.289012 |
| 1 1 | 3 4 | 87 | | 0.331851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.070712 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.058828 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.063711 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.058828 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.063711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8135 %
Double Excitation Contribution : 7.1865 %
||T1||/||T2|| : 3.5937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.228719 |
| 1 1 | 2 4 | 86 | | 0.846112 |
| 1 1 | 3 4 | 87 | | 0.287558 |
| 1 1 | 4 4 | 88 | | -0.204341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.084469 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056470 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059382 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.058372 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056472 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059380 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192680
Printed all double excitations greater than 0.053615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3807 %
Double Excitation Contribution : 7.6193 %
||T1||/||T2|| : 3.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.425318 |
| 1 1 | 3 4 | 87 | | -0.819181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.073175 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058688 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.062978 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058688 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.062978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055206
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301893497 6.2637708344
2 0.3099521767 8.4342277661
3 0.3584007337 9.7525800668
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.852021231609825
@@ 1 2 -106.772258404589962
@@ 1 3 -106.723809847524819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2845 %
Double Excitation Contribution (+/-): 0.9627 % / 1.7528 %
||T1||/||T2|| : 5.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.839055 |
| 1 1 | 2 4 | 86 | | -0.308751 |
| 1 1 | 3 4 | 87 | | 0.336278 |
| 1 1 | 4 4 | 88 | | 0.205604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.034838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2107 %
Double Excitation Contribution (+/-): 1.0021 % / 1.7873 %
||T1||/||T2|| : 5.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.248726 |
| 1 1 | 2 4 | 86 | | 0.848604 |
| 1 1 | 3 4 | 87 | | 0.302168 |
| 1 1 | 4 4 | 88 | | -0.212367 |
| 1 1 | 6 4 | 90 | | -0.213208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4750 %
Double Excitation Contribution (+/-): 0.9459 % / 1.5791 %
||T1||/||T2|| : 6.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.282352 |
| 1 1 | 3 4 | 87 | | -0.500960 |
| 2 2 | 1 1 | 113 | | 0.465079 |
| 2 2 | 2 1 | 114 | | -0.261906 |
| 3 3 | 1 1 | 128 | | 0.465210 |
| 3 3 | 2 1 | 129 | | -0.262039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | -0.008082 |
| 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | -0.007565 |
| 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | -0.007087 |
| 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.006755 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.008539 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.009664 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.014755 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.008895 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.008444 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.021755 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009108 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.015154 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.008403 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.009140 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.008919 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.008482 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.006909 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.011150 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013311 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.008109 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010239 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010921 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.010918 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010232 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.006493 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.006935 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.007792 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.006997 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007887 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.009859 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007237 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.006875 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.012685 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.014442 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.019877 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.015398 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.016034 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.016553 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.019723 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | 0.008281 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.009077 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.012701 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.013705 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.011735 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.012594 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016089 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017259 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007378 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007379 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007404 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.006922 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009938 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010434 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006464 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006940 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007108 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007885 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.006910 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.011148 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013313 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.008107 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010238 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010922 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.010917 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010232 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.006493 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.006935 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.007792 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.006997 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007887 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.009860 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007239 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.006874 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.012686 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.014441 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.019879 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.015398 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.016034 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.016553 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.019722 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | 0.008281 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.009077 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.012701 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.013705 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.011735 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.012594 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016094 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.017265 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007383 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007384 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007404 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.006923 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009942 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010438 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006466 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006942 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007110 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007887 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013276 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016407 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017842 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008814 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.013169 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.013078 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008398 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007561 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006628 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.016465 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.018064 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011485 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014678 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014228 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.015141 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015379 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007270 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007930 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010072 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011405 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010289 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.011481 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.018069 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011496 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014002 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.007246 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008967 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007189 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006524 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014683 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014233 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.007251 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015144 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.015380 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008973 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007193 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007272 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007933 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010075 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011409 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006528 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010293 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.011484 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013282 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016414 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.017845 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008816 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013174 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.013082 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008406 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007565 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.006632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006356
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2953592692 8.0371345529
2 0.3039373790 8.2705567948
3 0.3761792447 10.2363579593
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.786851312108027
@@ 2 2 -106.778273202294940
@@ 2 3 -106.706031336561921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2812 %
Double Excitation Contribution : 6.7188 %
||T1||/||T2|| : 3.7261
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 | 61 | | 0.825526 |
| 1 2 | 2 1 | 62 | | -0.301490 |
| 1 2 | 3 1 | 63 | | 0.318202 |
| 1 2 | 4 1 | 64 | | 0.201561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.058264 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057032 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.060662 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068974 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.058070 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193164
Printed all double excitations greater than 0.051841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7869 %
Double Excitation Contribution : 7.2131 %
||T1||/||T2|| : 3.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.861620 |
| 2 1 | 2 4 | 47 | | -0.393232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063111 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.060032 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064109 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060988 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058946 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063297 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.078263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3353 %
Double Excitation Contribution : 6.6647 %
||T1||/||T2|| : 3.7423
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 | 61 | | 0.248334 |
| 1 2 | 2 1 | 62 | | 0.838290 |
| 1 2 | 3 1 | 63 | | 0.291512 |
| 1 2 | 4 1 | 64 | | -0.208072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.067019 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062299 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.067726 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.063113 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053949 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.057107 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.054248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2937250835 7.9926660981
2 0.3028435516 8.2407922389
3 0.3742228217 10.1831209815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.788485497804132
@@ 2 2 -106.779367029631231
@@ 2 3 -106.707987759559330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6641 %
Double Excitation Contribution (+/-): 0.7268 % / 1.6090 %
||T1||/||T2|| : 6.4661
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 | 61 | | 0.832618 |
| 1 2 | 2 1 | 62 | | -0.322675 |
| 1 2 | 3 1 | 63 | | 0.320040 |
| 1 2 | 4 1 | 64 | | 0.224376 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.030644 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.033611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2223 %
Double Excitation Contribution (+/-): 0.9553 % / 1.8224 %
||T1||/||T2|| : 5.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.872970 |
| 2 1 | 2 4 | 47 | | -0.412541 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5276 %
Double Excitation Contribution (+/-): 0.7924 % / 1.6801 %
||T1||/||T2|| : 6.2806
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 | 61 | | 0.283241 |
| 1 2 | 2 1 | 62 | | 0.839827 |
| 1 2 | 3 1 | 63 | | 0.296325 |
| 1 2 | 4 1 | 64 | | -0.230201 |
| 1 2 | 6 1 | 66 | | -0.201294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.033035 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.031490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2953592692 8.0371345529
2 0.3039373790 8.2705567948
3 0.3761792447 10.2363579593
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.786851312108070
@@ 3 2 -106.778273202294940
@@ 3 3 -106.706031336561949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2812 %
Double Excitation Contribution : 6.7188 %
||T1||/||T2|| : 3.7261
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 | 67 | | 0.825526 |
| 1 3 | 2 1 | 68 | | -0.301490 |
| 1 3 | 3 1 | 69 | | 0.318202 |
| 1 3 | 4 1 | 70 | | 0.201561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068974 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.058070 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071483 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.058264 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057032 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.060662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193164
Printed all double excitations greater than 0.051841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7869 %
Double Excitation Contribution : 7.2131 %
||T1||/||T2|| : 3.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.861620 |
| 3 1 | 2 4 | 47 | | -0.393232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060988 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058946 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063297 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063111 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.060032 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064109 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.078263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3353 %
Double Excitation Contribution : 6.6647 %
||T1||/||T2|| : 3.7423
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 | 67 | | 0.248334 |
| 1 3 | 2 1 | 68 | | 0.838290 |
| 1 3 | 3 1 | 69 | | 0.291512 |
| 1 3 | 4 1 | 70 | | -0.208072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.067019 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053949 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.057107 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.054248 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062299 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.067726 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.063113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2937250835 7.9926660981
2 0.3028435516 8.2407922389
3 0.3742228217 10.1831209815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.788485497804160
@@ 3 2 -106.779367029631217
@@ 3 3 -106.707987759559373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6641 %
Double Excitation Contribution (+/-): 0.7268 % / 1.6090 %
||T1||/||T2|| : 6.4661
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 | 67 | | 0.832618 |
| 1 3 | 2 1 | 68 | | -0.322675 |
| 1 3 | 3 1 | 69 | | 0.320040 |
| 1 3 | 4 1 | 70 | | 0.224376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.030644 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.033611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2223 %
Double Excitation Contribution (+/-): 0.9553 % / 1.8224 %
||T1||/||T2|| : 5.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.872970 |
| 3 1 | 2 4 | 47 | | -0.412541 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5276 %
Double Excitation Contribution (+/-): 0.7924 % / 1.6801 %
||T1||/||T2|| : 6.2806
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 | 67 | | 0.283241 |
| 1 3 | 2 1 | 68 | | 0.839827 |
| 1 3 | 3 1 | 69 | | 0.296325 |
| 1 3 | 4 1 | 70 | | -0.230201 |
| 1 3 | 6 1 | 72 | | -0.201294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.033035 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.031490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031448
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3661027678 9.9621630761
2 0.3673673421 9.9965738923
3 0.4450767163 12.1111535307
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.716107813420052
@@ 4 2 -106.714843239153481
@@ 4 3 -106.637133864942214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2791 %
Double Excitation Contribution : 6.7209 %
||T1||/||T2|| : 3.7254
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 | 40 | | 0.609697 |
| 2 3 | 2 1 | 41 | | -0.285203 |
| 3 2 | 1 1 | 25 | | 0.609721 |
| 3 2 | 2 1 | 26 | | -0.285213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012366 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012365 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013706 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013408 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013407 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013705 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010946 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012644 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015863 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.018276 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013526 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029295 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.048551 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.046336 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048874 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022690 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033863 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.033845 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.016702 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.013022 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.020035 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.015309 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.020434 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013385 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011646 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015995 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020572 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.046400 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019190 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.027681 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.018417 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.020784 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016452 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.015034 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022689 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033861 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.033845 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013022 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.020033 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.015308 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.020433 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013384 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011646 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015994 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020572 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026352 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043143 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.041074 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042801 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021030 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029484 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029812 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012206 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010945 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012644 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026352 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043141 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041072 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042799 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014031 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.021647 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.017494 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022329 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015260 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013466 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.046402 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.019191 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027683 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.018418 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.020784 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016452 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.015034 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014031 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.021650 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.017495 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022329 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.015261 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013467 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015863 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.018275 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013525 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021029 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029483 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029811 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029294 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048549 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046333 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048871 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016700 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.193162
Printed all double excitations greater than 0.010370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4588 %
Double Excitation Contribution : 6.5412 %
||T1||/||T2|| : 3.7799
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 | 40 | | 0.612014 |
| 2 3 | 2 1 | 41 | | -0.282204 |
| 3 2 | 1 1 | 25 | | -0.611961 |
| 3 2 | 2 1 | 26 | | 0.282181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012418 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012419 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013764 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013764 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013765 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013765 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010988 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012698 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015927 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018350 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013579 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.025992 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047372 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046178 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048807 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022769 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033962 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.033970 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016493 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012211 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.018885 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.015031 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019968 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013609 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.011698 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.016083 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020686 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.046634 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019278 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.027800 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.018501 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.020875 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016521 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.015093 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022770 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033965 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.033974 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012211 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018887 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.015033 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019969 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013610 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011699 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.016082 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020684 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.025992 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042931 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.041129 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043003 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.021176 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029783 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.030055 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012069 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010989 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012699 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.025995 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042935 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041132 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043006 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018887 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.016593 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021575 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015019 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013266 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.046629 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.019277 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027798 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.018499 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020873 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016519 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015092 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.018884 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016591 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021575 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015018 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013265 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015929 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.018351 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013580 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021178 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029786 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030057 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025995 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047377 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046182 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048810 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016495 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193348
Printed all double excitations greater than 0.010230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0068 %
Double Excitation Contribution : 6.9932 %
||T1||/||T2|| : 3.6469
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 | 41 | | -0.296026 |
| 3 2 | 2 1 | 26 | | -0.296087 |
| 4 1 | 1 4 | 19 | | 0.832106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.057195 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.054483 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.061015 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.057195 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.070278 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.054483 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.061015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192880
Printed all double excitations greater than 0.052889
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639753881 9.9042741294
2 0.3670718544 9.9885332623
3 0.4437636872 12.0754241903
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.718235193131406
@@ 4 2 -106.715138726879417
@@ 4 3 -106.638446894082108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6531 %
Double Excitation Contribution (+/-): 0.7193 % / 1.6276 %
||T1||/||T2|| : 6.4506
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 | 40 | | 0.613006 |
| 2 3 | 2 1 | 41 | | -0.305767 |
| 3 2 | 1 1 | 25 | | 0.612977 |
| 3 2 | 2 1 | 26 | | -0.305752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006209 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006209 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006725 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006880 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006880 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006725 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006337 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007707 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007952 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.006411 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009162 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006447 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006784 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012690 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023370 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022920 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024345 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011382 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017047 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017013 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008244 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008911 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008765 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007730 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008402 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010409 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007379 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007273 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006321 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006299 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007114 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008006 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009333 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010289 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021466 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023218 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009158 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009613 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013282 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.013875 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008662 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009218 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009359 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010413 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008085 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008250 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007086 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007541 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011383 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017048 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017014 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014813 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008766 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007731 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010410 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007273 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006299 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007114 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008005 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009332 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010288 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011217 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014812 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020662 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017969 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020282 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019221 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021303 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010145 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010551 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.014063 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014847 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014230 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014985 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006225 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006492 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006337 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011218 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020663 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020283 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021304 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009644 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008906 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011433 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008277 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007279 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021465 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023217 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009157 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009612 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013281 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013874 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008662 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.009217 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009358 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010413 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008085 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008250 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007086 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007541 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009644 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008905 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011432 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008276 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007279 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007707 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007952 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.006411 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009162 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006447 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006784 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010552 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014849 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014986 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012692 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023372 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022920 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024346 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008244 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008911 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006226 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006493 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017970 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010146 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014065 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007379 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019221 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008402 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014231 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.006128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5364 %
Double Excitation Contribution (+/-): 0.7506 % / 1.7130 %
||T1||/||T2|| : 6.2922
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 | 40 | | 0.624300 |
| 2 3 | 2 1 | 41 | | -0.289777 |
| 3 2 | 1 1 | 25 | | -0.624233 |
| 3 2 | 2 1 | 26 | | 0.289746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006333 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006334 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006865 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006865 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006866 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006866 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006474 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007869 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008122 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.006546 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009357 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006578 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006925 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.014758 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024662 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023666 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025038 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011647 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017430 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.017391 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007826 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008468 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008874 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007406 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008523 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010112 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007307 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006755 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007290 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008200 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009567 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010545 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021980 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023774 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009369 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009830 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013567 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.014176 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008863 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009432 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009568 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010644 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008257 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008424 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007230 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007697 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011649 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017432 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017392 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015635 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008874 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007407 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010113 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006756 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007288 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.008197 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009565 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010543 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011742 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015634 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021379 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018782 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020846 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019981 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021774 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010569 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010758 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.014481 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015074 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014603 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015255 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006475 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011744 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021380 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020847 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021777 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006768 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010507 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008830 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011205 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007937 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006933 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021978 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023772 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009367 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009828 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013565 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014174 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008862 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009431 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009567 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010643 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008256 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008424 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007229 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007696 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006768 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010506 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008828 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011203 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007936 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.006932 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007869 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008122 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.006547 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009358 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006578 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006925 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010759 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015076 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015256 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014760 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024663 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023668 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025041 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007827 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008469 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018783 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010571 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014483 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007308 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019984 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008524 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4799 %
Double Excitation Contribution (+/-): 0.8123 % / 1.7078 %
||T1||/||T2|| : 6.2193
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 | 40 | | 0.291671 |
| 2 3 | 2 1 | 41 | | 0.551680 |
| 3 2 | 1 1 | 25 | | 0.291740 |
| 3 2 | 2 1 | 26 | | 0.551812 |
| 4 1 | 1 4 | 19 | | -0.377062 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 23 2 1 4 | 89 47 | (+) 4413 | 0.011183 |
| 1 2 3 1 | 23 3 1 4 | 89 48 | (+) 4507 | -0.010960 |
| 1 2 3 1 | 23 4 1 4 | 89 49 | (+) 4601 | -0.012395 |
| 1 2 3 1 | 23 7 1 4 | 89 52 | (+) 4883 | -0.006358 |
| 1 2 3 1 | 23 8 1 4 | 89 53 | (+) 4977 | -0.008998 |
| 1 2 3 1 | 23 9 1 4 | 89 54 | (+) 5071 | 0.009031 |
| 3 1 1 2 | 2 1 4 1 | 47 61 | (+) 5687 | 0.011183 |
| 3 1 1 2 | 3 1 4 1 | 48 61 | (+) 5688 | -0.010960 |
| 3 1 1 2 | 4 1 4 1 | 49 61 | (+) 5689 | -0.012395 |
| 3 1 1 2 | 7 1 4 1 | 52 61 | (+) 5692 | -0.006358 |
| 3 1 1 2 | 8 1 4 1 | 53 61 | (+) 5693 | -0.008998 |
| 3 1 1 2 | 9 1 4 1 | 54 61 | (+) 5694 | 0.009031 |
| 4 1 1 1 | 2 22 1 2 | 2 50 | (-) 11484 | 0.006737 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.011043 |
| 4 1 1 1 | 1 22 2 2 | 7 50 | (-) 11489 | -0.006521 |
| 4 1 1 1 | 2 22 2 2 | 8 50 | (-) 11490 | 0.006683 |
| 4 1 1 1 | 3 22 2 2 | 9 50 | (-) 11491 | 0.006520 |
| 4 1 1 1 | 5 22 4 2 | 23 50 | (-) 11505 | -0.007202 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | 0.012922 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007068 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013416 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.012864 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012421 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008413 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.008983 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008027 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006680 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007342 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008011 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008591 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018014 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019107 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007257 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008365 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011070 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017008 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.015957 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016733 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.014716 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019176 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008494 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008557 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.013075 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013512 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012165 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012729 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012005 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013216 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006600 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007029 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008412 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.008980 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.006810 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006956 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007032 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007446 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (+) 14616 | -0.006715 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.006998 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.019576 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011068 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017002 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016729 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019173 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008555 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013509 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012725 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | (-) 11507 | -0.012323 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.013790 |
| 3 1 2 1 | 5 22 1 2 | 29 50 | (-) 11511 | -0.007477 |
| 3 1 2 1 | 6 22 1 2 | 30 50 | (-) 11512 | -0.009933 |
| 3 1 2 1 | 7 22 1 2 | 31 50 | (-) 11513 | 0.009437 |
| 3 1 2 1 | 14 22 1 2 | 38 50 | (-) 11520 | -0.007202 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | 0.012922 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.019579 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011755 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010413 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011460 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011075 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010637 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006405 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007321 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007285 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008001 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.011885 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.012294 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | -0.006772 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.007233 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007854 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008910 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007034 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007448 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (+) 12486 | -0.006716 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.007000 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011755 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011457 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010633 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008025 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012338 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.019172 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019162 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021510 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009346 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015403 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.014523 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.006783 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.015807 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | (-) 11522 | -0.012323 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.013790 |
| 2 1 3 1 | 5 22 1 2 | 44 50 | (-) 11526 | -0.007477 |
| 2 1 3 1 | 6 22 1 2 | 45 50 | (-) 11527 | -0.009933 |
| 2 1 3 1 | 7 22 1 2 | 46 50 | (-) 11528 | 0.009437 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012009 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013220 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006600 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007030 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.006812 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006958 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012341 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.019179 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019167 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021514 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009348 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015407 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.014528 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007320 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.007998 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007067 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013416 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.012860 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012416 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006680 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007342 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008010 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008589 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018009 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019102 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007256 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008364 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.011882 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.012291 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | -0.006770 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.007231 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007852 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008908 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010409 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.015952 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008492 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006405 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.013071 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011070 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.014714 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007283 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.006350
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.0822105812613785
Iter. 1: Coupled cluster CCSD energy : -107.0762741631776009
Iter. 2: Coupled cluster CCSD energy : -107.0792282388393062
Iter. 3: Coupled cluster CCSD energy : -107.0805884752221573
Iter. 4: Coupled cluster CCSD energy : -107.0804967638127323
Iter. 5: Coupled cluster CCSD energy : -107.0804626081787063
Iter. 6: Coupled cluster CCSD energy : -107.0804541437038040
Iter. 7: Coupled cluster CCSD energy : -107.0804465045957414
Iter. 8: Coupled cluster CCSD energy : -107.0804455956797483
Iter. 9: Coupled cluster CCSD energy : -107.0804471943839928
Iter. 10: Coupled cluster CCSD energy : -107.0804472811965553
Iter. 11: Coupled cluster CCSD energy : -107.0804474669877351
Iter. 12: Coupled cluster CCSD energy : -107.0804475400337026
Iter. 13: Coupled cluster CCSD energy : -107.0804475053000573
Iter. 14: Coupled cluster CCSD energy : -107.0804474714012571
Iter. 15: Coupled cluster CCSD energy : -107.0804474714810510
CCSD energy converged to within 0.10D-07 is -107.080447471481
Final 2-norm of the CC vector function: 1.41518685D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0822105813
Total CCSD energy: -107.0804474715
+--------------------------------------------+
! 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: 20710
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 0.2675213214 7.2796254604
2 0.3515601198 9.5664374922
3 0.4046648695 11.0114912399
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.812926150101035
@@ 1 2 -106.728887351702909
@@ 1 3 -106.675782601992097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5031 %
Double Excitation Contribution : 4.4969 %
||T1||/||T2|| : 4.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.811107 |
| 1 1 | 2 4 | 86 | | -0.321132 |
| 1 1 | 3 4 | 87 | | 0.345319 |
| 1 1 | 4 4 | 88 | | 0.228902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.047577 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.044454 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.044454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6091 %
Double Excitation Contribution : 4.3909 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.257626 |
| 1 1 | 2 4 | 86 | | 0.817947 |
| 1 1 | 3 4 | 87 | | 0.337069 |
| 1 1 | 4 4 | 88 | | -0.221409 |
| 1 1 | 6 4 | 90 | | -0.213772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.057099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5889 %
Double Excitation Contribution : 4.4111 %
||T1||/||T2|| : 4.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.463033 |
| 1 1 | 3 4 | 87 | | -0.773782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.046000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042005
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.2640781893 7.1859330717
2 0.3464533893 9.4274762882
3 0.3817269767 10.3873194256
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.816369282135767
@@ 1 2 -106.733994082139276
@@ 1 3 -106.698720494805869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4267 %
Double Excitation Contribution (+/-): 0.4613 % / 1.1120 %
||T1||/||T2|| : 7.9096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.811903 |
| 1 1 | 2 4 | 86 | | -0.343116 |
| 1 1 | 3 4 | 87 | | 0.348856 |
| 1 1 | 4 4 | 88 | | 0.241394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005518 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005395 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.009879 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005167 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.007358 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.005981 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006840 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006378 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.007335 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010301 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.009481 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009617 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007260 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006156 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.022683 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.010594 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.020111 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.012476 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.012501 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.012437 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.012506 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.006897 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008966 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.008169 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005774 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005254 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.005118 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008871 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008898 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005071 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005795 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.006273 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006392 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005565 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008687 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007313 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.009283 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.014393 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018252 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.014504 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.017574 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.018113 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.022614 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009212 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012047 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.015375 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.018931 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.013627 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.016899 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | -0.005425 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | -0.006345 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005194 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007466 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.006019 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.007647 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.006748 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.009151 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005425 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.006026 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007677 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.005881 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.007333 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006076 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.008271 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005283 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006690 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.008464 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.010904 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007569 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009167 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006582 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.005183 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.005200 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006661 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005787 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008687 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007313 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.009283 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.014393 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018252 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.014504 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.017574 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.018113 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.022614 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009212 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012047 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.015375 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.018931 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.013627 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.016899 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | -0.005425 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | -0.006345 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005194 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007466 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.006019 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.007647 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.006748 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.009151 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005425 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.006026 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007677 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.005881 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.007333 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006076 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.008271 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005283 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006690 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.008464 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.010904 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007569 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009167 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006582 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.005183 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.005200 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006661 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.005017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4688 %
Double Excitation Contribution (+/-): 0.4631 % / 1.0682 %
||T1||/||T2|| : 8.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.274567 |
| 1 1 | 2 4 | 86 | | 0.802070 |
| 1 1 | 3 4 | 87 | | 0.358908 |
| 1 1 | 4 4 | 88 | | -0.221149 |
| 1 1 | 6 4 | 90 | | -0.268539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005354 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.009648 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.007704 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.005989 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.006554 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.006198 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.007310 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.009812 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.009523 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008692 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006982 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.008354 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.009422 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007131 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.005248 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.022261 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.009927 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.005390 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019306 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.015721 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.013063 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.011375 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.010930 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006773 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010582 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008889 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006135 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005848 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005356 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.005411 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006039 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005340 |
| 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | -0.005390 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.006249 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.008655 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005499 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006480 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.005723 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.005826 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006801 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.007903 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.005546 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006505 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005673 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007544 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008659 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.014064 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016323 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.015435 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.018744 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.015930 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.019425 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.010716 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013456 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.012910 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.016432 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.015066 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.018040 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.005399 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.006236 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006490 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007724 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.007280 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.007939 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007885 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.009409 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005348 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006503 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.007843 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.006483 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007746 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005795 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.006087 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005479 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.006523 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.008655 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005499 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006480 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.005723 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.005826 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006801 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.007903 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.005546 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006505 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005673 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007544 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008659 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.014064 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016323 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.015435 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.018744 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.015930 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.019425 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.010716 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013456 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.012910 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.016432 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.015066 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.018040 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.005399 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.006236 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006490 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007724 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.007280 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.007939 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007885 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.009409 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005348 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006503 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.007843 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.006483 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007746 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005795 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.006087 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005479 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.006523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.004950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7248 %
Double Excitation Contribution (+/-): 0.4487 % / 0.8265 %
||T1||/||T2|| : 8.7989
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 | 113 | | 0.549751 |
| 2 2 | 2 1 | 114 | | -0.374967 |
| 3 3 | 1 1 | 128 | | 0.549884 |
| 3 3 | 2 1 | 129 | | -0.375058 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.004736 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.005118 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005937 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007090 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.004518 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.005128 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.005556 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011546 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013065 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007256 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007775 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.005111 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.005327 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008382 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009371 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005910 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006296 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005569 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006718 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.005954 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007247 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.005037 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005516 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (+) 6428 | -0.004591 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | 0.005363 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.004737 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.005119 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005939 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007092 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.004519 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.005130 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.005557 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011549 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013068 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007257 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007777 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.005112 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.005328 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008384 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009373 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005911 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006297 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.005571 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006720 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.005956 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007248 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.005038 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005517 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (+) 8228 | -0.004593 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | 0.005364 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009630 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.013447 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016386 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009255 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014708 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014543 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.006401 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009302 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005618 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.010134 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009097 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.010929 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013910 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007704 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.011757 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.010756 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013085 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012762 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006522 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007380 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009452 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011116 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.009392 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.011178 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013911 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007707 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014275 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.008657 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.005053 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011130 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007276 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007118 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007719 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.005738 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.006823 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.011759 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.010760 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008659 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.005056 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.005530 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.013088 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012766 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011131 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007279 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006546 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006523 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007382 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009454 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011119 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007120 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007721 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.009395 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.011180 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.005739 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.006824 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009632 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.013451 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.016390 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009258 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014711 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.014546 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.006402 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009304 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005620 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.010137 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009099 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006011 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006712 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004644 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006712 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004644 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006012 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006714 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004645 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006714 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004517
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.3217740871 8.7559183119
2 0.3404469408 9.2640325099
3 0.4048866766 11.0175269182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.758673384417548
@@ 2 2 -106.740000530654584
@@ 2 3 -106.675560794890117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4654 %
Double Excitation Contribution : 4.5346 %
||T1||/||T2|| : 4.5883
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 | 61 | | 0.814024 |
| 1 2 | 2 1 | 62 | | -0.329034 |
| 1 2 | 3 1 | 63 | | 0.330993 |
| 1 2 | 4 1 | 64 | | 0.230056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.044549 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.046695 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.044369 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.057469 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.047035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6014 %
Double Excitation Contribution : 4.3986 %
||T1||/||T2|| : 4.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.823870 |
| 2 1 | 2 4 | 47 | | -0.474250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.043755 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.042587 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6829 %
Double Excitation Contribution : 4.3171 %
||T1||/||T2|| : 4.7078
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 | 61 | | 0.268737 |
| 1 2 | 2 1 | 62 | | 0.815359 |
| 1 2 | 3 1 | 63 | | 0.338544 |
| 1 2 | 4 1 | 64 | | -0.220897 |
| 1 2 | 6 1 | 66 | | -0.218552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.042503 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.042150 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.048161 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.050783 |
| 2 1 1 1 | 10 10 3 4 | 40 94 | 8782 | -0.042149 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.045227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.3176394253 8.6434084430
2 0.3382024828 9.2029577016
3 0.4020698406 10.9408769120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.762808046145537
@@ 2 2 -106.742244988632450
@@ 2 3 -106.678377630874181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5574 %
Double Excitation Contribution (+/-): 0.3560 % / 1.0866 %
||T1||/||T2|| : 8.2655
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 | 61 | | 0.809832 |
| 1 2 | 2 1 | 62 | | -0.353047 |
| 1 2 | 3 1 | 63 | | 0.331198 |
| 1 2 | 4 1 | 64 | | 0.260173 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.027000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4818 %
Double Excitation Contribution (+/-): 0.4324 % / 1.0858 %
||T1||/||T2|| : 8.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.823111 |
| 2 1 | 2 4 | 47 | | -0.495626 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.024767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution (+/-): 0.3645 % / 1.0724 %
||T1||/||T2|| : 8.2822
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 | 61 | | 0.311485 |
| 1 2 | 2 1 | 62 | | 0.799839 |
| 1 2 | 3 1 | 63 | | 0.344942 |
| 1 2 | 4 1 | 64 | | -0.242417 |
| 1 2 | 6 1 | 66 | | -0.241473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.024787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.3217740871 8.7559183119
2 0.3404469408 9.2640325099
3 0.4048866766 11.0175269182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.758673384417548
@@ 3 2 -106.740000530654584
@@ 3 3 -106.675560794890103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4654 %
Double Excitation Contribution : 4.5346 %
||T1||/||T2|| : 4.5883
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 | 67 | | 0.814024 |
| 1 3 | 2 1 | 68 | | -0.329034 |
| 1 3 | 3 1 | 69 | | 0.330993 |
| 1 3 | 4 1 | 70 | | 0.230056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.046695 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.044369 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.057469 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.047035 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.044549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6014 %
Double Excitation Contribution : 4.3986 %
||T1||/||T2|| : 4.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.823870 |
| 3 1 | 2 4 | 47 | | -0.474250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.042587 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.043755 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6829 %
Double Excitation Contribution : 4.3171 %
||T1||/||T2|| : 4.7078
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 | 67 | | 0.268737 |
| 1 3 | 2 1 | 68 | | 0.815359 |
| 1 3 | 3 1 | 69 | | 0.338544 |
| 1 3 | 4 1 | 70 | | -0.220897 |
| 1 3 | 6 1 | 72 | | -0.218552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.042503 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.042150 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.048161 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.050783 |
| 4 1 2 1 | 1 19 1 4 | 61 103 | 9649 | -0.042149 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.045227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.3176394253 8.6434084430
2 0.3382024828 9.2029577016
3 0.4020698406 10.9408769120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.762808046145523
@@ 3 2 -106.742244988632450
@@ 3 3 -106.678377630874166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5574 %
Double Excitation Contribution (+/-): 0.3560 % / 1.0866 %
||T1||/||T2|| : 8.2655
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 | 67 | | 0.809832 |
| 1 3 | 2 1 | 68 | | -0.353047 |
| 1 3 | 3 1 | 69 | | 0.331198 |
| 1 3 | 4 1 | 70 | | 0.260173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.027000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4818 %
Double Excitation Contribution (+/-): 0.4324 % / 1.0858 %
||T1||/||T2|| : 8.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.823111 |
| 3 1 | 2 4 | 47 | | -0.495626 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.024767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution (+/-): 0.3645 % / 1.0724 %
||T1||/||T2|| : 8.2822
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 | 67 | | 0.311485 |
| 1 3 | 2 1 | 68 | | 0.799839 |
| 1 3 | 3 1 | 69 | | 0.344942 |
| 1 3 | 4 1 | 70 | | -0.242417 |
| 1 3 | 6 1 | 72 | | -0.241473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.024787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.3926619293 10.6848746228
2 0.3941125712 10.7243485973
3 0.4754111683 12.9365959592
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.687785542181715
@@ 4 2 -106.686334900266246
@@ 4 3 -106.605036303147315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5547 %
Double Excitation Contribution : 4.4453 %
||T1||/||T2|| : 4.6364
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 | 40 | | 0.585672 |
| 2 3 | 2 1 | 41 | | -0.333998 |
| 3 2 | 1 1 | 25 | | 0.585672 |
| 3 2 | 2 1 | 26 | | -0.333998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012870 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012870 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014308 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014184 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014184 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014308 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008908 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010352 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013022 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015304 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011025 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017635 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032186 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.032793 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038582 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019927 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031729 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.031075 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008912 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.014119 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011249 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017508 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.014759 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019721 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015091 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.012367 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.010547 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.028126 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011719 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020063 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014482 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015493 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011790 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011408 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019927 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031729 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031075 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | -0.008912 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011249 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017508 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.014759 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019721 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015091 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012367 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.010547 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015274 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026790 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.026923 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030844 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016437 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.024426 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.024200 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011385 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008908 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010352 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015274 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026790 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.026923 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030844 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012001 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019949 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.018038 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.023406 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010215 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018856 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016238 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.028126 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011719 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.020063 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014482 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015493 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011790 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011408 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012001 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019949 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018038 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.023406 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010215 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.018856 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.016238 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013022 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.015304 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011025 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016437 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024426 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024200 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017635 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032186 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032793 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038582 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014119 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.011385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.008434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7593 %
Double Excitation Contribution : 4.2407 %
||T1||/||T2|| : 4.7519
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 | 40 | | 0.587825 |
| 2 3 | 2 1 | 41 | | -0.331919 |
| 3 2 | 1 1 | 25 | | -0.587825 |
| 3 2 | 2 1 | 26 | | 0.331919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012925 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012925 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014388 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014388 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008309 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008309 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014388 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008309 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014388 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008309 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008870 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010372 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013029 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015352 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011050 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.015092 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030770 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.032349 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038171 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019898 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031641 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.031064 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008899 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014065 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.010782 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016791 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.014423 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019268 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008258 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015093 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012419 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.010597 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.028251 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011750 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.020139 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014535 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015557 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011830 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011453 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019898 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.031641 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031064 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | -0.008899 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010782 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016791 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.014423 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019268 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008258 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015093 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012419 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.010597 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015092 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026600 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.026861 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.030830 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016484 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.024548 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024342 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011332 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008870 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010372 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015092 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026600 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.026861 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030830 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016791 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.016752 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022262 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009944 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018393 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015912 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028251 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.011750 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.020138 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014535 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015557 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.011830 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011453 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016791 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016752 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022262 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009944 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018393 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015912 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013029 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.015352 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011050 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016484 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.024548 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024342 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.015092 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030770 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.032349 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038171 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014065 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.011332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.008237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6669
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 | 40 | | -0.349545 |
| 2 3 | 2 1 | 41 | | -0.563777 |
| 3 2 | 1 1 | 25 | | -0.349544 |
| 3 2 | 2 1 | 26 | | -0.563775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012374 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012374 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.008409 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.008531 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.013856 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013611 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.008531 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013611 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.008409 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.013856 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.009507 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.010505 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.017060 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.020218 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.021670 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.012716 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.018426 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.019659 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.014530 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010835 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.009544 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.025530 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011511 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010958 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.028712 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.024227 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.031985 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.014537 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.024755 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.022218 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012886 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.013479 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.010352 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.012561 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.012371 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.018313 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.012100 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010397 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.009940 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.012716 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.018426 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.019659 |
| 4 1 1 1 | 4 23 3 4 | 16 107 | 14576 | 0.008510 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.009711 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012564 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011718 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011662 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010958 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.028712 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.024227 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.031985 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.014538 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.024755 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.022218 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.009014 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.013092 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.016670 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.016376 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.010521 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.013736 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.015498 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019405 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.012031 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014397 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011718 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011662 |
| 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | -0.009016 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.009014 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.013092 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.016670 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.016376 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.014530 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010835 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013983 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.033222 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.030217 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.038779 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.018069 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.031425 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.028873 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.018313 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.012100 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010397 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.009940 |
| 2 1 3 1 | 7 11 1 3 | 46 67 | 12446 | 0.008510 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.009711 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012564 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013983 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.033222 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.030217 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.038779 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.018069 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.031425 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.028873 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.009507 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.010521 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.013736 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.015498 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.010505 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.017060 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.020218 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.021670 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009544 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.025531 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011511 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019405 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.012031 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014398 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.012561 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.012371 |
| 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | -0.009016 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012886 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.013479 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.010352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.008381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.3887712439 10.5790036874
2 0.3935821811 10.7099159478
3 0.4726878886 12.8624917494
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.691676227585589
@@ 4 2 -106.686865290393499
@@ 4 3 -106.607759582833907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.3228 % / 1.0411 %
||T1||/||T2|| : 8.5042
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 | 40 | | 0.577906 |
| 2 3 | 2 1 | 41 | | -0.355899 |
| 3 2 | 1 1 | 25 | | 0.577906 |
| 3 2 | 2 1 | 26 | | -0.355899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006340 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006340 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006955 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007064 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007064 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006955 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005102 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005250 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006413 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007545 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005440 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007333 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015012 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015834 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018748 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009791 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015624 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015328 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006448 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007631 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007064 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007006 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006342 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009691 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006454 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007887 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.005423 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006578 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005236 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011932 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013911 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005180 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.005791 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008685 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009924 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005817 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007135 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006235 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007649 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005237 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005830 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.004777 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.005645 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009791 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015624 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015328 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007411 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007064 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007006 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009691 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007887 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006578 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.005236 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005856 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007411 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012165 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010113 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012862 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011681 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014863 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006845 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008052 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009772 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011986 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009893 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011907 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005385 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006120 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005102 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005856 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012165 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012862 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014863 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008763 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.008941 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011791 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005406 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009969 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008701 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011932 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013911 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.005180 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.005791 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008685 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009924 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005817 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007135 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006235 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007649 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005237 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005830 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.004777 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.005645 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008763 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008941 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011791 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005406 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009969 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008701 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005250 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006413 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007545 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005440 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008052 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011986 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011907 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007333 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015012 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015834 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018748 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006448 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007631 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005385 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006120 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010113 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006845 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009772 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006454 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011681 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006342 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009893 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.004671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3370 % / 1.0995 %
||T1||/||T2|| : 8.2831
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 | 40 | | 0.594501 |
| 2 3 | 2 1 | 41 | | -0.338836 |
| 3 2 | 1 1 | 25 | | -0.594502 |
| 3 2 | 2 1 | 26 | | 0.338837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006546 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006546 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007192 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007192 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007192 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007192 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005252 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005408 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006607 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007763 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005589 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.008852 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016227 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.016586 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019542 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010120 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016140 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015815 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006035 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007186 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007003 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006741 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006476 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009397 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006523 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007427 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.005334 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006127 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005374 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012250 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014291 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005318 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.005946 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008907 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010186 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005991 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007347 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006414 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007865 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005375 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005983 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.004895 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.005792 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010120 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016140 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015815 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007971 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007003 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.006741 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009397 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007427 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006127 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.005374 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.006131 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007971 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012653 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.010722 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013315 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012348 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015311 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007258 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008282 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010258 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012263 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010337 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012197 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005077 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005792 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005252 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006131 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012653 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013315 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015311 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005915 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009863 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009075 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011740 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005215 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009643 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008339 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012250 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.014291 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005318 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005946 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008907 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010186 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005991 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007347 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006414 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007865 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005375 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.005983 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.004895 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.005792 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005915 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009863 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009075 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011740 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005215 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009643 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008339 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005408 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006607 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007763 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005589 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008282 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012263 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012197 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008852 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016227 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016586 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019542 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006035 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007186 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005077 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005792 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010722 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007258 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010258 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006523 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012348 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006476 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010337 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5701 %
Double Excitation Contribution (+/-): 0.3572 % / 1.0727 %
||T1||/||T2|| : 8.3027
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 | 40 | | 0.381576 |
| 2 3 | 2 1 | 41 | | 0.553253 |
| 3 2 | 1 1 | 25 | | 0.381577 |
| 3 2 | 2 1 | 26 | | 0.553255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006054 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006054 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006615 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006804 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006804 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006615 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.005176 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.004896 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010736 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.010994 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012380 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006912 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010149 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010680 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007128 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005304 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.004795 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010797 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012606 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.004790 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005608 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007442 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010701 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010072 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011881 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009220 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014443 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006142 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007109 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009645 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.011920 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008939 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.010873 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005678 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | (-) 12790 | -0.005295 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | (-) 12801 | -0.004813 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008575 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009890 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005707 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006588 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005590 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.005391 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006912 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010149 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010680 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.005039 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006120 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005082 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005763 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (+) 14616 | -0.004955 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.005737 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012529 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007442 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010701 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011881 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014443 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007109 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.011920 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.010873 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012529 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008907 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.007957 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.009062 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009422 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009633 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.004991 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005725 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006227 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007647 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007053 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008431 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008387 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009540 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.005925 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005661 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007080 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005082 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005763 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (+) 12486 | -0.004955 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.005737 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008907 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.009062 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009633 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007128 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005304 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008477 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013547 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.014834 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.017972 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008873 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015261 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.014172 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008575 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009890 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005707 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006588 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005590 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.005391 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.005039 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006120 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008477 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013547 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014834 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.017972 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008873 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015261 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.014172 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.005176 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005725 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007647 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008431 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.004896 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010736 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.010994 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012380 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.004795 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010797 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012606 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.004790 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005608 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008387 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009540 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.005925 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005661 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007080 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.007957 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010072 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.004991 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006142 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006227 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009645 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009422 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009220 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | (-) 14916 | -0.004813 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007053 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008939 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005678 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | (-) 14935 | -0.005295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004783
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.0804474714810510
Iter. 1: Coupled cluster CC3 energy : -107.0888870130312966
Iter. 2: Coupled cluster CC3 energy : -107.0884285855842535
Iter. 3: Coupled cluster CC3 energy : -107.0885270749828919
Iter. 4: Coupled cluster CC3 energy : -107.0885730507891083
Iter. 5: Coupled cluster CC3 energy : -107.0885773737769142
Iter. 6: Coupled cluster CC3 energy : -107.0885731981543785
Iter. 7: Coupled cluster CC3 energy : -107.0885741408033880
Iter. 8: Coupled cluster CC3 energy : -107.0885745944777625
Iter. 9: Coupled cluster CC3 energy : -107.0885743790644682
Iter. 10: Coupled cluster CC3 energy : -107.0885744440766700
Iter. 11: Coupled cluster CC3 energy : -107.0885744482378641
CC3 energy converged to within 0.10D-07 is -107.088574448238
Final 2-norm of the CC vector function: 8.13736762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0804474715
Total CC3 energy: -107.0885744482
+--------------------------------------------+
! 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: 20710
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= 0.404665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2650582291 7.2126013103
2 0.3500330918 9.5248849473
3 0.4025597189 10.9542071782
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.823516219127484
@@ 1 2 -106.738541356432250
@@ 1 3 -106.686014729345629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7471 %
Double Excitation Contribution : 8.2529 %
||T1||/||T2|| : 3.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.795935 |
| 1 1 | 2 4 | 86 | | -0.308947 |
| 1 1 | 3 4 | 87 | | 0.344682 |
| 1 1 | 4 4 | 88 | | 0.220014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075544 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063274 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068029 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063274 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191569
Printed all double excitations greater than 0.057456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1581 %
Double Excitation Contribution : 7.8419 %
||T1||/||T2|| : 3.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.241635 |
| 1 1 | 2 4 | 86 | | 0.805392 |
| 1 1 | 3 4 | 87 | | 0.331370 |
| 1 1 | 4 4 | 88 | | -0.222139 |
| 1 1 | 6 4 | 90 | | -0.208951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.087468 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058147 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059508 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059879 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058147 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059508 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9937 %
Double Excitation Contribution : 8.0063 %
||T1||/||T2|| : 3.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.460509 |
| 1 1 | 3 4 | 87 | | -0.766532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.071446 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058065 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.063001 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058076 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.063004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9052
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056591
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= 0.402560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265062 7.212714
2 0.350036 9.524960
3 0.402563 10.954299
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.686011366989206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7531 %
Double Excitation Contribution : 8.2469 %
||T1||/||T2|| : 3.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.795958 |
| 1 1 | 2 4 | 86 | | -0.308973 |
| 1 1 | 3 4 | 87 | | 0.344692 |
| 1 1 | 4 4 | 88 | | 0.220016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075506 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063234 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068000 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063234 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1634 %
Double Excitation Contribution : 7.8366 %
||T1||/||T2|| : 3.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.241657 |
| 1 1 | 2 4 | 86 | | 0.805416 |
| 1 1 | 3 4 | 87 | | 0.331381 |
| 1 1 | 4 4 | 88 | | -0.222137 |
| 1 1 | 6 4 | 90 | | -0.208947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.087427 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058113 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.059479 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059856 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058113 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.059480 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9995 %
Double Excitation Contribution : 8.0005 %
||T1||/||T2|| : 3.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.460533 |
| 1 1 | 3 4 | 87 | | -0.766554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.071411 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.058032 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.062977 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.058044 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.062980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9052
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056570
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= 0.350036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265117 7.214198
2 0.350062 9.525666
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.738512648292811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8998 %
Double Excitation Contribution : 8.1002 %
||T1||/||T2|| : 3.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.796537 |
| 1 1 | 2 4 | 86 | | -0.309471 |
| 1 1 | 3 4 | 87 | | 0.344764 |
| 1 1 | 4 4 | 88 | | 0.220345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.074503 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062155 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067257 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062155 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2919 %
Double Excitation Contribution : 7.7081 %
||T1||/||T2|| : 3.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.242170 |
| 1 1 | 2 4 | 86 | | 0.805906 |
| 1 1 | 3 4 | 87 | | 0.331693 |
| 1 1 | 4 4 | 88 | | -0.222151 |
| 1 1 | 6 4 | 90 | | -0.209034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.086408 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.057162 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.058760 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.059218 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.057162 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.058760 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.059218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055527
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265192 7.216232
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.823382797698869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1124 %
Double Excitation Contribution : 7.8876 %
||T1||/||T2|| : 3.4173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.797371 |
| 1 1 | 2 4 | 86 | | -0.309957 |
| 1 1 | 3 4 | 87 | | 0.344991 |
| 1 1 | 4 4 | 88 | | 0.220936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.073027 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060584 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066157 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060584 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191950
Printed all double excitations greater than 0.056170
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.381727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2626475635 7.1470037631
2 0.3459369724 9.4134238672
3 0.3837744314 10.4430335028
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.825926884706590
@@ 1 2 -106.742637475883100
@@ 1 3 -106.704800016838362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9432 %
Double Excitation Contribution (+/-): 1.0073 % / 2.0495 %
||T1||/||T2|| : 5.6315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808312 |
| 1 1 | 2 4 | 86 | | -0.333120 |
| 1 1 | 3 4 | 87 | | 0.351282 |
| 1 1 | 4 4 | 88 | | 0.235542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.9843 % / 1.9256 %
||T1||/||T2|| : 5.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.259845 |
| 1 1 | 2 4 | 86 | | 0.803108 |
| 1 1 | 3 4 | 87 | | 0.351881 |
| 1 1 | 4 4 | 88 | | -0.226598 |
| 1 1 | 6 4 | 90 | | -0.261376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8522 %
Double Excitation Contribution (+/-): 0.8735 % / 1.2743 %
||T1||/||T2|| : 6.7498
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 | 113 | | 0.549780 |
| 2 2 | 2 1 | 114 | | -0.371110 |
| 3 3 | 1 1 | 128 | | 0.549849 |
| 3 3 | 2 1 | 129 | | -0.371153 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006288 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006888 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007653 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007948 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006694 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007886 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.010324 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007063 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.019388 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.020824 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.011340 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.011619 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007377 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.007349 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010829 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011793 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007321 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007638 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006677 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007849 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007101 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008535 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005995 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006288 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006889 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007654 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007949 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006694 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007887 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.010325 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007063 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.019391 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.020827 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.011341 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.011620 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007378 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.007350 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010830 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011795 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007322 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007639 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006678 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007850 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007102 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008536 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005996 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014180 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018683 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021748 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010728 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016810 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015686 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008608 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011874 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006358 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011440 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009655 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019842 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023536 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012475 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018256 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.016207 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019374 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018247 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008022 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008958 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011349 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013165 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010314 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.012263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023538 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012479 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022343 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012468 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007332 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015334 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009940 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008255 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.009023 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006054 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007345 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018258 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.016210 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012469 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007333 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007121 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019376 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018250 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015335 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009942 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008023 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008959 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011350 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013167 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008256 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.009024 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010315 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.012264 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006054 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007346 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014181 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018685 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021751 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010729 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016812 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.015688 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008609 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011875 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006359 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011441 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009656 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006393 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007132 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007132 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006394 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007133 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.005862
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= 0.383774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262670 7.147627
2 0.345959 9.414014
3 0.383790 10.443445
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.704784882350452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9432 %
Double Excitation Contribution (+/-): 1.0073 % / 2.0495 %
||T1||/||T2|| : 5.6315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808308 |
| 1 1 | 2 4 | 86 | | -0.333131 |
| 1 1 | 3 4 | 87 | | 0.351277 |
| 1 1 | 4 4 | 88 | | 0.235545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution (+/-): 0.9843 % / 1.9256 %
||T1||/||T2|| : 5.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.259859 |
| 1 1 | 2 4 | 86 | | 0.803101 |
| 1 1 | 3 4 | 87 | | 0.351888 |
| 1 1 | 4 4 | 88 | | -0.226593 |
| 1 1 | 6 4 | 90 | | -0.261374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8522 %
Double Excitation Contribution (+/-): 0.8735 % / 1.2743 %
||T1||/||T2|| : 6.7498
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 | 113 | | 0.549779 |
| 2 2 | 2 1 | 114 | | -0.371110 |
| 3 3 | 1 1 | 128 | | 0.549848 |
| 3 3 | 2 1 | 129 | | -0.371153 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006288 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006888 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007653 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007948 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006694 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007886 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.010324 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007063 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.019388 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.020824 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.011340 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.011619 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.007377 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.007349 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010829 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011793 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007321 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007638 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006677 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007849 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007101 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008535 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005995 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006288 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006889 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007654 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007949 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006695 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007887 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.010325 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007064 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.019391 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.020827 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.011341 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.011620 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.007378 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.007350 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010830 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011795 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007322 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007639 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006678 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007850 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007102 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008536 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005996 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014180 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018683 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021748 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010728 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016810 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015686 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008608 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011874 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006358 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011440 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009655 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.019842 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023536 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012475 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018256 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.016207 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019374 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018247 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008022 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008958 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011349 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013165 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010314 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.012263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023538 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012479 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022343 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012468 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007332 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015334 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009940 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008255 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.009023 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006054 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007345 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018258 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.016210 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012469 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007333 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007121 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019376 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018250 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015335 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009942 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008023 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008959 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011350 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013167 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008256 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.009024 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010315 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.012264 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006054 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007346 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014181 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018685 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021751 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010729 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016812 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.015688 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008609 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011875 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006359 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011441 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009656 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006393 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007132 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007132 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006394 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007133 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.005862
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= 0.345959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262657 7.147262
2 0.345931 9.413275
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.742642950313240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9839 %
Double Excitation Contribution (+/-): 0.9911 % / 2.0250 %
||T1||/||T2|| : 5.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808426 |
| 1 1 | 2 4 | 86 | | -0.333402 |
| 1 1 | 3 4 | 87 | | 0.351235 |
| 1 1 | 4 4 | 88 | | 0.235635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1270 %
Double Excitation Contribution (+/-): 0.9693 % / 1.9037 %
||T1||/||T2|| : 5.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.260218 |
| 1 1 | 2 4 | 86 | | 0.803144 |
| 1 1 | 3 4 | 87 | | 0.352070 |
| 1 1 | 4 4 | 88 | | -0.226517 |
| 1 1 | 6 4 | 90 | | -0.261394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.034361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033900
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262689 7.148143
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.825885021377459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution (+/-): 0.9566 % / 1.9729 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808682 |
| 1 1 | 2 4 | 86 | | -0.333665 |
| 1 1 | 3 4 | 87 | | 0.351345 |
| 1 1 | 4 4 | 88 | | 0.235923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.035424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.404887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3215363975 8.7494504489
2 0.3392424596 9.2312569091
3 0.4055258586 11.0349199442
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.767038050774843
@@ 2 2 -106.749331988615708
@@ 2 3 -106.683048589683054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4817 %
Double Excitation Contribution : 7.5183 %
||T1||/||T2|| : 3.5073
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 | 61 | | 0.800353 |
| 1 2 | 2 1 | 62 | | -0.322161 |
| 1 2 | 3 1 | 63 | | 0.329470 |
| 1 2 | 4 1 | 64 | | 0.227059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060174 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.058977 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063724 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068453 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061398 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2214 %
Double Excitation Contribution : 7.7786 %
||T1||/||T2|| : 3.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809445 |
| 2 1 | 2 4 | 47 | | -0.466641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063507 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.059519 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.065533 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061707 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058514 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064410 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.076989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9278 %
Double Excitation Contribution : 7.0722 %
||T1||/||T2|| : 3.6249
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 | 61 | | 0.260654 |
| 1 2 | 2 1 | 62 | | 0.803521 |
| 1 2 | 3 1 | 63 | | 0.333582 |
| 1 2 | 4 1 | 64 | | -0.222235 |
| 1 2 | 6 1 | 66 | | -0.215068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.066532 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.061603 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.065612 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.066577 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053821 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.055580 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053187
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= 0.405526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321538 8.749481
2 0.339244 9.231293
3 0.405527 11.034961
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.683047089666559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4817 %
Double Excitation Contribution : 7.5183 %
||T1||/||T2|| : 3.5073
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 | 61 | | 0.800354 |
| 1 2 | 2 1 | 62 | | -0.322161 |
| 1 2 | 3 1 | 63 | | 0.329470 |
| 1 2 | 4 1 | 64 | | 0.227059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060174 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.058977 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063724 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068453 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061398 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2214 %
Double Excitation Contribution : 7.7786 %
||T1||/||T2|| : 3.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.809445 |
| 2 1 | 2 4 | 47 | | -0.466641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063507 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.059519 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.065533 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061707 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058514 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064410 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.076989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9278 %
Double Excitation Contribution : 7.0722 %
||T1||/||T2|| : 3.6249
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 | 61 | | 0.260654 |
| 1 2 | 2 1 | 62 | | 0.803520 |
| 1 2 | 3 1 | 63 | | 0.333582 |
| 1 2 | 4 1 | 64 | | -0.222235 |
| 1 2 | 6 1 | 66 | | -0.215068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.066532 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.061603 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.065612 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.066577 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.053821 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.055580 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.055015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053187
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= 0.339244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321521 8.749025
2 0.339274 9.232127
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.749300018667014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6111 %
Double Excitation Contribution : 7.3889 %
||T1||/||T2|| : 3.5403
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 | 61 | | 0.800953 |
| 1 2 | 2 1 | 62 | | -0.322354 |
| 1 2 | 3 1 | 63 | | 0.329659 |
| 1 2 | 4 1 | 64 | | 0.227166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.059153 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057964 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063026 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067551 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.060733 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192469
Printed all double excitations greater than 0.054365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3748 %
Double Excitation Contribution : 7.6252 %
||T1||/||T2|| : 3.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.810185 |
| 2 1 | 2 4 | 47 | | -0.466906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062330 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058652 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064713 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060488 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.057629 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063574 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.075838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055227
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321517 8.748932
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.767057099671447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6442 %
Double Excitation Contribution : 7.3558 %
||T1||/||T2|| : 3.5489
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 | 61 | | 0.801086 |
| 1 2 | 2 1 | 62 | | -0.322428 |
| 1 2 | 3 1 | 63 | | 0.329710 |
| 1 2 | 4 1 | 64 | | 0.227226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.058893 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.057705 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062845 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067322 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.060559 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192504
Printed all double excitations greater than 0.054243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.402070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3185137797 8.6672008354
2 0.3374558019 9.1826394802
3 0.4030378179 10.9672169140
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.770060668545071
@@ 2 2 -106.751118646308569
@@ 2 3 -106.685536630340479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution (+/-): 0.6938 % / 1.8354 %
||T1||/||T2|| : 6.2079
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 | 61 | | 0.806717 |
| 1 2 | 2 1 | 62 | | -0.346392 |
| 1 2 | 3 1 | 63 | | 0.332833 |
| 1 2 | 4 1 | 64 | | 0.255334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032259 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.031853 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1594 %
Double Excitation Contribution (+/-): 0.8779 % / 1.9627 %
||T1||/||T2|| : 5.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.818834 |
| 2 1 | 2 4 | 47 | | -0.490755 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4887 %
Double Excitation Contribution (+/-): 0.7161 % / 1.7953 %
||T1||/||T2|| : 6.2305
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 | 61 | | 0.300531 |
| 1 2 | 2 1 | 62 | | 0.798879 |
| 1 2 | 3 1 | 63 | | 0.341493 |
| 1 2 | 4 1 | 64 | | -0.244860 |
| 1 2 | 6 1 | 66 | | -0.238972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.032429 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.403038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318522 8.667430
2 0.337450 9.182494
3 0.403046 10.967440
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.685528428488965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution (+/-): 0.6938 % / 1.8354 %
||T1||/||T2|| : 6.2079
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 | 61 | | 0.806718 |
| 1 2 | 2 1 | 62 | | -0.346398 |
| 1 2 | 3 1 | 63 | | 0.332831 |
| 1 2 | 4 1 | 64 | | 0.255335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032259 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.031853 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1583 %
Double Excitation Contribution (+/-): 0.8783 % / 1.9633 %
||T1||/||T2|| : 5.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.818825 |
| 2 1 | 2 4 | 47 | | -0.490754 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4886 %
Double Excitation Contribution (+/-): 0.7161 % / 1.7953 %
||T1||/||T2|| : 6.2305
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 | 61 | | 0.300537 |
| 1 2 | 2 1 | 62 | | 0.798876 |
| 1 2 | 3 1 | 63 | | 0.341496 |
| 1 2 | 4 1 | 64 | | -0.244858 |
| 1 2 | 6 1 | 66 | | -0.238971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | 0.032429 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.337450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318460 8.665726
2 0.337455 9.182621
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.751119309853777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5197 %
Double Excitation Contribution (+/-): 0.6775 % / 1.8028 %
||T1||/||T2|| : 6.2704
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 | 61 | | 0.806972 |
| 1 2 | 2 1 | 62 | | -0.346504 |
| 1 2 | 3 1 | 63 | | 0.332873 |
| 1 2 | 4 1 | 64 | | 0.255406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.031909 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2208 %
Double Excitation Contribution (+/-): 0.8565 % / 1.9227 %
||T1||/||T2|| : 5.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.819218 |
| 2 1 | 2 4 | 47 | | -0.490803 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.038304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033342
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318447 8.665383
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.770127485196468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 0.6731 % / 1.7936 %
||T1||/||T2|| : 6.2881
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 | 61 | | 0.806998 |
| 1 2 | 2 1 | 62 | | -0.346569 |
| 1 2 | 3 1 | 63 | | 0.332879 |
| 1 2 | 4 1 | 64 | | 0.255475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.031809 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031411
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.404887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3215363975 8.7494504489
2 0.3392424596 9.2312569091
3 0.4055258586 11.0349199442
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.767038050774858
@@ 3 2 -106.749331988615708
@@ 3 3 -106.683048589683068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4817 %
Double Excitation Contribution : 7.5183 %
||T1||/||T2|| : 3.5073
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 | 67 | | 0.800353 |
| 1 3 | 2 1 | 68 | | -0.322161 |
| 1 3 | 3 1 | 69 | | 0.329470 |
| 1 3 | 4 1 | 70 | | 0.227059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068453 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061398 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075866 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060174 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.058977 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2214 %
Double Excitation Contribution : 7.7786 %
||T1||/||T2|| : 3.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809445 |
| 3 1 | 2 4 | 47 | | -0.466641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061707 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058514 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064410 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063507 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.059519 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.065533 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.076989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9278 %
Double Excitation Contribution : 7.0722 %
||T1||/||T2|| : 3.6249
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 | 67 | | 0.260654 |
| 1 3 | 2 1 | 68 | | 0.803521 |
| 1 3 | 3 1 | 69 | | 0.333582 |
| 1 3 | 4 1 | 70 | | -0.222235 |
| 1 3 | 6 1 | 72 | | -0.215068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.066532 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053821 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.055580 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.055015 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.061603 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.065612 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.066577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053187
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= 0.405526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321538 8.749481
2 0.339244 9.231293
3 0.405527 11.034961
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.683047089666573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4817 %
Double Excitation Contribution : 7.5183 %
||T1||/||T2|| : 3.5073
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 | 67 | | 0.800354 |
| 1 3 | 2 1 | 68 | | -0.322161 |
| 1 3 | 3 1 | 69 | | 0.329470 |
| 1 3 | 4 1 | 70 | | 0.227059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068453 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061398 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075866 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060174 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.058977 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2214 %
Double Excitation Contribution : 7.7786 %
||T1||/||T2|| : 3.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.809445 |
| 3 1 | 2 4 | 47 | | -0.466641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061707 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.058514 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064410 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063507 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.059519 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.065533 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.076989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192064
Printed all double excitations greater than 0.055780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9278 %
Double Excitation Contribution : 7.0722 %
||T1||/||T2|| : 3.6249
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 | 67 | | 0.260654 |
| 1 3 | 2 1 | 68 | | 0.803520 |
| 1 3 | 3 1 | 69 | | 0.333582 |
| 1 3 | 4 1 | 70 | | -0.222235 |
| 1 3 | 6 1 | 72 | | -0.215068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.066532 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.053821 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.055580 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.055015 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.061603 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.065612 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.066577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053187
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= 0.339244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321521 8.749025
2 0.339274 9.232127
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.749300018667014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6111 %
Double Excitation Contribution : 7.3889 %
||T1||/||T2|| : 3.5403
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 | 67 | | 0.800953 |
| 1 3 | 2 1 | 68 | | -0.322354 |
| 1 3 | 3 1 | 69 | | 0.329659 |
| 1 3 | 4 1 | 70 | | 0.227166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067551 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.060733 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075239 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.059153 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057964 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192469
Printed all double excitations greater than 0.054365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3748 %
Double Excitation Contribution : 7.6252 %
||T1||/||T2|| : 3.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.810185 |
| 3 1 | 2 4 | 47 | | -0.466906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060488 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.057629 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063574 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062330 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.058652 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064713 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.075838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055227
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321517 8.748932
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.767057099671462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6442 %
Double Excitation Contribution : 7.3558 %
||T1||/||T2|| : 3.5489
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 | 67 | | 0.801086 |
| 1 3 | 2 1 | 68 | | -0.322428 |
| 1 3 | 3 1 | 69 | | 0.329710 |
| 1 3 | 4 1 | 70 | | 0.227226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067322 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.060559 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075075 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.058893 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.057705 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192504
Printed all double excitations greater than 0.054243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.402070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3185137797 8.6672008354
2 0.3374558019 9.1826394802
3 0.4030378179 10.9672169140
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.770060668545085
@@ 3 2 -106.751118646308569
@@ 3 3 -106.685536630340494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution (+/-): 0.6938 % / 1.8354 %
||T1||/||T2|| : 6.2079
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 | 67 | | 0.806717 |
| 1 3 | 2 1 | 68 | | -0.346392 |
| 1 3 | 3 1 | 69 | | 0.332833 |
| 1 3 | 4 1 | 70 | | 0.255334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.031853 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036311 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1594 %
Double Excitation Contribution (+/-): 0.8779 % / 1.9627 %
||T1||/||T2|| : 5.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.818834 |
| 3 1 | 2 4 | 47 | | -0.490755 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4887 %
Double Excitation Contribution (+/-): 0.7161 % / 1.7953 %
||T1||/||T2|| : 6.2305
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 | 67 | | 0.300531 |
| 1 3 | 2 1 | 68 | | 0.798879 |
| 1 3 | 3 1 | 69 | | 0.341493 |
| 1 3 | 4 1 | 70 | | -0.244860 |
| 1 3 | 6 1 | 72 | | -0.238972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.032429 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.403038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318522 8.667430
2 0.337450 9.182494
3 0.403046 10.967440
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.685528428488979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution (+/-): 0.6938 % / 1.8354 %
||T1||/||T2|| : 6.2079
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 | 67 | | 0.806718 |
| 1 3 | 2 1 | 68 | | -0.346398 |
| 1 3 | 3 1 | 69 | | 0.332831 |
| 1 3 | 4 1 | 70 | | 0.255335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.031853 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036311 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1583 %
Double Excitation Contribution (+/-): 0.8783 % / 1.9633 %
||T1||/||T2|| : 5.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.818825 |
| 3 1 | 2 4 | 47 | | -0.490754 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4886 %
Double Excitation Contribution (+/-): 0.7161 % / 1.7953 %
||T1||/||T2|| : 6.2305
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 | 67 | | 0.300537 |
| 1 3 | 2 1 | 68 | | 0.798876 |
| 1 3 | 3 1 | 69 | | 0.341496 |
| 1 3 | 4 1 | 70 | | -0.244858 |
| 1 3 | 6 1 | 72 | | -0.238971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | 0.032429 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.337450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318460 8.665726
2 0.337455 9.182621
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.751119309853777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5197 %
Double Excitation Contribution (+/-): 0.6775 % / 1.8028 %
||T1||/||T2|| : 6.2704
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 | 67 | | 0.806972 |
| 1 3 | 2 1 | 68 | | -0.346504 |
| 1 3 | 3 1 | 69 | | 0.332873 |
| 1 3 | 4 1 | 70 | | 0.255406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035992 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.031909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2208 %
Double Excitation Contribution (+/-): 0.8565 % / 1.9227 %
||T1||/||T2|| : 5.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.819218 |
| 3 1 | 2 4 | 47 | | -0.490803 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.038304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033342
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318447 8.665383
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.770127485196468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5333 %
Double Excitation Contribution (+/-): 0.6731 % / 1.7936 %
||T1||/||T2|| : 6.2881
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 | 67 | | 0.806998 |
| 1 3 | 2 1 | 68 | | -0.346569 |
| 1 3 | 3 1 | 69 | | 0.332879 |
| 1 3 | 4 1 | 70 | | 0.255475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035899 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.031809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031411
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.475411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3933310736 10.7030829645
2 0.3948493671 10.7443978336
3 0.4757296800 12.9452631030
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.695243374673041
@@ 4 2 -106.693725081124299
@@ 4 3 -106.612844768222644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7701 %
Double Excitation Contribution : 7.2299 %
||T1||/||T2|| : 3.5821
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 | 40 | | 0.575745 |
| 2 3 | 2 1 | 41 | | -0.330884 |
| 3 2 | 1 1 | 25 | | 0.575745 |
| 3 2 | 2 1 | 26 | | -0.330884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013488 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013488 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014989 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014853 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014853 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014989 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011026 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012360 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015004 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016291 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011185 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026158 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046816 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045167 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050892 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022747 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035794 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032950 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022140 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015751 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025094 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020744 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026364 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017659 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013251 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015459 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020616 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045623 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016276 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025206 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016812 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018086 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012664 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011363 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022747 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035794 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032950 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015751 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025094 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020744 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026364 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017659 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013251 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015459 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020616 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024865 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042551 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.040048 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043747 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019651 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028621 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026128 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014133 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011026 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024865 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042551 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040048 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043747 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015505 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026844 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023780 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029717 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011438 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021266 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017156 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.045623 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016276 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025206 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016812 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018086 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012664 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011363 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015505 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026844 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023780 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029717 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011438 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021266 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017156 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015004 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016291 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011185 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019651 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028621 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026128 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026158 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046816 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045167 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050892 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022140 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192634
Printed all double excitations greater than 0.010755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9568 %
Double Excitation Contribution : 7.0432 %
||T1||/||T2|| : 3.6329
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 | 40 | | 0.578244 |
| 2 3 | 2 1 | 41 | | -0.328332 |
| 3 2 | 1 1 | 25 | | -0.578244 |
| 3 2 | 2 1 | 26 | | 0.328332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013557 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013557 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015080 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015080 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015080 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015080 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011014 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012399 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015031 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016350 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011213 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024843 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046068 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044956 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050697 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022761 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035776 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032986 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021913 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015354 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024502 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020461 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025983 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017631 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013289 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015536 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045827 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016320 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025302 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016877 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018161 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012704 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011404 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022761 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035776 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032986 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015354 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024502 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020461 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025983 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017631 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013289 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.015536 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020707 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024843 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042599 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.040173 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043910 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019744 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028783 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026295 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014001 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011014 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012399 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024843 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042599 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040173 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043910 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011884 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024502 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022591 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028681 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011134 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020793 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016809 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.045827 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016320 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025302 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016877 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018161 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012704 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011404 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011884 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024502 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022591 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028681 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011134 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020793 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016809 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015031 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016350 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011213 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019744 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028783 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026295 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024843 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046068 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044956 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050697 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021913 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.010616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8042 %
Double Excitation Contribution : 7.1958 %
||T1||/||T2|| : 3.5912
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 | 40 | | -0.342388 |
| 2 3 | 2 1 | 41 | | -0.550842 |
| 3 2 | 1 1 | 25 | | -0.342387 |
| 3 2 | 2 1 | 26 | | -0.550841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012857 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012857 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014398 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014111 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014111 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014398 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.012188 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016155 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027339 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028626 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029651 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.014711 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.020801 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.020904 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015332 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010958 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014096 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.017809 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.039861 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.015463 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.019275 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.042110 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.035015 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.043248 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.016994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.028612 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.023619 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015031 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.015767 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.011353 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015517 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.014856 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013731 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.030362 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015312 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012277 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011637 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.014711 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.020801 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.020904 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011383 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014247 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.012537 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011695 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.019275 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.042110 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.035015 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.043248 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.016994 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.028612 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.023619 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.011488 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.013045 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.012188 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013731 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015453 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023739 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025750 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.024601 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012825 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.016090 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.016808 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.023907 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013580 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016551 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012537 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011695 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.015453 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.023739 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025750 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.024601 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015332 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010958 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.022290 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.045168 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.040599 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.049339 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.020238 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.035027 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.030241 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.014925 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.011488 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.013045 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.030362 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015312 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012277 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011637 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011383 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014247 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.022290 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.045168 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.040599 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.049339 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.020238 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.035027 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.030241 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012825 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.016090 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.016808 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.016155 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.027339 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028626 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029651 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014096 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.017809 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.039862 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.015463 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.023907 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013580 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016551 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015517 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.014856 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015031 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.015767 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.011353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192670
Printed all double excitations greater than 0.010730
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= 0.475730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393332 10.703098
2 0.394850 10.744414
3 0.475730 12.945281
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 -106.612844098701459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7701 %
Double Excitation Contribution : 7.2299 %
||T1||/||T2|| : 3.5821
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 | 40 | | 0.575745 |
| 2 3 | 2 1 | 41 | | -0.330885 |
| 3 2 | 1 1 | 25 | | 0.575745 |
| 3 2 | 2 1 | 26 | | -0.330885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013488 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013488 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014989 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014853 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014853 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014989 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011026 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012360 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015004 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016291 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011185 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026158 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046816 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045167 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050892 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022747 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035794 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032950 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022140 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015751 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025094 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020744 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026365 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017659 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013252 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015459 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020616 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045623 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016276 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025206 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016812 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018086 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012664 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011363 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022747 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035794 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032950 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015751 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025094 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020744 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026365 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017659 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013252 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.015459 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.020616 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024865 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042551 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.040048 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043747 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019651 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028621 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026128 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014133 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011026 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024865 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042551 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040048 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043747 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015505 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026844 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023780 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029717 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011438 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021266 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017156 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.045623 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016276 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025206 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016812 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018086 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012664 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011363 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015505 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026844 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023780 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029717 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011438 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021266 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017156 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015004 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016291 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011185 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019651 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028621 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026128 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026158 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046816 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045167 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050892 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022140 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192634
Printed all double excitations greater than 0.010755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9568 %
Double Excitation Contribution : 7.0432 %
||T1||/||T2|| : 3.6329
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 | 40 | | 0.578244 |
| 2 3 | 2 1 | 41 | | -0.328332 |
| 3 2 | 1 1 | 25 | | -0.578244 |
| 3 2 | 2 1 | 26 | | 0.328332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013557 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013557 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015080 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015080 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015080 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015080 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011014 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012399 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015031 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016350 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011213 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024843 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046068 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044956 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050697 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022761 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035776 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032986 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021913 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015354 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024502 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020461 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025983 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017631 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013289 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.015536 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.045827 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016320 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025302 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016877 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018161 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012704 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011404 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022761 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035776 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032986 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015354 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024502 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020461 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025983 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017631 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013289 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.015536 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020707 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024843 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042599 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.040173 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043910 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019744 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028783 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026295 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014001 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011014 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012399 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024843 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042599 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.040173 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043910 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011884 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024502 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022591 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028681 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011134 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020793 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016809 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.045827 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016320 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025302 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016877 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018161 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012704 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011404 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011884 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024502 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022591 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028681 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011134 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020793 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016809 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015031 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016350 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011213 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019744 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028783 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026295 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024843 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046068 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044956 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050697 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021913 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.010616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8042 %
Double Excitation Contribution : 7.1958 %
||T1||/||T2|| : 3.5912
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 | 40 | | -0.342389 |
| 2 3 | 2 1 | 41 | | -0.550841 |
| 3 2 | 1 1 | 25 | | -0.342389 |
| 3 2 | 2 1 | 26 | | -0.550840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.012857 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.012857 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014398 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014111 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014111 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014398 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.012188 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016155 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027339 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028626 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029651 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.014711 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.020801 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.020904 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015332 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.010958 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014096 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.017809 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.039861 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.015463 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.019275 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.042109 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.035015 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.043248 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.016994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.028612 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.023619 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015031 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.015767 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.011353 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015517 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.014856 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013731 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.030362 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015312 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012277 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011637 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.014711 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.020802 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.020904 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011383 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014247 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.012537 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011695 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.019275 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.042110 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.035015 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.043248 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.016994 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.028612 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.023619 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | -0.011488 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.013045 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.012188 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013731 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.015453 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023739 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025750 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.024601 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012825 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.016090 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.016808 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.023907 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.013580 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016551 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012537 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011695 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.015453 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.023739 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025750 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.024601 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015332 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.010958 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.022290 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.045168 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.040599 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.049339 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.020238 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.035027 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.030241 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.014925 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | -0.011488 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.013045 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.030362 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015312 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012277 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011637 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011383 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014247 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.022290 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.045168 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.040599 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.049339 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.020238 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.035027 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.030241 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012825 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.016090 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.016808 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.016155 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.027340 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028626 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029651 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014096 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.017809 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.039861 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.015463 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.023907 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.013580 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016551 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015517 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.014856 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015031 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.015767 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.011353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192670
Printed all double excitations greater than 0.010730
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= 0.394850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393300 10.702240
2 0.394809 10.743303
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.693765329869166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9179 %
Double Excitation Contribution : 7.0821 %
||T1||/||T2|| : 3.6222
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 | 40 | | 0.576310 |
| 2 3 | 2 1 | 41 | | -0.331017 |
| 3 2 | 1 1 | 25 | | 0.576310 |
| 3 2 | 2 1 | 26 | | -0.331017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013482 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014982 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014844 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014844 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014982 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010952 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014953 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016285 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011202 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.025683 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046059 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044580 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050361 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022662 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035683 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032933 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.021729 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015553 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024748 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020471 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026102 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017583 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013238 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014885 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019949 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044688 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016102 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025027 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016748 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018019 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012668 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011394 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022662 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035683 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032933 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015553 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024748 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020471 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026102 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017583 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013238 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.014885 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019949 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024323 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041705 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.039403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043166 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019550 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028499 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026109 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014039 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010952 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012291 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024323 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041705 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039403 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043166 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015332 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026525 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023523 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029469 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011399 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021197 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017141 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.044688 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016102 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025027 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016748 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018019 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012668 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011394 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015332 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026525 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023523 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029469 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011399 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021197 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017141 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014953 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016285 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011202 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019550 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028499 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026109 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025683 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046059 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044580 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050361 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021729 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.010645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1070 %
Double Excitation Contribution : 6.8930 %
||T1||/||T2|| : 3.6752
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 | 40 | | 0.578804 |
| 2 3 | 2 1 | 41 | | -0.328468 |
| 3 2 | 1 1 | 25 | | -0.578804 |
| 3 2 | 2 1 | 26 | | 0.328468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013551 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013551 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015073 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015073 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015073 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015073 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010937 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012328 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014978 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016343 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011230 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024287 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045275 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.044358 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050160 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.022674 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035665 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.032968 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021513 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.015144 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.024140 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020184 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025712 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017556 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013275 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014960 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.020039 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044889 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016147 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025122 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016814 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018096 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012710 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011435 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022674 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035665 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032968 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015144 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024140 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020184 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025712 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017556 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013275 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.014960 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.020039 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024287 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041738 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.039517 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043323 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019642 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.028665 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.026278 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013908 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010937 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012328 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024287 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041738 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039517 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043323 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011608 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.024140 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022328 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028427 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011094 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020720 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.016792 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.044889 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016147 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025122 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016814 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018096 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012710 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.011435 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011608 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.024140 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022328 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028427 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011094 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.020720 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.016792 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014978 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016343 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011230 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019642 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028665 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026278 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024287 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045275 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044358 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050160 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021513 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192984
Printed all double excitations greater than 0.010502
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393297 10.702165
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.695277123303512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9179 %
Double Excitation Contribution : 7.0821 %
||T1||/||T2|| : 3.6222
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 | 40 | | 0.576310 |
| 2 3 | 2 1 | 41 | | -0.331017 |
| 3 2 | 1 1 | 25 | | 0.576310 |
| 3 2 | 2 1 | 26 | | -0.331017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013482 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014982 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014844 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014844 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014982 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010952 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014953 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016285 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011202 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.025683 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046059 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044580 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050361 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022662 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035683 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.032933 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.021729 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015553 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024748 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020471 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026102 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017583 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013238 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.014885 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019949 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044688 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016102 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025027 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016748 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018019 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012668 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.011394 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022662 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035683 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.032933 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.015553 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024748 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020471 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026102 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017583 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013238 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.014885 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019949 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024323 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041705 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.039403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043166 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019550 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028499 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.026109 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014039 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010952 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012291 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024323 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041705 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.039403 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043166 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015332 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026525 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023523 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029469 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011399 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021197 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017141 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.044688 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016102 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025027 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016748 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018019 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012668 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.011394 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015332 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026525 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023523 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029469 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011399 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021197 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017141 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014953 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016285 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011202 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019550 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028499 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.026109 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.025683 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046059 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044580 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050361 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.021729 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.010645
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.472688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901126686 10.6155057098
2 0.3944542448 10.7336460096
3 0.4733862065 12.8814939459
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.698461779661272
@@ 4 2 -106.694120203397134
@@ 4 3 -106.615188241694781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6311 %
Double Excitation Contribution (+/-): 0.6128 % / 1.7561 %
||T1||/||T2|| : 6.4198
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 | 40 | | 0.575544 |
| 2 3 | 2 1 | 41 | | -0.353501 |
| 3 2 | 1 1 | 25 | | 0.575544 |
| 3 2 | 2 1 | 26 | | -0.353501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006729 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006729 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007383 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007492 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007492 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007383 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006474 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007470 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008127 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012264 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022797 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022281 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025190 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011327 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017859 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016468 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010569 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011762 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011151 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006809 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010094 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009176 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013198 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007825 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009205 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007042 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007317 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007708 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009641 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010263 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022706 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007554 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008107 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011347 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012582 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006998 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008371 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007466 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011327 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017859 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016468 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012979 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011151 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010094 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013198 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009205 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007042 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007317 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007708 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009641 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010263 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010878 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012979 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020203 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016296 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019521 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017756 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021438 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008592 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009739 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011882 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014199 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010938 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013010 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006816 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010878 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020203 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019521 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021438 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006325 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012987 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012147 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015309 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011281 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009222 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020707 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022706 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007554 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008107 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011347 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012582 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006998 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008371 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007466 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009024 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006325 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012987 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012147 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015309 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011281 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009222 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006474 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007470 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008127 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009739 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014199 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013010 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012264 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022797 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022281 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025190 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010569 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011762 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006816 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016296 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006809 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008592 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011882 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007825 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017756 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009176 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.006156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5147 %
Double Excitation Contribution (+/-): 0.6471 % / 1.8382 %
||T1||/||T2|| : 6.2639
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 | 40 | | 0.590716 |
| 2 3 | 2 1 | 41 | | -0.337945 |
| 3 2 | 1 1 | 25 | | -0.590716 |
| 3 2 | 2 1 | 26 | | 0.337945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006933 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006933 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007613 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007613 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007613 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007613 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006333 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006670 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007689 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008349 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013367 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023961 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023163 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.026109 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011689 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018408 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016955 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010097 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011270 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010900 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006864 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009718 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009356 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012787 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007980 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008763 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006605 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007545 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007941 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009943 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010583 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021334 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023396 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008335 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011652 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012925 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007207 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008618 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007679 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009276 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006492 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011689 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018408 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016955 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013860 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010900 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009718 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012787 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008763 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006605 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007545 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007941 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009943 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010583 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011281 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013860 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020891 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017196 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020159 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018697 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.022054 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009095 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010014 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012470 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014532 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011424 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013314 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006512 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007217 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006333 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011281 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020891 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020159 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.022054 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007807 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013557 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012143 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015121 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010963 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008882 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021334 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023396 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008335 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011652 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012925 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007207 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008618 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007679 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009276 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006492 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007807 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013557 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012143 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015121 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010963 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006670 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007689 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008349 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010014 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014532 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013314 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013367 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023961 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023163 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.026109 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010097 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011270 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006512 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007217 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017196 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006864 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009095 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012470 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007980 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018697 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009356 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4665 %
Double Excitation Contribution (+/-): 0.7203 % / 1.8132 %
||T1||/||T2|| : 6.2025
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 | 40 | | 0.374890 |
| 2 3 | 2 1 | 41 | | 0.550184 |
| 3 2 | 1 1 | 25 | | 0.374890 |
| 3 2 | 2 1 | 26 | | 0.550184 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006399 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006399 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006984 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007188 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007188 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006984 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008419 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015837 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015631 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016633 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008012 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011470 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011386 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007639 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006838 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007113 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008375 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008931 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018024 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019832 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006692 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007635 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011555 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017620 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.016024 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017362 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013403 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020269 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007636 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008435 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011612 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013983 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.009810 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.011754 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007199 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007052 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007439 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015202 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016525 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007488 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008385 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006631 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008012 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011470 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011386 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007047 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022562 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011555 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017620 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017363 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020269 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008435 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013983 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.011754 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007052 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007439 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007590 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022562 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014629 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012719 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014077 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014784 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014170 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006998 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007494 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008996 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007713 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009179 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010769 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011896 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006787 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006683 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008255 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007590 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014629 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014077 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014170 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007639 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012120 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020556 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020216 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023767 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010114 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.017333 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.015118 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015202 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016525 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007488 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008385 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006631 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007047 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012120 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020556 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020216 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023767 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010114 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.017333 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.015118 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006998 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008996 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009179 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008419 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015837 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015631 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016633 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006838 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007113 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008375 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008931 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018024 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019832 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006692 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007635 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010769 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011896 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006787 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006683 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008255 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012719 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.016024 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007636 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007494 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011612 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014784 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013403 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007713 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.009810 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.006367
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= 0.473386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390118 10.615661
2 0.394460 10.733803
3 0.473392 12.881655
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.615182323644134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6311 %
Double Excitation Contribution (+/-): 0.6128 % / 1.7561 %
||T1||/||T2|| : 6.4198
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 | 40 | | 0.575539 |
| 2 3 | 2 1 | 41 | | -0.353507 |
| 3 2 | 1 1 | 25 | | 0.575539 |
| 3 2 | 2 1 | 26 | | -0.353507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006729 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006729 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007383 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007492 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007492 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007383 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006473 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007470 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008127 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012264 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022797 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022281 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025190 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011326 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017859 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016468 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010569 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011762 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011151 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006809 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010094 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009176 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013198 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007825 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009205 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007042 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007317 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007708 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009641 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010263 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022706 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007554 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008107 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011347 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012582 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006998 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008371 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007466 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011326 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017859 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016468 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012979 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011151 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010094 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013198 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009205 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007042 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007317 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007708 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009641 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.010263 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010878 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012979 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020203 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016296 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019520 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017756 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021438 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008592 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009739 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011882 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014199 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010938 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013009 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006816 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010878 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020203 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019520 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021438 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006326 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012988 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012147 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015309 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011282 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009222 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020707 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022706 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007554 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008107 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011347 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012582 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006998 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008371 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007466 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009024 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006326 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012988 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012147 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015309 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011282 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009222 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006473 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007470 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008127 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009739 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014199 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013009 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012264 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022797 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022281 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025190 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010569 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011762 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006816 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016296 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006809 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008592 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011882 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007825 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017756 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009176 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.006156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5147 %
Double Excitation Contribution (+/-): 0.6471 % / 1.8382 %
||T1||/||T2|| : 6.2639
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 | 40 | | 0.590716 |
| 2 3 | 2 1 | 41 | | -0.337945 |
| 3 2 | 1 1 | 25 | | -0.590716 |
| 3 2 | 2 1 | 26 | | 0.337945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006933 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006933 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007613 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007613 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007613 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007613 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006333 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006670 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007689 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008349 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013367 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023961 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023163 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.026109 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011689 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018408 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016955 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010097 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011270 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010900 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006864 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009718 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009356 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012787 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007980 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008763 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006605 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007545 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007941 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009943 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010583 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021334 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023396 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008335 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011652 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012925 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007207 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008618 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007679 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009276 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006492 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011689 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018408 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016955 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013860 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010900 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009718 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012787 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008763 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006605 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007545 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007941 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009943 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010583 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011281 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013860 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020891 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017196 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020159 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018697 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.022054 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009095 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010014 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012470 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014532 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011424 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013314 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006512 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007217 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006333 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011281 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020891 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020159 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.022054 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007807 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013557 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012143 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015121 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010963 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008882 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.021334 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.023396 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008335 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011652 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012925 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007207 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008618 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007679 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009276 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006492 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007807 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013557 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012143 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015121 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010963 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008882 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006670 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007689 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008349 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010014 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014532 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013314 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013367 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023961 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023163 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.026109 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010097 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011270 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006512 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007217 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017196 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006864 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009095 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012470 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007980 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018697 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009356 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4665 %
Double Excitation Contribution (+/-): 0.7203 % / 1.8132 %
||T1||/||T2|| : 6.2025
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 | 40 | | 0.374897 |
| 2 3 | 2 1 | 41 | | 0.550180 |
| 3 2 | 1 1 | 25 | | 0.374897 |
| 3 2 | 2 1 | 26 | | 0.550180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006399 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006399 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006984 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007188 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007188 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006984 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008419 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015837 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015631 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016633 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008012 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011470 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011387 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007639 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006838 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007113 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.008375 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008931 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.018023 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.019832 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006692 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007635 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.011555 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.017620 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.016024 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017362 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013403 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020269 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007636 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008435 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011612 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013983 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.009810 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.011754 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007199 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007052 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007439 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015202 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016525 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007488 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008385 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006631 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008012 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011470 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011387 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007047 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022563 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.011555 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.017620 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017362 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020269 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008435 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013983 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.011754 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007052 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007439 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007590 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022563 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014629 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012719 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014077 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014784 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014170 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006999 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007494 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008996 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007714 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009180 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010769 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011896 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006787 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006683 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008255 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007590 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014629 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014077 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014170 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007639 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012120 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020556 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020216 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023767 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010114 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.017333 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.015117 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015202 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016525 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007488 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008385 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006631 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007047 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012120 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020556 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020216 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023766 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010114 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.017333 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.015117 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006999 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008996 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009180 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008419 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015837 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015631 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016633 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006838 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007113 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.008375 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008931 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.018023 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.019832 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006692 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007635 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010769 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011896 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006787 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006683 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008255 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012719 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.016024 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007636 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007494 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011612 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014784 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013403 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007714 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.009810 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.006367
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= 0.394460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390043 10.613606
2 0.394409 10.732407
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.694165734008763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6857 %
Double Excitation Contribution (+/-): 0.5960 % / 1.7182 %
||T1||/||T2|| : 6.4969
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 | 40 | | 0.575781 |
| 2 3 | 2 1 | 41 | | -0.353519 |
| 3 2 | 1 1 | 25 | | 0.575781 |
| 3 2 | 2 1 | 26 | | -0.353519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006723 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006723 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007374 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007485 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007485 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007374 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006119 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006444 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007443 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008122 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011991 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022402 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021983 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024917 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011280 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017795 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016453 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010356 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011559 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010949 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006691 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009951 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009057 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013058 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007784 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009166 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007036 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007015 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007434 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009290 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009942 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020231 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022252 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007463 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008022 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011254 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012492 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006964 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008336 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007433 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008989 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006332 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011280 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017795 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016453 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012666 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010949 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009951 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013058 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009166 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007036 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007015 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007434 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009290 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009942 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010572 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012666 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019770 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015983 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019200 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017471 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021144 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008534 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009687 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011816 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014134 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010924 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012996 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006768 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007491 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006119 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010572 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019770 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019200 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021144 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006180 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012791 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012005 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015172 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011243 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009213 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020231 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022252 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007463 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008022 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011254 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012492 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006964 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008336 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007433 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008989 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006332 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006180 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012791 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012005 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015172 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011243 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009213 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006444 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007443 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008122 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009687 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014134 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012996 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011991 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022402 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021983 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024917 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010356 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011559 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006768 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007491 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015983 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006691 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008534 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011816 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007784 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017471 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009057 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.006085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5718 %
Double Excitation Contribution (+/-): 0.6292 % / 1.7990 %
||T1||/||T2|| : 6.3390
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 | 40 | | 0.590992 |
| 2 3 | 2 1 | 41 | | -0.337919 |
| 3 2 | 1 1 | 25 | | -0.590992 |
| 3 2 | 2 1 | 26 | | 0.337919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006927 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006927 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007605 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007605 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007605 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007605 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006296 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006637 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007661 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008344 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013115 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023568 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022857 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025832 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011640 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018346 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016941 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009887 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011067 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010712 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006746 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009581 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009238 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012653 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007936 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008721 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006597 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007233 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007654 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009581 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010248 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020840 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022920 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007680 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008246 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011554 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012831 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007173 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008583 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007645 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009239 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006493 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011640 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018346 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016941 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013530 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010712 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009581 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012653 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008721 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006597 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007233 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.007654 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.009581 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010248 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010970 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013530 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020449 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016868 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019828 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018402 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021753 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009034 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009959 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012402 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014465 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011410 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013300 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006463 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007169 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006296 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010970 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020449 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019828 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021753 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007711 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013384 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012007 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014988 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010924 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008871 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.020840 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.022920 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007680 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008246 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011554 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012831 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007173 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008583 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007645 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009239 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006493 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007711 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013384 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012007 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014988 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010924 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008871 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006637 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007661 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008344 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009959 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014465 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013300 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013115 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023568 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022857 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025832 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009887 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011067 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006463 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007169 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016868 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006746 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009034 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012402 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007936 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018402 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009238 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.006233
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390052 10.613848
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.698522701359707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6889 %
Double Excitation Contribution (+/-): 0.5951 % / 1.7160 %
||T1||/||T2|| : 6.5014
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 | 40 | | 0.575778 |
| 2 3 | 2 1 | 41 | | -0.353537 |
| 3 2 | 1 1 | 25 | | 0.575778 |
| 3 2 | 2 1 | 26 | | -0.353537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006723 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006723 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007374 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007484 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007484 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007374 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006115 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006439 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007439 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008118 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011974 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022380 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021965 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024902 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011276 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017792 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016449 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010347 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011551 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010939 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006685 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009944 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009048 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013049 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007781 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009163 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007033 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.007004 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.007422 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.009278 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009929 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.020210 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.022228 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007455 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008011 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011247 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012485 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006962 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008334 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007429 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008985 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006329 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011276 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017792 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016449 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012651 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010939 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009944 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013049 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009163 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007033 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.007004 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.007422 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.009278 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009929 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010559 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012651 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019747 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015966 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019180 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017457 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021129 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008530 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009682 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011813 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014131 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010921 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012992 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006764 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007486 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006115 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010559 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019747 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019180 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021129 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006172 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012782 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011999 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015165 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011241 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009211 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020210 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022228 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007455 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008011 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011247 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012485 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006962 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008334 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007429 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008985 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006329 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006172 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012782 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011999 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015165 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011241 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009211 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006439 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007439 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008118 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009682 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014131 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012992 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011974 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022380 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021965 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024902 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010347 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011551 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006764 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007486 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015966 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006685 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008530 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011813 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007781 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017457 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009048 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.006081
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7701643714
Total MP2 energy: -107.0788060052
Total CC2 energy: -107.0822105813
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2312615 | 6.29294 | 50756.024 | 92.85 |
| ^1A1 | 2 | 0.3126872 | 8.50865 | 68626.897 | 92.81 |
| ^1A1 | 3 | 0.3605163 | 9.81015 | 79124.181 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2301893 | 6.26377 | 50520.722 | 97.28 |
| ^3A1 | 2 | 0.3099522 | 8.43423 | 68026.639 | 97.21 |
| ^3A1 | 3 | 0.3584007 | 9.75258 | 78659.868 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2953593 | 8.03713 | 64823.866 | 93.28 |
| ^1B1 | 2 | 0.3039374 | 8.27056 | 66706.544 | 92.79 |
| ^1B1 | 3 | 0.3761792 | 10.23636 | 82561.800 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2937251 | 7.99267 | 64465.204 | 97.66 |
| ^3B1 | 2 | 0.3028436 | 8.24079 | 66466.476 | 97.22 |
| ^3B1 | 3 | 0.3742228 | 10.18312 | 82132.415 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2953593 | 8.03713 | 64823.866 | 93.28 |
| ^1B2 | 2 | 0.3039374 | 8.27056 | 66706.544 | 92.79 |
| ^1B2 | 3 | 0.3761792 | 10.23636 | 82561.800 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2937251 | 7.99267 | 64465.204 | 97.66 |
| ^3B2 | 2 | 0.3028436 | 8.24079 | 66466.476 | 97.22 |
| ^3B2 | 3 | 0.3742228 | 10.18312 | 82132.415 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3661028 | 9.96216 | 80350.269 | 93.28 |
| ^1A2 | 2 | 0.3673673 | 9.99657 | 80627.811 | 93.46 |
| ^1A2 | 3 | 0.4450767 | 12.11115 | 97683.047 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3639754 | 9.90427 | 79883.363 | 97.65 |
| ^3A2 | 2 | 0.3670719 | 9.98853 | 80562.959 | 97.54 |
| ^3A2 | 3 | 0.4437637 | 12.07542 | 97394.871 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8509491155
2 ^1A1 -106.7695234293
3 ^1A1 -106.7216942814
1 ^3A1 -106.8520212316
2 ^3A1 -106.7722584046
3 ^3A1 -106.7238098475
1 ^1B1 -106.7868513121
2 ^1B1 -106.7782732023
3 ^1B1 -106.7060313366
1 ^3B1 -106.7884854978
2 ^3B1 -106.7793670296
3 ^3B1 -106.7079877596
1 ^1B2 -106.7868513121
2 ^1B2 -106.7782732023
3 ^1B2 -106.7060313366
1 ^3B2 -106.7884854978
2 ^3B2 -106.7793670296
3 ^3B2 -106.7079877596
1 ^1A2 -106.7161078134
2 ^1A2 -106.7148432392
3 ^1A2 -106.6371338649
1 ^3A2 -106.7182351931
2 ^3A2 -106.7151387269
3 ^3A2 -106.6384468941
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0822105813
Total CCSD energy: -107.0804474715
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2675213 | 7.27963 | 58714.143 | 95.50 |
| ^1A1 | 2 | 0.3515601 | 9.56644 | 77158.527 | 95.61 |
| ^1A1 | 3 | 0.4046649 | 11.01149 | 88813.672 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2640782 | 7.18593 | 57958.463 | 98.43 |
| ^3A1 | 2 | 0.3464534 | 9.42748 | 76037.729 | 98.47 |
| ^3A1 | 3 | 0.3817270 | 10.38732 | 83779.387 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3217741 | 8.75592 | 70621.248 | 95.47 |
| ^1B1 | 2 | 0.3404469 | 9.26403 | 74719.466 | 95.60 |
| ^1B1 | 3 | 0.4048867 | 11.01753 | 88862.353 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3176394 | 8.64341 | 69713.795 | 98.56 |
| ^3B1 | 2 | 0.3382025 | 9.20296 | 74226.865 | 98.48 |
| ^3B1 | 3 | 0.4020698 | 10.94088 | 88244.129 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3217741 | 8.75592 | 70621.248 | 95.47 |
| ^1B2 | 2 | 0.3404469 | 9.26403 | 74719.466 | 95.60 |
| ^1B2 | 3 | 0.4048867 | 11.01753 | 88862.353 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3176394 | 8.64341 | 69713.795 | 98.56 |
| ^3B2 | 2 | 0.3382025 | 9.20296 | 74226.865 | 98.48 |
| ^3B2 | 3 | 0.4020698 | 10.94088 | 88244.129 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3926619 | 10.68487 | 86179.331 | 95.55 |
| ^1A2 | 2 | 0.3941126 | 10.72435 | 86497.710 | 95.76 |
| ^1A2 | 3 | 0.4754112 | 12.93660 | 104340.690 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3887712 | 10.57900 | 85325.425 | 98.64 |
| ^3A2 | 2 | 0.3935822 | 10.70992 | 86381.303 | 98.56 |
| ^3A2 | 3 | 0.4726879 | 12.86249 | 103742.999 | 98.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8129261501
2 ^1A1 -106.7288873517
3 ^1A1 -106.6757826020
1 ^3A1 -106.8163692821
2 ^3A1 -106.7339940821
3 ^3A1 -106.6987204948
1 ^1B1 -106.7586733844
2 ^1B1 -106.7400005307
3 ^1B1 -106.6755607949
1 ^3B1 -106.7628080461
2 ^3B1 -106.7422449886
3 ^3B1 -106.6783776309
1 ^1B2 -106.7586733844
2 ^1B2 -106.7400005307
3 ^1B2 -106.6755607949
1 ^3B2 -106.7628080461
2 ^3B2 -106.7422449886
3 ^3B2 -106.6783776309
1 ^1A2 -106.6877855422
2 ^1A2 -106.6863349003
3 ^1A2 -106.6050363031
1 ^3A2 -106.6916762276
2 ^3A2 -106.6868652904
3 ^3A2 -106.6077595828
Total SCF energy: -106.7701643714
Total RSTAR energy: -107.0804474715
Total CC3 energy: -107.0885744482
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2651917 | 7.21623 | 58202.839 | 92.11 |
| ^1A1 | 2 | 0.3500618 | 9.52567 | 76829.684 | 92.29 |
| ^1A1 | 3 | 0.4025631 | 10.95430 | 88352.383 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2626894 | 7.14814 | 57653.665 | 97.07 |
| ^3A1 | 2 | 0.3459315 | 9.41327 | 75923.187 | 97.13 |
| ^3A1 | 3 | 0.3837896 | 10.44345 | 84232.073 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3215173 | 8.74893 | 70564.901 | 92.64 |
| ^1B1 | 2 | 0.3392744 | 9.23213 | 74462.130 | 92.37 |
| ^1B1 | 3 | 0.4055274 | 11.03496 | 89002.967 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3184470 | 8.66538 | 69891.029 | 97.53 |
| ^3B1 | 2 | 0.3374551 | 9.18262 | 74062.841 | 97.22 |
| ^3B1 | 3 | 0.4030460 | 10.96744 | 88458.376 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3215173 | 8.74893 | 70564.901 | 92.64 |
| ^1B2 | 2 | 0.3392744 | 9.23213 | 74462.130 | 92.37 |
| ^1B2 | 3 | 0.4055274 | 11.03496 | 89002.967 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3184470 | 8.66538 | 69891.029 | 97.53 |
| ^3B2 | 2 | 0.3374551 | 9.18262 | 74062.841 | 97.22 |
| ^3B2 | 3 | 0.4030460 | 10.96744 | 88458.376 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3932973 | 10.70216 | 86318.785 | 92.92 |
| ^1A2 | 2 | 0.3948091 | 10.74330 | 86650.585 | 93.11 |
| ^1A2 | 3 | 0.4757303 | 12.94528 | 104410.742 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3900517 | 10.61385 | 85606.463 | 97.69 |
| ^3A2 | 2 | 0.3944087 | 10.73241 | 86562.706 | 97.57 |
| ^3A2 | 3 | 0.4733921 | 12.88165 | 103897.561 | 97.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8233827977
2 ^1A1 -106.7385126483
3 ^1A1 -106.6860113670
1 ^3A1 -106.8258850214
2 ^3A1 -106.7426429503
3 ^3A1 -106.7047848824
1 ^1B1 -106.7670570997
2 ^1B1 -106.7493000187
3 ^1B1 -106.6830470897
1 ^3B1 -106.7701274852
2 ^3B1 -106.7511193099
3 ^3B1 -106.6855284285
1 ^1B2 -106.7670570997
2 ^1B2 -106.7493000187
3 ^1B2 -106.6830470897
1 ^3B2 -106.7701274852
2 ^3B2 -106.7511193099
3 ^3B2 -106.6855284285
1 ^1A2 -106.6952771233
2 ^1A2 -106.6937653299
3 ^1A2 -106.6128440987
1 ^3A2 -106.6985227014
2 ^3A2 -106.6941657340
3 ^3A2 -106.6151823236
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15905.893 1600.551
Date and time (Linux) : Wed Oct 9 17:14:40 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 25 minutes 8 seconds
Total wall time used in DALTON: 26 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 17:14:40 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink