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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:12:46 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299
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 0.97 seconds
Total CPU time used in HERMIT: 1.01 seconds
Total wall time used in HERMIT: 0.25 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
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:47 2019
Host name : nazare078.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
-Implicit frozen core calculation
-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 -106.783669840 1.81D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.969973
@ MULPOP Li 0.82; F -0.82;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.890087331 7.74D-01 -1.06D-01 4 1 1 0
Virial theorem: -V/T = 2.005800
@ MULPOP Li 0.35; F -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.910841463 1.30D-01 -2.08D-02 4 1 1 0
Virial theorem: -V/T = 1.993030
@ MULPOP Li 0.38; F -0.38;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.912669880 2.79D-02 -1.83D-03 4 1 1 0
Virial theorem: -V/T = 1.994354
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 5 -106.912841832 6.79D-03 -1.72D-04 4 1 1 0
Virial theorem: -V/T = 1.994299
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 6 -106.912853518 1.38D-03 -1.17D-05 4 1 1 0
Virial theorem: -V/T = 1.994320
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 7 -106.912853936 2.10D-04 -4.18D-07 4 1 1 0
Virial theorem: -V/T = 1.994325
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 8 -106.912853941 2.57D-05 -5.77D-09 4 1 1 0
Virial theorem: -V/T = 1.994324
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 9 -106.912853942 4.55D-06 -9.01D-11 4 1 1 0
Virial theorem: -V/T = 1.994324
@ MULPOP Li 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 10 -106.912853942 6.48D-07 -2.20D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.912853941516 6.48D-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 -26.12788363 -2.40042482 -1.41354378 -0.53271385 0.00647868
0.06090641 0.11338427 0.19214914 0.23647883 0.30617592
0.38968115 0.57337843 0.74365048 0.75237096 0.77189114
0.99013400 1.16073159 1.31407888 1.59202538 2.20016201
2.56704661 3.34452979 3.95182011 4.70258319
2 B1 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351
0.73412529 0.77191562 0.93769799 0.99941113 1.33702584
2.80687713 4.39764084 7.50748861 7.51627852 9.19497501
9.48327560
3 B2 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351
0.73412529 0.77191562 0.93769799 0.99941113 1.33702584
2.80687713 4.39764084 7.50748861 7.51627852 9.19497501
9.48327560
4 A2 0.23647883 0.74365048 0.77189114 2.56704661 7.50442131
9.11814162
E(LUMO) : 0.00647868 au (symmetry 1)
- E(HOMO) : -0.52145054 au (symmetry 3)
------------------------------------------
gap : 0.52792922 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.583 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.912853941516
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.651984376298
@ Final gradient norm: 0.000000648249
Date and time (Linux) : Wed Oct 9 17:12:47 2019
Host name : nazare078.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 0.0000 0.9778 0.1227 -0.0461 0.0298 0.0054 -0.0494
2 Li :s 0.0006 -0.0008 -0.3840 0.7349 -0.2348 -0.1886 -0.8507
3 Li :s 0.0030 -0.0263 0.0461 -0.1303 0.4841 0.2026 -0.9749
4 Li :s -0.0001 -0.0017 0.1854 -0.3615 -1.1896 -0.7216 2.7899
5 Li :pz 0.0048 -0.1165 -0.4962 1.2623 0.1722 -0.3868 0.7948
6 Li :pz -0.0027 0.0620 0.2576 -0.7122 -0.0151 1.0004 0.3905
7 Li :pz -0.0018 0.0446 0.1902 -0.4810 0.4061 -1.1348 -0.7697
8 Li :dxx -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363
9 Li :dyy -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363
10 Li :dzz 0.0001 -0.0032 -0.0192 0.0582 -0.0277 -0.0416 0.1006
11 Li :dxx -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919
12 Li :dyy -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919
13 Li :dzz -0.0003 0.0042 0.0215 -0.0709 0.0519 0.1535 -0.4639
14 Li :fxxz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201
15 Li :fyyz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201
16 Li :fzzz 0.0001 0.0009 -0.0016 0.0009 0.0015 -0.0282 -0.0209
17 F :s 0.9946 -0.0021 0.0080 0.0034 -0.0001 -0.0054 0.0070
18 F :s -0.0182 0.0929 -0.9408 -0.0376 0.0264 0.0359 0.0185
19 F :s 0.0070 -0.0041 -0.0143 0.0304 -0.0036 0.0058 0.0022
20 F :s -0.0027 0.0211 0.1365 -0.3945 0.0539 0.1023 -0.1702
21 F :pz -0.0005 -0.0531 0.0322 -0.9477 0.0021 0.0241 -0.0120
22 F :pz -0.0000 -0.0008 0.0279 -0.0217 0.0032 0.0259 -0.0101
23 F :pz 0.0009 0.0023 -0.0266 0.0385 -0.0099 -0.0599 0.1144
27 F :dxx 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043
28 F :dyy 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043
29 F :dzz 0.0029 0.0019 -0.0184 0.0336 -0.0017 0.0039 0.0009
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0858 0.0000 0.0557 -0.1195 -0.1764 -0.0000 0.0137
2 Li :s 0.7826 0.0000 0.0401 0.4096 -0.4368 -0.0000 0.1277
3 Li :s 0.4828 -0.0000 0.2044 0.1227 0.6995 0.0000 -0.5223
4 Li :s -1.5090 -0.0000 0.4143 1.7119 1.1062 0.0000 -0.2664
5 Li :pz -0.8836 -0.0000 1.6899 -0.6615 2.2367 0.0000 0.1974
6 Li :pz 1.9458 0.0000 -2.5783 1.1702 -2.6169 -0.0000 0.4892
7 Li :pz -0.4040 0.0000 -0.0305 -0.0282 -0.4157 -0.0000 -0.2494
8 Li :dxx -0.0901 0.1264 -0.1571 0.0985 0.3746 0.5898 0.1618
9 Li :dyy -0.0901 -0.1264 -0.1571 0.0985 0.3746 -0.5898 0.1618
10 Li :dzz -0.0353 -0.0000 0.1540 0.3926 -0.0546 0.0000 -0.2027
11 Li :dxx 0.4053 -0.5848 0.1323 -0.6506 -0.5577 -0.3775 -0.0175
12 Li :dyy 0.4053 0.5848 0.1323 -0.6506 -0.5577 0.3775 -0.0175
13 Li :dzz -0.2171 -0.0000 -0.8456 -0.8943 -0.0662 -0.0000 0.4182
14 Li :fxxz -0.0848 0.0214 0.0553 -0.1158 0.2310 -0.2955 -0.4884
15 Li :fyyz -0.0848 -0.0214 0.0553 -0.1158 0.2310 0.2955 -0.4884
16 Li :fzzz -0.0928 -0.0000 0.0866 -0.0984 0.2833 0.0000 0.2033
17 F :s -0.0081 -0.0000 0.0319 0.0174 0.0149 0.0000 -0.0000
18 F :s -0.1240 -0.0000 0.2704 0.1193 -0.1536 0.0000 0.0597
19 F :s -0.0499 -0.0000 -0.1053 0.0050 0.1094 0.0000 -0.0864
20 F :s 0.3594 0.0000 0.3559 -0.4105 -1.3024 -0.0000 0.0422
21 F :pz 0.0220 0.0000 0.2023 0.0164 0.2164 -0.0000 -0.1322
22 F :pz 0.0785 -0.0000 -0.1322 -0.0356 -0.1431 0.0000 0.0738
23 F :pz -0.0029 -0.0000 0.3909 0.3137 0.0754 0.0000 -0.3999
24 F :dxx -0.0039 -0.0000 -0.0132 -0.0017 0.0092 -0.0014 -0.0081
25 F :dyy -0.0039 0.0000 -0.0132 -0.0017 0.0092 0.0014 -0.0081
26 F :dzz -0.0036 0.0000 -0.0112 -0.0000 0.0054 -0.0000 -0.0065
27 F :dxx -0.0343 -0.0065 -0.0719 0.0110 0.0895 0.0080 -0.0763
28 F :dyy -0.0343 0.0065 -0.0719 0.0110 0.0895 -0.0080 -0.0763
29 F :dzz -0.0482 -0.0000 -0.0832 -0.0020 0.0931 0.0000 -0.0510
32 F :fzzz -0.0049 -0.0000 0.0093 0.0020 0.0105 -0.0000 -0.0038
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000
2 Li :px 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 0.0000
3 Li :px 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 0.0000
4 Li :dxz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000
5 Li :dxz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000
6 Li :fxxx 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041
7 Li :fxyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124
8 Li :fxzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000
9 F :px -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 0.0000
10 F :px -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 -0.0000
11 F :px -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000
13 F :dxz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000
14 F :fxxx 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001
15 F :fxyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002
16 F :fxzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.0124 6.5158 -3.5489 -4.7237
2 Li :px 0.2387 -2.6759 2.0243 2.4608
3 Li :px -1.1360 -2.7147 1.3269 1.8169
4 Li :dxz -1.4585 1.4806 -1.2863 -1.1935
5 Li :dxz 0.3412 -0.2984 -0.3737 0.1637
6 Li :fxxx -0.2458 -0.3693 0.0024 0.1107
7 Li :fxyy -0.2458 -0.3693 0.0024 0.1107
8 Li :fxzz -0.9321 0.4140 -0.7515 -0.3290
9 F :px 0.2223 -0.3156 -0.1432 -0.3067
10 F :px 0.0196 -0.0708 -1.6517 0.1140
11 F :px 1.1754 -1.2630 3.5431 1.7188
12 F :dxz 0.0070 -0.0193 0.0114 0.0026
13 F :dxz -0.0592 0.0175 0.0594 -1.1445
14 F :fxxx -0.0032 0.0063 0.1085 -0.0171
15 F :fxyy -0.0032 0.0063 0.1085 -0.0171
16 F :fxzz -0.0020 0.0060 0.1083 -0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000
2 Li :py 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 -0.0000
3 Li :py 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 -0.0000
4 Li :dyz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000
5 Li :dyz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000
6 Li :fxxy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124
7 Li :fyyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041
8 Li :fyzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000
9 F :py -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 -0.0000
10 F :py -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 0.0000
11 F :py -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000
13 F :dyz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000
14 F :fxxy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002
15 F :fyyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001
16 F :fyzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.0124 6.5158 -3.5489 -4.7237
2 Li :py 0.2387 -2.6759 2.0243 2.4608
3 Li :py -1.1360 -2.7147 1.3269 1.8169
4 Li :dyz -1.4585 1.4806 -1.2863 -1.1935
5 Li :dyz 0.3412 -0.2984 -0.3737 0.1637
6 Li :fxxy -0.2458 -0.3693 0.0024 0.1107
7 Li :fyyy -0.2458 -0.3693 0.0024 0.1107
8 Li :fyzz -0.9321 0.4140 -0.7515 -0.3290
9 F :py 0.2223 -0.3156 -0.1432 -0.3067
10 F :py 0.0196 -0.0708 -1.6517 0.1140
11 F :py 1.1754 -1.2630 3.5431 1.7188
12 F :dyz 0.0070 -0.0193 0.0114 0.0026
13 F :dyz -0.0592 0.0175 0.0594 -1.1445
14 F :fxxy -0.0032 0.0063 0.1085 -0.0171
15 F :fyyy -0.0032 0.0063 0.1085 -0.0171
16 F :fyzz -0.0020 0.0060 0.1083 -0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2528 -1.1797 0.8461 -0.2752 0.0610 0.1004
2 Li :dxy 1.1696 0.7551 -0.4920 0.0931 -0.0372 -0.0319
3 Li :fxyz -0.0429 0.5911 0.8085 -0.2972 0.0236 0.1115
4 F :dxy 0.0000 0.0028 0.0147 -0.0084 -0.0287 1.1699
5 F :dxy 0.0130 -0.0160 -0.0013 1.0669 0.0029 -0.6348
6 F :fxyz -0.0010 0.0014 0.0007 -0.0029 1.0008 0.0308
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 17:12:47 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1279
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4004
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.1865641254187693
Iter. 1: Coupled cluster CC2 energy : -107.1864286354727085
Iter. 2: Coupled cluster CC2 energy : -107.1891879290891865
Iter. 3: Coupled cluster CC2 energy : -107.1900445072228649
Iter. 4: Coupled cluster CC2 energy : -107.1899168674469820
Iter. 5: Coupled cluster CC2 energy : -107.1899057950183760
Iter. 6: Coupled cluster CC2 energy : -107.1899228111883957
Iter. 7: Coupled cluster CC2 energy : -107.1899239186205079
Iter. 8: Coupled cluster CC2 energy : -107.1899231620969459
Iter. 9: Coupled cluster CC2 energy : -107.1899231904405667
Iter. 10: Coupled cluster CC2 energy : -107.1899231920021975
CC2 energy converged to within 0.10D-07 is -107.189923192002
Final 2-norm of the CC vector function: 5.87502129D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total MP2 energy: -107.1865641254
Total CC2 energy: -107.1899231920
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2426446675 6.6026972732
2 0.3240034446 8.8165822160
3 0.3303213322 8.9885006843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.947278524527349
@@ 1 2 -106.865919747413827
@@ 1 3 -106.859601859765007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6773 %
Double Excitation Contribution : 7.3227 %
||T1||/||T2|| : 3.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.843513 |
| 1 1 | 2 2 | 30 | | 0.302565 |
| 1 1 | 3 2 | 31 | | 0.277380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063220 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062635 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.064732 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.061382 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062635 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.064732 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.061382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192538
Printed all double excitations greater than 0.054121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6977 %
Double Excitation Contribution : 7.3023 %
||T1||/||T2|| : 3.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.246685 |
| 1 1 | 2 2 | 30 | | -0.832904 |
| 1 1 | 3 2 | 31 | | 0.304619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.071597 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.056429 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.068631 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.056429 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.068631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2727 %
Double Excitation Contribution : 6.7273 %
||T1||/||T2|| : 3.7235
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 | 57 | | -0.607542 |
| 2 2 | 2 1 | 58 | | 0.287800 |
| 3 3 | 1 1 | 72 | | 0.607542 |
| 3 3 | 2 1 | 73 | | -0.287800 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062481 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057296 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062481 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051874
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419029536 6.5825142120
2 0.3211696466 8.7394706502
3 0.3243153412 8.8250693559
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.948020238401241
@@ 1 2 -106.868753545402782
@@ 1 3 -106.865607850754657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0670 %
Double Excitation Contribution (+/-): 1.0638 % / 1.8691 %
||T1||/||T2|| : 5.7529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.857933 |
| 1 1 | 2 2 | 30 | | 0.317833 |
| 1 1 | 3 2 | 31 | | 0.280455 |
| 1 1 | 4 2 | 32 | | -0.201204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.008620 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.008601 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.014250 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.008639 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008400 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.007514 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008138 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010961 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.012011 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.013660 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009763 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.008364 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009874 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010287 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.031552 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021343 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.008516 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.023248 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014173 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.016076 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.021104 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.011182 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007985 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.010460 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007388 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008055 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007367 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008566 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008136 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007385 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008794 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016748 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.019507 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.027474 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.031867 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029944 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.032868 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.027758 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.031207 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.013141 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015138 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.019598 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021101 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.023566 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.025119 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.007774 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.007835 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.008050 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.010561 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.010130 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.011606 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.008849 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.010539 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007345 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.008544 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009077 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.008484 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.010416 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007918 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008604 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.009878 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.011519 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007300 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007694 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007218 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008794 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016748 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.019507 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.027474 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.031867 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029944 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.032868 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.027758 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.031207 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.013141 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015138 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.019598 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021101 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.023566 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.025119 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.007774 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.007835 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.008050 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.010561 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.010130 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.011606 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.008849 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.010539 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007345 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.008544 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009077 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.008484 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.010416 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007918 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008604 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.009878 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.011519 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007300 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007694 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.006850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1993 %
Double Excitation Contribution (+/-): 1.0695 % / 1.7311 %
||T1||/||T2|| : 5.8912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.235022 |
| 1 1 | 2 2 | 30 | | -0.787811 |
| 1 1 | 3 2 | 31 | | 0.305391 |
| 1 1 | 6 2 | 34 | | -0.202280 |
| 2 2 | 1 1 | 57 | | -0.208907 |
| 3 3 | 1 1 | 72 | | -0.208907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 1 | 34 2 | (+) 563 | -0.007214 |
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.007935 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.012987 |
| 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.007555 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.007991 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.006963 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007396 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009992 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010746 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.012528 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.008265 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.007586 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.009981 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006831 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010270 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029807 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.018814 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.009623 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019783 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016328 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015770 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.018274 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008960 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.007353 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010509 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007147 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007806 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007147 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008182 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006873 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008894 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.010331 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010246 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.009768 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.008564 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.009444 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.006976 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007290 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.017665 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015176 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025379 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.025855 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.028754 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.032000 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.022736 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.024790 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.013290 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015245 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015795 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017434 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.022951 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.024537 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.007115 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.007188 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.009401 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.010239 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.011281 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011485 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.009053 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009944 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006832 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008639 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009203 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.006892 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007441 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008182 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006873 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008894 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.010331 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010246 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.009768 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.008564 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.009444 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.006976 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007290 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.017665 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015176 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025379 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.025855 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.028754 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.032000 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.022736 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.024790 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.013290 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015245 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015795 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017434 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.022951 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.024537 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.007115 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.007188 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.009401 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.010239 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.011281 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011485 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.009053 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009944 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006832 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008639 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009203 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.006892 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007441 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.008545 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007394 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.007010 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | 0.008481 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.008446 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.007890 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.007415 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.008446 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.007890 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.007415 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.008545 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.007394 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.007010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.006694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6421 %
Double Excitation Contribution (+/-): 0.8951 % / 1.4629 %
||T1||/||T2|| : 6.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | -0.299861 |
| 2 2 | 1 1 | 57 | | 0.555063 |
| 2 2 | 2 1 | 58 | | -0.303722 |
| 3 3 | 1 1 | 72 | | 0.555063 |
| 3 3 | 2 1 | 73 | | -0.303722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.011478 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.007330 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007497 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.006213 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007006 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006347 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006589 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006867 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.006636 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009056 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.013087 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.006959 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012685 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010542 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.013183 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.008051 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009638 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.006393 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009448 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009219 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006446 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016173 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.018581 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006279 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008515 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010715 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011099 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010588 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010684 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007936 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008213 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008623 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009547 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010044 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010535 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006347 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006589 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006867 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.006636 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009056 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.013087 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.006959 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012685 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010542 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.013183 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.008051 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009638 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.006393 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009448 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009219 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006446 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016173 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.018581 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006279 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008515 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010715 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011099 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010588 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.010684 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.007936 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008213 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008623 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009547 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010044 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010535 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.015727 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023256 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019700 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009933 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.013931 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018690 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008852 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009145 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007949 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009241 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022677 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.022677 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013604 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.020688 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020180 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016985 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016986 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008163 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008955 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010622 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012065 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014599 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016365 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.022677 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013604 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017090 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009989 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007641 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010189 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007843 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006874 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006378 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007995 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020688 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020180 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009989 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007641 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016985 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016986 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010189 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007843 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008163 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008955 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010622 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012065 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006874 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014599 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016365 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006378 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007995 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.015727 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023256 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019700 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009933 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.013931 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018690 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008852 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009145 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007949 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009241 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006348 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006348 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006348 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.006142
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617609414 7.1228775476
2 0.3126873648 8.5086560223
3 0.3430784267 9.3356388825
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.928162250600394
@@ 2 2 -106.877235827159424
@@ 2 3 -106.846844765323198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8979 %
Double Excitation Contribution : 7.1021 %
||T1||/||T2|| : 3.6167
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 | 31 | | 0.843869 |
| 1 2 | 2 1 | 32 | | 0.310021 |
| 1 2 | 3 1 | 33 | | 0.268086 |
| 1 2 | 4 1 | 34 | | -0.196808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073322 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071955 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.068898 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.054501 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060885 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.062193 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.058726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053300
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 : 92.6709 %
Double Excitation Contribution : 7.3291 %
||T1||/||T2|| : 3.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.860669 |
| 2 1 | 2 2 | 17 | | -0.398549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064666 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.071066 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059374 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062360 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069774 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058587 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.067755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0582 %
Double Excitation Contribution : 6.9418 %
||T1||/||T2|| : 3.6614
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 | 31 | | -0.257712 |
| 1 2 | 2 1 | 32 | | 0.830763 |
| 1 2 | 3 1 | 33 | | -0.312063 |
| 1 2 | 4 1 | 34 | | -0.197780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.057056 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063290 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.078424 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.057795 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.056933 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054680 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.066189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192933
Printed all double excitations greater than 0.052695
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2607276992 7.0947615962
2 0.3115508332 8.4777294238
3 0.3408749640 9.2756796117
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.929195492836627
@@ 2 2 -106.878372358779146
@@ 2 3 -106.849048228047792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4962 %
Double Excitation Contribution (+/-): 0.7825 % / 1.7214 %
||T1||/||T2|| : 6.2401
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 | 31 | | 0.855470 |
| 1 2 | 2 1 | 32 | | 0.330936 |
| 1 2 | 3 1 | 33 | | 0.268044 |
| 1 2 | 4 1 | 34 | | -0.216635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032984 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035821 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1346 %
Double Excitation Contribution (+/-): 1.0108 % / 1.8546 %
||T1||/||T2|| : 5.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.872825 |
| 2 1 | 2 2 | 17 | | -0.418802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.035591 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.035298 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.034239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.8007 % / 1.7448 %
||T1||/||T2|| : 6.1876
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 | 31 | | -0.288653 |
| 1 2 | 2 1 | 32 | | 0.831462 |
| 1 2 | 3 1 | 33 | | -0.317967 |
| 1 2 | 4 1 | 34 | | -0.219699 |
| 1 2 | 6 1 | 36 | | 0.203855 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.036135 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617609414 7.1228775476
2 0.3126873648 8.5086560223
3 0.3430784267 9.3356388825
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.928162250600394
@@ 3 2 -106.877235827159424
@@ 3 3 -106.846844765323198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8979 %
Double Excitation Contribution : 7.1021 %
||T1||/||T2|| : 3.6167
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 | 37 | | 0.843869 |
| 1 3 | 2 1 | 38 | | 0.310021 |
| 1 3 | 3 1 | 39 | | 0.268086 |
| 1 3 | 4 1 | 40 | | -0.196808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060885 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.062193 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.058726 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073322 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071955 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.068898 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.054501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053300
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 : 92.6709 %
Double Excitation Contribution : 7.3291 %
||T1||/||T2|| : 3.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.860669 |
| 3 1 | 2 2 | 17 | | -0.398549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062360 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069774 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058587 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064666 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.071066 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059374 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.067755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0582 %
Double Excitation Contribution : 6.9418 %
||T1||/||T2|| : 3.6614
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 | 37 | | -0.257712 |
| 1 3 | 2 1 | 38 | | 0.830763 |
| 1 3 | 3 1 | 39 | | -0.312063 |
| 1 3 | 4 1 | 40 | | -0.197780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.057056 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054680 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.066189 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063290 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.078424 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.057795 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.056933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192933
Printed all double excitations greater than 0.052695
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2607276992 7.0947615962
2 0.3115508332 8.4777294238
3 0.3408749640 9.2756796117
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.929195492836627
@@ 3 2 -106.878372358779146
@@ 3 3 -106.849048228047792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4962 %
Double Excitation Contribution (+/-): 0.7825 % / 1.7214 %
||T1||/||T2|| : 6.2401
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 | 37 | | 0.855470 |
| 1 3 | 2 1 | 38 | | 0.330936 |
| 1 3 | 3 1 | 39 | | 0.268044 |
| 1 3 | 4 1 | 40 | | -0.216635 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032984 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035821 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1346 %
Double Excitation Contribution (+/-): 1.0108 % / 1.8546 %
||T1||/||T2|| : 5.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.872825 |
| 3 1 | 2 2 | 17 | | -0.418802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.035298 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.035591 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.034239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.8007 % / 1.7448 %
||T1||/||T2|| : 6.1876
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 | 37 | | -0.288653 |
| 1 3 | 2 1 | 38 | | 0.831462 |
| 1 3 | 3 1 | 39 | | -0.317967 |
| 1 3 | 4 1 | 40 | | -0.219699 |
| 1 3 | 6 1 | 42 | | 0.203855 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032981 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.036135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3303212145 8.9884974800
2 0.3315633999 9.0222990639
3 0.4085343689 11.1167856744
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.859601977520015
@@ 4 2 -106.858359792129974
@@ 4 3 -106.781388823127898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9636 %
Double Excitation Contribution : 7.0364 %
||T1||/||T2|| : 3.6348
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 | 28 | | 0.606542 |
| 2 3 | 2 1 | 29 | | -0.287326 |
| 3 2 | 1 1 | 13 | | 0.606526 |
| 3 2 | 2 1 | 14 | | -0.287318 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.054420 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.054423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192835
Printed all double excitations greater than 0.053052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1817 %
Double Excitation Contribution : 6.8183 %
||T1||/||T2|| : 3.6968
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 | 28 | | -0.608842 |
| 2 3 | 2 1 | 29 | | 0.284582 |
| 3 2 | 1 1 | 13 | | 0.608854 |
| 3 2 | 2 1 | 14 | | -0.284585 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.054229 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.054229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.193061
Printed all double excitations greater than 0.052224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8723 %
Double Excitation Contribution : 7.1277 %
||T1||/||T2|| : 3.6097
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 | 28 | | 0.292829 |
| 2 3 | 2 1 | 29 | | 0.595118 |
| 3 2 | 1 1 | 13 | | 0.292764 |
| 3 2 | 2 1 | 14 | | 0.594990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012476 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012479 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013623 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013110 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013113 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013626 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011680 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.014769 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.021715 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016526 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049811 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045888 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019282 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.029648 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037808 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012060 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011796 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.022923 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.012763 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011697 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.011047 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011574 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011575 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.020043 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027123 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.018496 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010784 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.012824 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019320 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012512 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.011740 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.036151 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024160 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.023720 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.016145 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019629 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022880 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024485 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045583 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043697 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041241 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017746 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026046 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.033067 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011611 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011850 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018543 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023552 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030461 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021931 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.013333 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014733 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.019198 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.012674 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.011605 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027646 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050382 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.022925 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.012767 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011703 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011051 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011577 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023561 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030465 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021933 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.014776 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.021720 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012513 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.011743 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.036162 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024167 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.023726 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027649 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050393 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049825 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045901 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019286 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.029655 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037816 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012061 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011798 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011576 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016532 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.013336 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014736 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.019202 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.016149 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019633 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022884 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.011607 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.020050 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027126 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.018498 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010789 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.012830 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019325 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018549 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.012676 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024487 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045593 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043710 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041253 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017750 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026051 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.033074 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011614 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192741
Printed all double excitations greater than 0.010679
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3283304786 8.9343268022
2 0.3312443716 9.0136178632
3 0.4068115350 11.0699049794
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.861592713357908
@@ 4 2 -106.858678820395582
@@ 4 3 -106.783111657021607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5963 %
Double Excitation Contribution (+/-): 0.7086 % / 1.6951 %
||T1||/||T2|| : 6.3720
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 | 28 | | 0.611409 |
| 2 3 | 2 1 | 29 | | -0.306239 |
| 3 2 | 1 1 | 13 | | 0.611497 |
| 3 2 | 2 1 | 14 | | -0.306285 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006445 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006444 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006815 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006988 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006988 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006814 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006416 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007077 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010663 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015032 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020270 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012884 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010819 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010936 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007530 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008773 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.018302 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019907 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011891 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012464 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011446 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011948 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008600 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009279 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009647 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010574 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.011162 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011614 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014537 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021142 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021191 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023901 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017694 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019772 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009583 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009909 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012439 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013086 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016915 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017801 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007083 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007738 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009236 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007477 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009446 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007848 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010016 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006724 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006642 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007580 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007565 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007031 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007244 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007665 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007335 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010027 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006425 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007032 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007245 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007666 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.007336 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010028 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006426 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014571 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023906 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026996 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022598 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010120 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006415 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007077 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018299 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019904 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011889 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012462 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011444 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011946 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008599 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009277 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009646 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010572 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023903 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026992 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022594 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010661 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015029 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020267 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007082 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007737 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010118 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010816 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010933 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007529 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008772 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.011160 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011612 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012882 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021139 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023897 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019769 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009907 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013084 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017798 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014569 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014534 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009234 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009443 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010014 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006642 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007565 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021188 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007475 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017691 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007846 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009582 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012437 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006723 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.016913 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.006202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4694 %
Double Excitation Contribution (+/-): 0.7402 % / 1.7903 %
||T1||/||T2|| : 6.2062
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 | 28 | | 0.621863 |
| 2 3 | 2 1 | 29 | | -0.292431 |
| 3 2 | 1 1 | 13 | | -0.621731 |
| 3 2 | 2 1 | 14 | | 0.292372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006563 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006564 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006945 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006945 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006947 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006947 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006563 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007242 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010892 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015348 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020690 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013470 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010765 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010815 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007278 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008420 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018704 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020347 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012140 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012718 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011668 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012182 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008783 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009478 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009847 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010791 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.011378 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011839 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015331 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021860 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022123 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.024516 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018378 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020176 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009975 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010074 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012800 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013247 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.017338 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.018084 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006766 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007409 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009429 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007512 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009123 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008017 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009830 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006721 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007367 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007119 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007174 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007386 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007818 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007479 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010227 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006549 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007172 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007384 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007817 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007477 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010225 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006547 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016914 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025286 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027834 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023235 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007734 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011085 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006564 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007243 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018708 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020351 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012143 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012722 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011670 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012185 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008785 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009480 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009849 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010793 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025291 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027840 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023241 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010894 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015351 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020694 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006767 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007411 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007735 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011087 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010767 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010817 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007279 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008421 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.011381 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011841 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013473 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021864 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024521 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020181 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010076 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013249 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018088 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016917 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015334 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009430 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009124 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009832 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007120 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022127 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007514 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018383 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008019 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009977 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012803 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006722 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.017342 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.006363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution (+/-): 0.7972 % / 1.7879 %
||T1||/||T2|| : 6.1387
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 | 28 | | 0.317092 |
| 2 3 | 2 1 | 29 | | 0.597648 |
| 3 2 | 1 1 | 13 | | 0.316969 |
| 3 2 | 2 1 | 14 | | 0.597417 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006563 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006823 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006827 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006566 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.007959 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011686 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007762 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024890 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021920 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009712 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.014930 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018975 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011423 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012357 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006658 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006928 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023137 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013142 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013561 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014641 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011424 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010593 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.006908 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009437 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010392 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.016607 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.018062 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.011313 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012061 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.011291 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011842 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.007443 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.008081 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008931 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009818 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010986 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011444 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013843 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019162 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020271 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021824 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.014560 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019587 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008930 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008942 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.012635 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.013125 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015807 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016589 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008842 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015016 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016446 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012432 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006670 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | 0.006995 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.007362 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.007028 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009602 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015434 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021578 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011426 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012361 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006660 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006930 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015023 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016452 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012435 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007963 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011691 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.016615 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.018072 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.011318 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012066 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.011294 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011846 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015434 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021586 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024902 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021932 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009715 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.014935 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018980 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007766 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006671 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | 0.006997 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.007364 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.007030 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009605 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.007445 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.008083 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008933 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009820 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010989 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011447 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013148 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014646 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010596 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006911 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010397 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008848 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023143 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013844 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019168 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021834 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019597 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008945 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.013129 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016594 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013566 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020281 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011427 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.014568 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008933 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.012639 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009442 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.006431
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.1899231920021975
Iter. 1: Coupled cluster CCSD energy : -107.1811292298467038
Iter. 2: Coupled cluster CCSD energy : -107.1838782422727547
Iter. 3: Coupled cluster CCSD energy : -107.1851509938275484
Iter. 4: Coupled cluster CCSD energy : -107.1850479024761285
Iter. 5: Coupled cluster CCSD energy : -107.1850264353865754
Iter. 6: Coupled cluster CCSD energy : -107.1850216439999883
Iter. 7: Coupled cluster CCSD energy : -107.1850162684536514
Iter. 8: Coupled cluster CCSD energy : -107.1850138085137871
Iter. 9: Coupled cluster CCSD energy : -107.1850141634790816
Iter. 10: Coupled cluster CCSD energy : -107.1850141904690759
Iter. 11: Coupled cluster CCSD energy : -107.1850142500210552
Iter. 12: Coupled cluster CCSD energy : -107.1850142609921335
Iter. 13: Coupled cluster CCSD energy : -107.1850142501564704
Iter. 14: Coupled cluster CCSD energy : -107.1850142417169849
CCSD energy converged to within 0.10D-07 is -107.185014241717
Final 2-norm of the CC vector function: 8.98541985D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.1899231920
Total CCSD energy: -107.1850142417
+--------------------------------------------+
! 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: 8890
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 0.2806766096 7.6375990634
2 0.3570643155 9.7162142758
3 0.3627742056 9.8715882890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.904337632088016
@@ 1 2 -106.827949926251335
@@ 1 3 -106.822240036154270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4803 %
Double Excitation Contribution : 4.5197 %
||T1||/||T2|| : 4.5963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.830193 |
| 1 1 | 2 2 | 30 | | 0.339344 |
| 1 1 | 3 2 | 31 | | 0.286479 |
| 1 1 | 4 2 | 32 | | -0.224561 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.042861 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.042861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5164 %
Double Excitation Contribution : 4.4836 %
||T1||/||T2|| : 4.6156
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 | 57 | | -0.582739 |
| 2 2 | 2 1 | 58 | | 0.335452 |
| 3 3 | 1 1 | 72 | | 0.582739 |
| 3 3 | 2 1 | 73 | | -0.335452 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.042615 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.042615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5769 %
Double Excitation Contribution : 4.4231 %
||T1||/||T2|| : 4.6485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.275126 |
| 1 1 | 2 2 | 30 | | -0.778997 |
| 1 1 | 3 2 | 31 | | 0.349400 |
| 1 1 | 6 2 | 34 | | -0.220471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.046982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042062
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2788541968 7.5880086889
2 0.3462940867 9.4231414416
3 0.3591376930 9.7726337484
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.906160044871683
@@ 1 2 -106.838720155061836
@@ 1 3 -106.825876548720103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution (+/-): 0.4799 % / 1.1393 %
||T1||/||T2|| : 7.7948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.833754 |
| 1 1 | 2 2 | 30 | | 0.355618 |
| 1 1 | 3 2 | 31 | | 0.286812 |
| 1 1 | 4 2 | 32 | | -0.238536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005845 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005836 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.010150 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005927 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008783 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006148 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006679 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006557 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.008469 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.010049 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011018 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008297 |
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.005660 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.007126 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005488 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.006104 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.020698 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.015351 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007271 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.018156 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.013097 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.013526 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018231 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009559 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007065 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.008217 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.006652 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.007414 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.005920 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005782 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007583 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006652 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.005516 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.006874 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006988 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005947 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009603 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008641 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.010733 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015238 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018873 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.017876 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.021597 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.017510 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.021406 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009232 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012176 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.014150 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.017176 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016788 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020506 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005615 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006417 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005482 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007844 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.007297 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.009364 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006585 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.008797 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005420 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005640 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007081 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007218 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008908 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.005483 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.006986 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005427 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006711 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.006988 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.008581 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005896 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006918 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006401 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005127 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.006084 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.006137 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005192 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005651 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009603 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008641 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.010733 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015238 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018873 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.017876 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.021597 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.017510 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.021406 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009232 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012176 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.014150 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.017176 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016788 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020506 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005615 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006417 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005482 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007844 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.007297 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.009364 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006585 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.008797 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005420 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005640 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007081 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007218 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008908 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.005483 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.006986 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005427 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006711 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.006988 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.008581 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005896 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006918 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006401 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005127 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.006084 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.006137 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005192 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.005090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.4720 % / 0.8251 %
||T1||/||T2|| : 8.7233
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 | 57 | | 0.547711 |
| 2 2 | 2 1 | 58 | | -0.368180 |
| 3 3 | 1 1 | 72 | | 0.547711 |
| 3 3 | 2 1 | 73 | | -0.368180 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.005164 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004861 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005797 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.004655 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007683 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.004830 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.004931 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010074 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010704 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006541 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005804 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007036 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.007608 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.004914 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005269 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007061 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007943 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005180 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005558 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.005465 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006702 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.006131 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007318 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007157 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008102 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005153 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.005693 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.005164 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.004861 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005797 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.004655 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007683 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.004830 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.004931 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010074 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010704 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006541 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.005804 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.007036 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.007608 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.004914 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.005269 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007061 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007943 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005180 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005558 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005465 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006702 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.006131 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007318 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007157 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008102 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.005153 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.005693 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009152 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.015723 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014756 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.008916 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.012891 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017302 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.007677 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008253 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005504 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.008844 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010689 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.004790 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.012279 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014420 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007310 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.013899 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.012523 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.012275 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011486 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006188 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007031 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.008375 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.009719 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011132 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013207 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014420 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007310 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014391 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010188 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006047 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010563 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006477 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006465 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006756 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006833 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007979 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013899 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.012523 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010188 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006047 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006888 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | -0.004613 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012275 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011486 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010563 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006477 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | -0.004613 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006277 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006188 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007031 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008375 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009719 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006465 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006756 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011132 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013207 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006833 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007979 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009152 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.015723 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014756 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.008916 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.012891 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017302 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.007677 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008253 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005504 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.008844 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010689 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.004790 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006255 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006817 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004644 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006817 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004644 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006255 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006817 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004644 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006817 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.004556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4407 %
Double Excitation Contribution (+/-): 0.4668 % / 1.0926 %
||T1||/||T2|| : 7.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.297411 |
| 1 1 | 2 2 | 30 | | -0.786475 |
| 1 1 | 3 2 | 31 | | 0.373014 |
| 1 1 | 4 2 | 32 | | 0.206287 |
| 1 1 | 6 2 | 34 | | -0.259114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005374 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009542 |
| 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.005006 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008592 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.005847 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | 0.006135 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006008 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008010 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.008980 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010544 |
| 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | 0.005124 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.006787 |
| 1 1 1 1 | 2 16 2 1 | 30 16 | (-) 451 | 0.006083 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006588 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.007777 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.005602 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006684 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.006630 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.006323 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019389 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.013680 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.007881 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.015905 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.015408 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.013552 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.015937 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007687 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006659 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008671 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.006684 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007878 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.006481 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.006349 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007916 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006095 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.005814 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009086 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006261 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006857 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.007366 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.007544 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006940 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.007766 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.005384 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.006138 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.006131 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007254 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007688 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.010213 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.013492 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.016411 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.017340 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.021583 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.014147 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.017432 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.009588 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.012433 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.010915 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.014002 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.017348 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.020681 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.005339 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.006029 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006860 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008009 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.008639 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.009837 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007557 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.008853 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005433 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005880 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007052 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008021 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009471 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005380 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.005032 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005021 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005097 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.007245 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005918 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007206 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009086 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006261 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006857 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.007366 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.007544 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006940 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.007766 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.005384 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.006138 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.006131 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007254 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007688 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.010213 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.013492 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.016411 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.017340 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.021583 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.014147 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.017432 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.009588 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.012433 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.010915 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.014002 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.017348 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.020681 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.005339 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.006029 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006860 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008009 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.008639 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.009837 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007557 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.008853 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005433 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005880 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007052 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008021 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009471 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005380 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.005032 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005021 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.005097 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.007245 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005918 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.004995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2904761665 7.9042585698
2 0.3493607795 9.5065903983
3 0.3722660856 10.1298754841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.894538075242437
@@ 2 2 -106.835653462237971
@@ 2 3 -106.812748156098237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3261 %
Double Excitation Contribution : 4.6739 %
||T1||/||T2|| : 4.5161
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 | 31 | | 0.834954 |
| 1 2 | 2 1 | 32 | | 0.339036 |
| 1 2 | 3 1 | 33 | | 0.276190 |
| 1 2 | 4 1 | 34 | | -0.224952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048206 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.054449 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.054239 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.052647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5455 %
Double Excitation Contribution : 4.4545 %
||T1||/||T2|| : 4.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.820472 |
| 2 1 | 2 2 | 17 | | -0.477979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.044786 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.043447 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.042788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5167 %
Double Excitation Contribution : 4.4833 %
||T1||/||T2|| : 4.6157
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 | 31 | | -0.280334 |
| 1 2 | 2 1 | 32 | | 0.805180 |
| 1 2 | 3 1 | 33 | | -0.359382 |
| 1 2 | 4 1 | 34 | | -0.207148 |
| 1 2 | 6 1 | 36 | | 0.217741 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.055637 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.046028 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.053464 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.043154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2871229073 7.8130117451
2 0.3470644321 9.4441036076
3 0.3690559231 10.0425225184
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.897891334452382
@@ 2 2 -106.837949809612297
@@ 2 3 -106.815958318617902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4974 %
Double Excitation Contribution (+/-): 0.3694 % / 1.1332 %
||T1||/||T2|| : 8.0963
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 | 31 | | 0.832192 |
| 1 2 | 2 1 | 32 | | 0.363651 |
| 1 2 | 3 1 | 33 | | 0.272684 |
| 1 2 | 4 1 | 34 | | -0.252509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.026392 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.025733 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.025966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.4390 % / 1.0964 %
||T1||/||T2|| : 8.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.818482 |
| 2 1 | 2 2 | 17 | | -0.498048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009475 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009474 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005233 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005742 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006629 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | -0.005827 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.008595 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005847 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009619 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.009811 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.010739 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005538 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007492 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006036 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006034 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006845 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009344 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010071 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017305 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.017059 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021736 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.015196 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.019557 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009952 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012565 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.012851 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.015717 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.017186 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020458 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005527 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006141 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009020 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010420 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015301 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017768 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018506 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021721 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.016451 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.019542 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009724 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012385 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.012783 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.015635 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017061 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020401 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005424 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006140 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011960 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.009092 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010760 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.007139 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007579 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.010760 |
| 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.005642 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010298 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.007808 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012133 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008228 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012933 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008778 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006427 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005744 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.006144 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.005571 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.021315 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.014626 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.007697 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.017227 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.014289 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.013474 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.017108 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.008612 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006813 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.006007 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.005824 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.006154 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005657 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007068 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.008565 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010366 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009449 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011293 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005291 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006286 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009491 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011185 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.010283 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.012397 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010868 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.012829 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005255 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006904 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.008546 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010205 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009290 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.011319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.004956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1104 %
||T1||/||T2|| : 8.1731
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 | 31 | | -0.322713 |
| 1 2 | 2 1 | 32 | | 0.788004 |
| 1 2 | 3 1 | 33 | | -0.365780 |
| 1 2 | 4 1 | 34 | | -0.229299 |
| 1 2 | 6 1 | 36 | | 0.243739 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.025312 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.025902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2904761665 7.9042585698
2 0.3493607795 9.5065903983
3 0.3722660856 10.1298754841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.894538075242437
@@ 3 2 -106.835653462237971
@@ 3 3 -106.812748156098237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3261 %
Double Excitation Contribution : 4.6739 %
||T1||/||T2|| : 4.5161
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 | 37 | | 0.834954 |
| 1 3 | 2 1 | 38 | | 0.339036 |
| 1 3 | 3 1 | 39 | | 0.276190 |
| 1 3 | 4 1 | 40 | | -0.224952 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048206 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.054449 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.054239 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.052647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5455 %
Double Excitation Contribution : 4.4545 %
||T1||/||T2|| : 4.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.820472 |
| 3 1 | 2 2 | 17 | | -0.477979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.043447 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.044786 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.042788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5167 %
Double Excitation Contribution : 4.4833 %
||T1||/||T2|| : 4.6157
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 | 37 | | -0.280334 |
| 1 3 | 2 1 | 38 | | 0.805180 |
| 1 3 | 3 1 | 39 | | -0.359382 |
| 1 3 | 4 1 | 40 | | -0.207148 |
| 1 3 | 6 1 | 42 | | 0.217741 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.043154 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.055637 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.046028 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.053464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2871229073 7.8130117451
2 0.3470644321 9.4441036076
3 0.3690559231 10.0425225184
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.897891334452396
@@ 3 2 -106.837949809612311
@@ 3 3 -106.815958318617902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4974 %
Double Excitation Contribution (+/-): 0.3694 % / 1.1332 %
||T1||/||T2|| : 8.0963
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 | 37 | | 0.832192 |
| 1 3 | 2 1 | 38 | | 0.363651 |
| 1 3 | 3 1 | 39 | | 0.272684 |
| 1 3 | 4 1 | 40 | | -0.252509 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.026392 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.025733 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.025966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.4390 % / 1.0964 %
||T1||/||T2|| : 8.0082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.818482 |
| 3 1 | 2 2 | 17 | | -0.498048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009474 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005233 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005744 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006629 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | -0.005827 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.008595 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005847 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009619 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.009811 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.010739 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005538 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007492 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006036 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006034 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006845 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010420 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017768 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021721 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.019542 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012385 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.015635 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020401 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006140 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009344 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010071 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017305 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017059 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021736 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015196 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.019557 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009952 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012565 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.012851 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.015717 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017186 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020458 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005527 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006141 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011960 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.009092 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010760 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.007139 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007579 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.010760 |
| 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.005642 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006286 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011185 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012397 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012829 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006904 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010205 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011319 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008778 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006427 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005742 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.006144 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.005571 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.021315 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.014626 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.007697 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.017227 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.014289 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.013474 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.017108 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.008612 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006813 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.006007 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.005824 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.006154 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010298 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.007808 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.012133 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008228 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012933 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005657 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007068 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.008565 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010366 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009449 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.011293 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005291 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009491 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.010283 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010868 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005255 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.008546 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009290 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009020 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015301 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.018506 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.016451 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009724 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.012783 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017061 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.004956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1104 %
||T1||/||T2|| : 8.1731
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 | 37 | | -0.322713 |
| 1 3 | 2 1 | 38 | | 0.788004 |
| 1 3 | 3 1 | 39 | | -0.365780 |
| 1 3 | 4 1 | 40 | | -0.229299 |
| 1 3 | 6 1 | 42 | | 0.243739 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.025312 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.025902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.3570618300 9.7161466421
2 0.3584518694 9.7539715402
3 0.4388939305 11.9429113696
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.827952411744874
@@ 4 2 -106.826562372274338
@@ 4 3 -106.746120311241000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3469 %
Double Excitation Contribution : 4.6531 %
||T1||/||T2|| : 4.5267
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 | 28 | | 0.582220 |
| 2 3 | 2 1 | 29 | | -0.335153 |
| 3 2 | 1 1 | 13 | | 0.582219 |
| 3 2 | 2 1 | 14 | | -0.335153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013348 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013348 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014508 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014378 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014378 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014508 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019183 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.027943 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037048 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009190 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017135 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.021693 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022020 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010253 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.017103 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019753 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.008685 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.023992 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016313 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.016982 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014455 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015619 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.017255 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027067 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031595 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.028401 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015667 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.021504 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028650 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012064 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.009806 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010269 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.010408 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012357 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017947 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017773 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018692 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013807 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014953 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008936 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.011389 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012699 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016577 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010592 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008936 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011389 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012699 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016577 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010592 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019766 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032450 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038610 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.035458 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009106 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013275 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020379 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.023992 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.016313 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016982 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014455 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015619 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032450 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038610 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.035458 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019183 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.027943 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037049 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009190 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.012064 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.009806 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010269 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013275 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020379 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.021693 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022020 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010253 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.017103 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019754 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.008685 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.017255 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017135 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.009106 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.010408 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027067 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031595 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.028401 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015667 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.021504 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028650 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019766 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012357 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017947 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017773 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018692 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.013807 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.008628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5787 %
Double Excitation Contribution : 4.4213 %
||T1||/||T2|| : 4.6495
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 | 28 | | -0.584271 |
| 2 3 | 2 1 | 29 | | 0.333467 |
| 3 2 | 1 1 | 13 | | 0.584270 |
| 3 2 | 2 1 | 14 | | -0.333467 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013401 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013401 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014583 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014583 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008489 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008489 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014583 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008489 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014583 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008489 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019143 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.027831 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037017 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009174 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016930 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020309 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.020946 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010003 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.016694 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019390 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.024103 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016361 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.017048 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014511 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015683 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.017319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026853 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031513 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.028363 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015711 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.021602 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028816 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012042 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.009758 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010243 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.010382 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011883 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017249 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017400 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018263 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013796 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015021 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008895 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011408 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012704 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016628 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010616 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008895 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011408 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012704 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016628 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010616 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016930 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.030845 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038056 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.034986 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009049 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017249 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.024103 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016361 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017048 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014511 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015683 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.030845 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038056 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034987 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019143 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.027831 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.037018 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.009174 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012042 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.009758 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010243 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.017249 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020309 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.020946 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.010003 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016694 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.019390 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.017319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.016930 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009049 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.010382 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.026853 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.031513 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.028363 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015711 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.021602 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028816 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.016930 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011883 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.017249 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017400 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018263 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013796 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.015021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.008411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4381 %
Double Excitation Contribution : 4.5619 %
||T1||/||T2|| : 4.5739
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 | 28 | | 0.357024 |
| 2 3 | 2 1 | 29 | | 0.565098 |
| 3 2 | 1 1 | 13 | | 0.356999 |
| 3 2 | 2 1 | 14 | | 0.565058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012945 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012946 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008756 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008873 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014130 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013938 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008873 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013939 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008756 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014131 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012364 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.016380 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024004 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010339 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.036316 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.036040 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.017912 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.028079 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035016 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008781 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012819 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.009477 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.012723 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | -0.009622 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.016187 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.009690 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.010142 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.010711 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010437 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010350 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013164 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.019746 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.015005 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010065 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.012065 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018796 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022033 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.016247 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016973 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.012394 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014594 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.017374 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012584 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029139 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.029213 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.029809 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014388 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.022171 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026816 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012487 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011790 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010578 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.010577 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012055 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017341 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.024171 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020083 |
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | 0.008645 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.010848 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.012451 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015935 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010674 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.008690 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.015987 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033682 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.016188 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.009691 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.010143 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010711 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010438 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017342 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.024172 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020085 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012365 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.016382 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024005 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.022035 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.016248 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016975 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.015988 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033684 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.036319 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.036043 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.017913 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.028081 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035018 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008781 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012820 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.009478 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.012724 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010351 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010340 |
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | 0.008646 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.010848 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.012452 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015936 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.012395 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014595 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.017375 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.008690 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | -0.009623 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013165 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.019747 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.015006 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010066 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.012066 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018798 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012055 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010675 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012585 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029141 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.029215 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.029811 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014389 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.022173 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026817 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012487 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.008543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.3532658546 9.6128528987
2 0.3579120737 9.7392829497
3 0.4367136224 11.8835821693
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.831748387082186
@@ 4 2 -106.827102168059398
@@ 4 3 -106.748300619299229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6027 %
Double Excitation Contribution (+/-): 0.3150 % / 1.0823 %
||T1||/||T2|| : 8.4004
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 | 28 | | 0.576175 |
| 2 3 | 2 1 | 29 | | -0.354886 |
| 3 2 | 1 1 | 13 | | 0.576174 |
| 3 2 | 2 1 | 14 | | -0.354887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006595 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006595 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007069 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007181 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007181 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007069 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009453 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013786 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018324 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006582 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010740 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010986 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005381 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008957 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010496 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010135 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011908 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007117 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008104 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007361 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008438 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005740 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007145 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006362 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007737 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007391 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008567 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007024 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012211 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011765 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015121 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010523 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013663 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006474 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007696 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008544 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.010564 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011634 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014132 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.005447 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006483 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005249 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.004828 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005490 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.004810 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005566 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007238 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005337 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008463 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005738 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009098 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005765 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007143 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006409 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007890 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005631 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004967 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006275 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.004784 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008201 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005245 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005631 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.004967 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006275 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.004784 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008201 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005245 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008251 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015088 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018687 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017230 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.004832 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008931 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010135 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011908 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007117 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008104 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007361 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008438 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005740 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007145 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006362 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007737 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015088 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018687 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017230 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009453 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.013786 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018324 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005447 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006483 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005249 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.004828 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005490 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008931 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010740 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010986 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005381 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008957 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010496 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007391 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008567 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006582 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.004832 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.004810 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.005566 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012211 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015121 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013663 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007696 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.010564 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014132 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008251 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007024 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007238 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008463 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009098 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007143 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007890 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011765 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005338 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010523 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005738 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006474 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.008544 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005765 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011634 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.004728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.3295 % / 1.1469 %
||T1||/||T2|| : 8.1690
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 | 28 | | 0.591476 |
| 2 3 | 2 1 | 29 | | -0.340312 |
| 3 2 | 1 1 | 13 | | -0.591475 |
| 3 2 | 2 1 | 14 | | 0.340311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006794 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006794 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007294 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007294 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007294 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007294 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009752 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014225 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018873 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006874 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010921 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011038 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005231 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008738 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010139 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010373 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012205 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007285 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008293 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007521 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008633 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005896 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007342 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006529 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007936 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007562 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008769 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007550 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012682 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012455 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015618 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011114 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014052 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006862 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007893 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008966 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.010784 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012137 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014441 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005124 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006149 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.005009 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005237 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005304 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007226 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005401 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008212 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005898 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005878 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006798 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006340 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007418 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005785 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005102 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006451 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.004907 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008416 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005376 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005785 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005102 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006451 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.004907 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008416 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005376 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.009932 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016364 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019543 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017968 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006563 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010089 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010373 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012205 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007285 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008293 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007521 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008634 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005896 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007342 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006529 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007936 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016364 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019543 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017968 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009752 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.014225 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018873 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005124 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006149 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005009 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005237 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006563 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010089 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010921 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011038 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005231 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008738 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010139 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007562 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008769 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006874 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.005304 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012682 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015618 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014052 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007893 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.010784 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014441 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009932 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007550 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007226 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008212 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008908 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006798 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007418 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012455 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005401 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011114 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005898 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006862 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.008966 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005878 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012137 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.004860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3579 % / 1.1213 %
||T1||/||T2|| : 8.1610
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 | 28 | | 0.385944 |
| 2 3 | 2 1 | 29 | | 0.555231 |
| 3 2 | 1 1 | 13 | | 0.385950 |
| 3 2 | 2 1 | 14 | | 0.555242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006346 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006346 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006791 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006947 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006947 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006791 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006677 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.008964 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012931 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017739 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016674 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008781 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.013630 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017197 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.004899 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005342 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007488 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008659 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005242 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005476 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005714 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005603 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005593 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013317 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009095 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009544 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010716 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008936 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008867 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005447 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.005437 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.006687 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008450 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010140 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009235 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010892 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006834 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008011 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007300 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008374 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006106 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005838 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007190 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007357 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008568 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008336 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010894 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.011675 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014222 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008252 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013425 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006009 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007026 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008524 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.010671 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010690 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013141 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.005703 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.005703 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005558 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010962 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013088 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011460 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.005338 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006082 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007833 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005238 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009519 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013783 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007488 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008659 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005242 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005475 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005714 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005603 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010962 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013088 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011460 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006677 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.008964 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012931 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009235 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010892 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006834 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008010 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007300 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008373 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009519 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013783 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017738 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016673 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008781 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.013630 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017197 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.004899 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005342 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005593 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.005338 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006082 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007833 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006106 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005838 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007190 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007357 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008568 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009095 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.010716 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008867 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005446 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006687 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010140 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005558 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005238 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013317 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008336 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010893 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014222 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013425 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007026 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.010671 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013140 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009544 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011675 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008936 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008251 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006009 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.005437 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008524 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008449 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.004865
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.1850142417169849
Iter. 1: Coupled cluster CC3 energy : -107.1933291055771207
Iter. 2: Coupled cluster CC3 energy : -107.1928496829821285
Iter. 3: Coupled cluster CC3 energy : -107.1929447014744028
Iter. 4: Coupled cluster CC3 energy : -107.1929936023931589
Iter. 5: Coupled cluster CC3 energy : -107.1929964196581295
Iter. 6: Coupled cluster CC3 energy : -107.1929924878218401
Iter. 7: Coupled cluster CC3 energy : -107.1929928018919327
Iter. 8: Coupled cluster CC3 energy : -107.1929930836416958
Iter. 9: Coupled cluster CC3 energy : -107.1929930243958893
Iter. 10: Coupled cluster CC3 energy : -107.1929930420029109
Iter. 11: Coupled cluster CC3 energy : -107.1929930450727255
CC3 energy converged to within 0.10D-07 is -107.192993045073
Final 2-norm of the CC vector function: 2.42225762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.1850142417
Total CC3 energy: -107.1929930451
+--------------------------------------------+
! 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: 8890
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= 0.362774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775057504 7.5513155934
2 0.3572258172 9.7206089622
3 0.3609395880 9.8216658057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.915487294718275
@@ 1 2 -106.835767227847498
@@ 1 3 -106.832053457071396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6436 %
Double Excitation Contribution : 8.3564 %
||T1||/||T2|| : 3.3116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.814798 |
| 1 1 | 2 2 | 30 | | 0.326321 |
| 1 1 | 3 2 | 31 | | 0.287026 |
| 1 1 | 4 2 | 32 | | -0.216540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064935 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067130 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069733 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066041 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067130 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069733 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191461
Printed all double excitations greater than 0.057815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8845 %
Double Excitation Contribution : 7.1155 %
||T1||/||T2|| : 3.6130
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 | 57 | | -0.573479 |
| 2 2 | 2 1 | 58 | | 0.332406 |
| 3 3 | 1 1 | 72 | | 0.573479 |
| 3 3 | 2 1 | 73 | | -0.332406 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062572 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057543 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062572 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192753
Printed all double excitations greater than 0.053350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1334 %
Double Excitation Contribution : 7.8666 %
||T1||/||T2|| : 3.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.259419 |
| 1 1 | 2 2 | 30 | | -0.772452 |
| 1 1 | 3 2 | 31 | | 0.343787 |
| 1 1 | 4 2 | 32 | | 0.197337 |
| 1 1 | 6 2 | 34 | | -0.214465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.070574 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.066595 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.066595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056095
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= 0.360940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277511 7.551450
2 0.357227 9.720629
3 0.360942 9.821742
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 -106.832050664629108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6491 %
Double Excitation Contribution : 8.3509 %
||T1||/||T2|| : 3.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.814817 |
| 1 1 | 2 2 | 30 | | 0.326345 |
| 1 1 | 3 2 | 31 | | 0.287042 |
| 1 1 | 4 2 | 32 | | -0.216537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064902 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067091 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069699 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066014 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067091 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069699 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8880 %
Double Excitation Contribution : 7.1120 %
||T1||/||T2|| : 3.6140
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 | 57 | | -0.573505 |
| 2 2 | 2 1 | 58 | | 0.332386 |
| 3 3 | 1 1 | 72 | | 0.573505 |
| 3 3 | 2 1 | 73 | | -0.332386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062548 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057527 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062548 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192757
Printed all double excitations greater than 0.053337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1381 %
Double Excitation Contribution : 7.8619 %
||T1||/||T2|| : 3.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.259456 |
| 1 1 | 2 2 | 30 | | -0.772469 |
| 1 1 | 3 2 | 31 | | 0.343789 |
| 1 1 | 4 2 | 32 | | 0.197340 |
| 1 1 | 6 2 | 34 | | -0.214463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.070547 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.066566 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.066566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056078
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= 0.357227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277517 7.551634
2 0.357227 9.720640
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.835766072389632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6607 %
Double Excitation Contribution : 8.3393 %
||T1||/||T2|| : 3.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.814877 |
| 1 1 | 2 2 | 30 | | 0.326361 |
| 1 1 | 3 2 | 31 | | 0.287061 |
| 1 1 | 4 2 | 32 | | -0.216531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064839 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067005 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069629 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.065958 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067005 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069629 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.065958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8943 %
Double Excitation Contribution : 7.1057 %
||T1||/||T2|| : 3.6157
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 | 57 | | -0.573539 |
| 2 2 | 2 1 | 58 | | 0.332377 |
| 3 3 | 1 1 | 72 | | 0.573539 |
| 3 3 | 2 1 | 73 | | -0.332377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062500 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057496 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062500 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053313
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277639 7.554945
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277639 7.554953
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.915353609498894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8877 %
Double Excitation Contribution : 8.1123 %
||T1||/||T2|| : 3.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.815764 |
| 1 1 | 2 2 | 30 | | 0.327002 |
| 1 1 | 3 2 | 31 | | 0.287213 |
| 1 1 | 4 2 | 32 | | -0.217077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063609 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065208 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.068178 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064789 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065208 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.068178 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056964
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.359138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2760972922 7.5129894984
2 0.3480569494 9.4711113771
3 0.3579381336 9.7399920758
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.916895752835458
@@ 1 2 -106.844936095671542
@@ 1 3 -106.835054911509744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution (+/-): 1.1442 % / 2.1739 %
||T1||/||T2|| : 5.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829495 |
| 1 1 | 2 2 | 30 | | 0.344488 |
| 1 1 | 3 2 | 31 | | 0.291161 |
| 1 1 | 4 2 | 32 | | -0.231989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007766 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007328 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009586 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008540 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010710 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011939 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011868 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008544 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010290 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010256 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032651 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021638 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009295 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022937 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014898 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015191 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019978 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009863 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012294 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009090 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008971 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008080 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010721 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007776 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008856 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007852 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008664 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010194 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018843 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021172 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030485 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034497 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031407 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035509 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029521 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033779 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011766 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015105 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018496 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021761 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018811 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022637 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008417 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010643 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013560 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012150 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014407 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010632 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013163 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008567 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007865 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009530 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010888 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012564 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009801 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011336 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011599 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013284 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007851 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008942 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008521 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008920 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008768 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010194 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018843 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021172 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030485 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034497 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031407 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035509 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029521 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033779 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011766 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015105 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018496 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021761 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018811 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022637 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008417 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010643 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013560 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012150 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014407 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010632 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013163 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008567 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007865 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009530 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010888 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012564 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009801 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011336 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011599 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013284 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007851 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008942 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008521 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008920 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.007286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8009 %
Double Excitation Contribution (+/-): 0.9425 % / 1.2566 %
||T1||/||T2|| : 6.6688
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 | 57 | | 0.547287 |
| 2 2 | 2 1 | 58 | | -0.363551 |
| 3 3 | 1 1 | 72 | | 0.547287 |
| 3 3 | 2 1 | 73 | | -0.363551 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006245 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006679 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008245 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008269 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007313 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016691 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016756 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010140 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008465 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010179 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010593 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006630 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006944 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009037 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009913 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006357 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006705 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006559 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007843 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007155 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008444 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007895 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008809 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006112 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006245 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006679 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008245 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008269 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007313 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016691 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016756 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010140 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008465 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010179 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010593 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006630 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006944 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009037 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009913 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006357 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006705 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006559 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007843 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007155 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008444 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007895 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008809 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006112 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013801 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022063 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020009 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010279 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014995 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018839 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010400 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010716 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006215 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010138 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011426 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022988 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025157 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012219 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021938 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019168 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018768 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016905 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007584 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008503 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010360 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011794 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012400 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014672 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025157 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012219 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023125 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014892 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008888 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014919 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009059 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007692 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008070 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007288 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008677 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021938 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019168 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014892 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008888 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008809 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018768 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016905 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014919 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009059 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007741 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007584 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008503 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010360 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011794 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007692 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008070 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012400 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014672 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007288 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008677 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013801 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022063 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020009 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010279 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014995 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018839 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010400 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010716 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006215 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010138 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011426 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006616 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007236 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007236 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006616 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007236 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.005932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9601 %
Double Excitation Contribution (+/-): 1.0440 % / 1.9959 %
||T1||/||T2|| : 5.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.281133 |
| 1 1 | 2 2 | 30 | | -0.785082 |
| 1 1 | 3 2 | 31 | | 0.365413 |
| 1 1 | 4 2 | 32 | | 0.211743 |
| 1 1 | 6 2 | 34 | | -0.251132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010626 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.009319 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007767 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009994 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010649 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.011335 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.011869 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.007584 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008126 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010652 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029603 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.019025 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.010039 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019768 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.017823 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015290 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017308 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007775 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.013135 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.009099 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009644 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.007299 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.007033 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008473 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009317 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009621 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008004 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007309 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.012059 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.012267 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.012463 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.012219 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011331 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012010 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007547 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007639 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.015779 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.019539 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025836 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.029481 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029370 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.034350 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.023334 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027147 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.012146 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015397 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013826 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017263 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.019674 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.023086 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.008118 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008937 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012883 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.014049 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.014398 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.015493 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012114 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013459 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007389 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008623 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008883 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.010341 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007211 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008465 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.007572 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007134 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007990 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.009920 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007624 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009621 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008004 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007309 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.012059 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.012267 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.012463 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.012219 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011331 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012010 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007547 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007639 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.015779 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.019539 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025836 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.029481 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029370 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.034350 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.023334 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027147 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.012146 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015397 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013826 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017263 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.019674 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.023086 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.008118 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008937 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012883 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.014049 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.014398 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.015493 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012114 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013459 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007389 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008623 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008883 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.010341 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007211 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008465 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.007572 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007134 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007990 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.009920 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.006974
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= 0.357938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276083 7.512607
2 0.348048 9.470861
3 0.357925 9.739639
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.835067901817922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution (+/-): 1.1442 % / 2.1739 %
||T1||/||T2|| : 5.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829497 |
| 1 1 | 2 2 | 30 | | 0.344482 |
| 1 1 | 3 2 | 31 | | 0.291163 |
| 1 1 | 4 2 | 32 | | -0.231988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007766 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007328 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009586 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008540 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010710 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011939 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011868 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008544 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010290 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010256 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032651 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021638 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009295 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022937 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014898 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015191 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019978 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009863 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012294 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009090 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008971 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008079 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010721 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007776 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008856 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007852 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008664 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010194 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018843 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021172 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030485 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034498 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031407 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035509 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029521 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033779 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011766 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015105 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018497 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021761 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018811 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022637 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008417 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010643 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013560 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012149 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014407 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010632 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013162 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008567 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007864 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009530 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010888 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012564 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009801 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011336 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011599 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013284 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007851 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008942 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008521 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008920 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008768 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010194 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018843 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021172 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030485 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034498 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031407 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035509 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029521 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033779 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011766 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015105 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018497 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021761 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018811 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022637 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008417 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010643 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013560 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012149 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014407 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010632 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013162 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008567 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007864 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009530 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010888 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012564 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009801 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011336 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011599 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013284 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007851 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008942 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008521 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008920 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.007286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8009 %
Double Excitation Contribution (+/-): 0.9425 % / 1.2566 %
||T1||/||T2|| : 6.6688
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 | 57 | | 0.547283 |
| 2 2 | 2 1 | 58 | | -0.363548 |
| 3 3 | 1 1 | 72 | | 0.547283 |
| 3 3 | 2 1 | 73 | | -0.363548 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006245 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006679 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008244 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008270 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007315 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016691 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016756 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010140 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008464 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010178 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010593 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006630 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006944 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009037 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009913 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006357 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006705 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006559 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007843 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007155 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008444 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007895 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008809 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006112 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006245 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006679 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008244 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008270 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007315 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016691 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016756 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010140 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008464 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010178 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010593 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006630 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006944 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009037 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009913 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006357 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006705 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006559 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007843 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007155 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008444 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007895 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008809 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006112 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013801 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022063 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020009 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010279 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014995 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018838 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010400 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010716 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006215 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010138 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011426 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022988 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025157 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012219 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021937 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019167 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018768 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016905 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007584 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008503 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010360 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011794 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012400 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014671 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025157 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012219 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023125 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014892 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008887 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014919 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009059 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007692 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008070 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007288 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008677 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021937 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019167 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014892 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008887 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008809 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018768 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016905 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014919 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009059 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007741 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007584 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008503 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010360 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011794 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007692 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008070 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012400 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014671 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007288 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008677 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013801 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022063 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020009 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010279 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014995 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018838 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010400 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010716 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006215 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010138 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011426 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006616 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007236 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007236 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006616 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007236 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.005932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9601 %
Double Excitation Contribution (+/-): 1.0440 % / 1.9959 %
||T1||/||T2|| : 5.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.281124 |
| 1 1 | 2 2 | 30 | | -0.785080 |
| 1 1 | 3 2 | 31 | | 0.365407 |
| 1 1 | 4 2 | 32 | | 0.211745 |
| 1 1 | 6 2 | 34 | | -0.251130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010626 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.009319 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007767 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009994 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010649 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.011335 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.011868 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.007583 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008126 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010652 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029603 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.019025 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.010039 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019768 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.017823 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015290 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017308 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007775 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.013135 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.009098 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009644 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.007299 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.007033 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008473 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009317 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009621 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008004 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007309 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.012059 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.012266 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.012462 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.012218 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011330 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012010 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007547 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007639 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.015778 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.019539 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025836 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.029481 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029370 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.034350 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.023334 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027147 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.012146 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015397 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013826 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017263 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.019674 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.023086 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.008117 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008937 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012883 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.014049 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.014398 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.015492 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012113 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013459 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007389 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008623 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008883 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.010341 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007211 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008465 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.007572 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007135 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007990 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.009920 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007623 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009621 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008004 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007309 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.012059 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.012266 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.012462 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.012218 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011330 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012010 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007547 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007639 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.015778 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.019539 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025836 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.029481 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029370 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.034350 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.023334 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027147 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.012146 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015397 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013826 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017263 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.019674 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.023086 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.008117 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008937 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012883 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.014049 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.014398 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.015492 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012113 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013459 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007389 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008623 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008883 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.010341 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007211 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008465 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.007572 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007135 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007990 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.009920 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.006974
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= 0.348048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276113 7.513408
2 0.348050 9.470935
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.844942561715641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6980 %
Double Excitation Contribution (+/-): 1.1374 % / 2.1645 %
||T1||/||T2|| : 5.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829563 |
| 1 1 | 2 2 | 30 | | 0.344516 |
| 1 1 | 3 2 | 31 | | 0.291198 |
| 1 1 | 4 2 | 32 | | -0.231998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007756 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007323 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009585 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008529 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010700 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011932 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011869 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008547 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010242 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010218 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032556 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021594 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009282 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022914 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014890 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015185 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019974 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009866 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012261 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009073 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008963 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008078 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010690 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007760 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008848 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007849 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008641 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010192 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018739 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021070 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030344 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034359 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031293 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035398 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029432 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033690 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011754 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015092 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018476 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021739 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018809 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022635 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008380 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010595 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013510 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012109 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014368 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010601 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013131 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008559 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007862 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009529 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010845 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012521 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009768 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011301 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011570 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013256 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007843 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008934 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008496 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008900 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008752 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010192 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018739 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021070 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030344 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034359 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031293 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035398 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029432 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033690 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011754 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015092 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018476 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021739 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018809 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022635 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008380 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010595 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013510 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012109 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014368 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010601 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013131 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008559 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007862 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009529 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010845 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012521 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009768 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011301 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011570 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013256 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007843 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008934 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008496 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008900 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.007269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8076 %
Double Excitation Contribution (+/-): 0.9390 % / 1.2534 %
||T1||/||T2|| : 6.6792
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 | 57 | | 0.547327 |
| 2 2 | 2 1 | 58 | | -0.363547 |
| 3 3 | 1 1 | 72 | | 0.547327 |
| 3 3 | 2 1 | 73 | | -0.363547 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006237 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006674 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008241 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008238 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007292 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016646 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016711 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010120 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008447 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010157 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010573 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006619 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006934 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009026 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009901 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006351 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006698 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006555 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007839 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007151 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008439 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007891 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008805 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006110 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006237 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006674 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008241 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008238 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007292 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016646 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016711 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010120 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008447 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010157 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010573 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006619 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006934 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009026 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009901 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006351 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006698 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006555 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007839 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007151 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008439 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007891 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008805 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006110 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013762 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022016 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019979 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010272 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014986 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018833 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010380 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010700 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006211 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010131 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011423 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022907 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025084 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012182 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021886 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019119 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018732 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016873 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007577 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008496 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010353 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011787 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012396 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014667 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025084 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012182 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023072 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014868 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008868 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014896 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009044 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007688 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008064 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007286 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008674 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021886 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019119 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014868 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008868 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008802 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018732 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016873 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014896 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009044 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007735 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007577 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008496 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010353 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011787 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007688 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008064 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012396 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014667 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007286 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008674 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013762 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022016 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019979 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010272 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014986 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018833 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010380 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010700 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006211 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010131 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011423 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006614 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007234 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007234 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006614 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007234 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.005923
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276216 7.516222
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276217 7.516253
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.916775822578231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7959 %
Double Excitation Contribution (+/-): 1.0955 % / 2.1086 %
||T1||/||T2|| : 5.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.829850 |
| 1 1 | 2 2 | 30 | | 0.344922 |
| 1 1 | 3 2 | 31 | | 0.291179 |
| 1 1 | 4 2 | 32 | | -0.232347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007701 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007281 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011280 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009568 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008462 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010631 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011883 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011865 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008556 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009962 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010011 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.031984 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021350 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009211 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022762 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014843 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015150 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019954 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009878 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012074 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008977 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008917 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008074 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010500 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007679 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008786 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007837 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008528 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010178 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018095 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020461 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029468 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033530 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.030600 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.034726 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.028860 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033144 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011670 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015004 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018330 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021597 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018773 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022606 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008160 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010291 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013215 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011865 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014137 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010406 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.012944 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008516 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007852 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009525 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010554 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012248 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009545 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011082 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011371 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013070 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007782 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008875 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008334 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008783 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008653 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010178 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018095 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020461 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029468 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033530 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.030600 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.034726 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.028860 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033144 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011670 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015004 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018330 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021597 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018773 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022606 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008160 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010291 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013215 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011865 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014137 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010406 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.012944 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008516 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007852 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009525 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010554 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012248 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009545 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011082 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011371 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013070 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007782 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008875 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008334 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008783 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.007160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.372266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2895025771 7.8777658547
2 0.3475207842 9.4565215790
3 0.3724161704 10.1339594990
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.903490467991659
@@ 2 2 -106.845472260900806
@@ 2 3 -106.820576874664809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0854 %
Double Excitation Contribution : 7.9146 %
||T1||/||T2|| : 3.4110
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 | 31 | | 0.819708 |
| 1 2 | 2 1 | 32 | | 0.331548 |
| 1 2 | 3 1 | 33 | | 0.275267 |
| 1 2 | 4 1 | 34 | | -0.221936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072361 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076348 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073296 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063418 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065698 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1000 %
Double Excitation Contribution : 7.9000 %
||T1||/||T2|| : 3.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.805885 |
| 2 1 | 2 2 | 17 | | -0.469864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064746 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.070168 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061320 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062907 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069003 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060215 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5964 %
Double Excitation Contribution : 7.4036 %
||T1||/||T2|| : 3.5365
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 | 31 | | -0.272498 |
| 1 2 | 2 1 | 32 | | 0.792671 |
| 1 2 | 3 1 | 33 | | -0.354025 |
| 1 2 | 4 1 | 34 | | -0.208856 |
| 1 2 | 6 1 | 36 | | 0.213686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.055807 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062620 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.076427 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061630 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057430 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054967 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.064745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192454
Printed all double excitations greater than 0.054419
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= 0.372416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289503 7.877772
2 0.347521 9.456530
3 0.372416 10.133968
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.820576561048469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0854 %
Double Excitation Contribution : 7.9146 %
||T1||/||T2|| : 3.4110
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 | 31 | | 0.819708 |
| 1 2 | 2 1 | 32 | | 0.331548 |
| 1 2 | 3 1 | 33 | | 0.275267 |
| 1 2 | 4 1 | 34 | | -0.221936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072361 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076348 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073296 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063418 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065698 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1000 %
Double Excitation Contribution : 7.9000 %
||T1||/||T2|| : 3.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.805885 |
| 2 1 | 2 2 | 17 | | -0.469864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064746 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.070168 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061320 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062907 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069003 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060215 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5964 %
Double Excitation Contribution : 7.4036 %
||T1||/||T2|| : 3.5365
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 | 31 | | -0.272499 |
| 1 2 | 2 1 | 32 | | 0.792671 |
| 1 2 | 3 1 | 33 | | -0.354025 |
| 1 2 | 4 1 | 34 | | -0.208856 |
| 1 2 | 6 1 | 36 | | 0.213686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.055807 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062620 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.076427 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061630 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057430 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054967 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.064745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192454
Printed all double excitations greater than 0.054419
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= 0.347521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289509 7.877933
2 0.347538 9.456992
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.845454965117938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1433 %
Double Excitation Contribution : 7.8567 %
||T1||/||T2|| : 3.4246
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 | 31 | | 0.819980 |
| 1 2 | 2 1 | 32 | | 0.331641 |
| 1 2 | 3 1 | 33 | | 0.275360 |
| 1 2 | 4 1 | 34 | | -0.221974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071946 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.075995 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073024 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062948 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065309 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191983
Printed all double excitations greater than 0.056060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1624 %
Double Excitation Contribution : 7.8376 %
||T1||/||T2|| : 3.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.806225 |
| 2 1 | 2 2 | 17 | | -0.469954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064255 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069751 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061005 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062404 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.068581 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059897 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055992
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289524 7.878359
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.903468670696753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2707 %
Double Excitation Contribution : 7.7293 %
||T1||/||T2|| : 3.4551
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 | 31 | | 0.820578 |
| 1 2 | 2 1 | 32 | | 0.331866 |
| 1 2 | 3 1 | 33 | | 0.275497 |
| 1 2 | 4 1 | 34 | | -0.222094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071033 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.075232 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.072424 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.056020 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061892 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.064446 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192115
Printed all double excitations greater than 0.055603
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.369056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2871855348 7.8147159263
2 0.3457082070 9.4071988453
3 0.3696040143 10.0574368397
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.905807510296881
@@ 2 2 -106.847284838068788
@@ 2 3 -106.823389030733409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution (+/-): 0.7554 % / 1.9609 %
||T1||/||T2|| : 5.9845
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 | 31 | | 0.829110 |
| 1 2 | 2 1 | 32 | | 0.356435 |
| 1 2 | 3 1 | 33 | | 0.275428 |
| 1 2 | 4 1 | 34 | | -0.247642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034265 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037651 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035541 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9338 % / 1.9901 %
||T1||/||T2|| : 5.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.814856 |
| 2 1 | 2 2 | 17 | | -0.493299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034717 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7196 % / 1.8735 %
||T1||/||T2|| : 6.1290
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 | 31 | | -0.311189 |
| 1 2 | 2 1 | 32 | | 0.787500 |
| 1 2 | 3 1 | 33 | | -0.362290 |
| 1 2 | 4 1 | 34 | | -0.232018 |
| 1 2 | 6 1 | 36 | | 0.240907 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.035548 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032206
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= 0.369604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287191 7.814854
2 0.345714 9.407350
3 0.369609 10.057566
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.823384267336294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution (+/-): 0.7554 % / 1.9609 %
||T1||/||T2|| : 5.9845
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 | 31 | | 0.829109 |
| 1 2 | 2 1 | 32 | | 0.356438 |
| 1 2 | 3 1 | 33 | | 0.275427 |
| 1 2 | 4 1 | 34 | | -0.247643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034265 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037651 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035541 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9338 % / 1.9901 %
||T1||/||T2|| : 5.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.814856 |
| 2 1 | 2 2 | 17 | | -0.493299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034717 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7196 % / 1.8735 %
||T1||/||T2|| : 6.1290
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 | 31 | | -0.311192 |
| 1 2 | 2 1 | 32 | | 0.787498 |
| 1 2 | 3 1 | 33 | | -0.362291 |
| 1 2 | 4 1 | 34 | | -0.232017 |
| 1 2 | 6 1 | 36 | | 0.240906 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.035548 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032206
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= 0.345714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287174 7.814407
2 0.345716 9.407414
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.847276914568667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3052 %
Double Excitation Contribution (+/-): 0.7480 % / 1.9469 %
||T1||/||T2|| : 6.0090
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 | 31 | | 0.829214 |
| 1 2 | 2 1 | 32 | | 0.356482 |
| 1 2 | 3 1 | 33 | | 0.275457 |
| 1 2 | 4 1 | 34 | | -0.247630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034066 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037479 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035407 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1011 %
Double Excitation Contribution (+/-): 0.9245 % / 1.9744 %
||T1||/||T2|| : 5.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.815009 |
| 2 1 | 2 2 | 17 | | -0.493324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034512 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034052
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287154 7.813846
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.905839491809118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3562 %
Double Excitation Contribution (+/-): 0.7303 % / 1.9135 %
||T1||/||T2|| : 6.0683
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 | 31 | | 0.829417 |
| 1 2 | 2 1 | 32 | | 0.356622 |
| 1 2 | 3 1 | 33 | | 0.275460 |
| 1 2 | 4 1 | 34 | | -0.247733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033587 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037077 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035084 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.032584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.372266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2895025771 7.8777658547
2 0.3475207842 9.4565215790
3 0.3724161704 10.1339594990
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.903490467991659
@@ 3 2 -106.845472260900806
@@ 3 3 -106.820576874664809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0854 %
Double Excitation Contribution : 7.9146 %
||T1||/||T2|| : 3.4110
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 | 37 | | 0.819708 |
| 1 3 | 2 1 | 38 | | 0.331548 |
| 1 3 | 3 1 | 39 | | 0.275267 |
| 1 3 | 4 1 | 40 | | -0.221936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063418 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065698 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072361 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076348 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1000 %
Double Excitation Contribution : 7.9000 %
||T1||/||T2|| : 3.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.805885 |
| 3 1 | 2 2 | 17 | | -0.469864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062907 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069003 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060215 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064746 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.070168 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061320 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5964 %
Double Excitation Contribution : 7.4036 %
||T1||/||T2|| : 3.5365
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 | 37 | | -0.272498 |
| 1 3 | 2 1 | 38 | | 0.792671 |
| 1 3 | 3 1 | 39 | | -0.354025 |
| 1 3 | 4 1 | 40 | | -0.208856 |
| 1 3 | 6 1 | 42 | | 0.213686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.055807 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054967 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.064745 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062620 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.076427 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061630 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192454
Printed all double excitations greater than 0.054419
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= 0.372416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289503 7.877772
2 0.347521 9.456530
3 0.372416 10.133968
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.820576561048469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0854 %
Double Excitation Contribution : 7.9146 %
||T1||/||T2|| : 3.4110
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 | 37 | | 0.819708 |
| 1 3 | 2 1 | 38 | | 0.331548 |
| 1 3 | 3 1 | 39 | | 0.275267 |
| 1 3 | 4 1 | 40 | | -0.221936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063418 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065698 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072361 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076348 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1000 %
Double Excitation Contribution : 7.9000 %
||T1||/||T2|| : 3.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.805885 |
| 3 1 | 2 2 | 17 | | -0.469864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062907 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069003 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060215 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064746 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.070168 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061320 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5964 %
Double Excitation Contribution : 7.4036 %
||T1||/||T2|| : 3.5365
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 | 37 | | -0.272499 |
| 1 3 | 2 1 | 38 | | 0.792671 |
| 1 3 | 3 1 | 39 | | -0.354025 |
| 1 3 | 4 1 | 40 | | -0.208856 |
| 1 3 | 6 1 | 42 | | 0.213686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.055807 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054967 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.064745 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062620 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.076427 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061630 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192454
Printed all double excitations greater than 0.054419
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= 0.347521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289509 7.877933
2 0.347538 9.456992
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.845454965117938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1433 %
Double Excitation Contribution : 7.8567 %
||T1||/||T2|| : 3.4246
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 | 37 | | 0.819980 |
| 1 3 | 2 1 | 38 | | 0.331641 |
| 1 3 | 3 1 | 39 | | 0.275360 |
| 1 3 | 4 1 | 40 | | -0.221974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062948 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065309 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062189 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071946 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.075995 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191983
Printed all double excitations greater than 0.056060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1624 %
Double Excitation Contribution : 7.8376 %
||T1||/||T2|| : 3.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.806225 |
| 3 1 | 2 2 | 17 | | -0.469954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062404 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.068581 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059897 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064255 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069751 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061005 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055992
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289524 7.878359
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.903468670696739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2707 %
Double Excitation Contribution : 7.7293 %
||T1||/||T2|| : 3.4551
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 | 37 | | 0.820578 |
| 1 3 | 2 1 | 38 | | 0.331866 |
| 1 3 | 3 1 | 39 | | 0.275497 |
| 1 3 | 4 1 | 40 | | -0.222094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061892 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.064446 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061503 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071033 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.075232 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.072424 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.056020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192115
Printed all double excitations greater than 0.055603
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.369056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2871855348 7.8147159263
2 0.3457082070 9.4071988453
3 0.3696040143 10.0574368397
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.905807510296881
@@ 3 2 -106.847284838068788
@@ 3 3 -106.823389030733409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution (+/-): 0.7554 % / 1.9609 %
||T1||/||T2|| : 5.9845
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 | 37 | | 0.829110 |
| 1 3 | 2 1 | 38 | | 0.356435 |
| 1 3 | 3 1 | 39 | | 0.275428 |
| 1 3 | 4 1 | 40 | | -0.247642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033213 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034265 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037651 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9338 % / 1.9901 %
||T1||/||T2|| : 5.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.814856 |
| 3 1 | 2 2 | 17 | | -0.493299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034817 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7196 % / 1.8735 %
||T1||/||T2|| : 6.1290
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 | 37 | | -0.311189 |
| 1 3 | 2 1 | 38 | | 0.787500 |
| 1 3 | 3 1 | 39 | | -0.362290 |
| 1 3 | 4 1 | 40 | | -0.232018 |
| 1 3 | 6 1 | 42 | | 0.240907 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032376 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.035548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032206
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= 0.369604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287191 7.814854
2 0.345714 9.407350
3 0.369609 10.057566
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.823384267336280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution (+/-): 0.7554 % / 1.9609 %
||T1||/||T2|| : 5.9845
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 | 37 | | 0.829109 |
| 1 3 | 2 1 | 38 | | 0.356438 |
| 1 3 | 3 1 | 39 | | 0.275427 |
| 1 3 | 4 1 | 40 | | -0.247643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033213 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034265 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037651 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0761 %
Double Excitation Contribution (+/-): 0.9338 % / 1.9901 %
||T1||/||T2|| : 5.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.814856 |
| 3 1 | 2 2 | 17 | | -0.493299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034817 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7196 % / 1.8735 %
||T1||/||T2|| : 6.1290
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 | 37 | | -0.311192 |
| 1 3 | 2 1 | 38 | | 0.787498 |
| 1 3 | 3 1 | 39 | | -0.362291 |
| 1 3 | 4 1 | 40 | | -0.232017 |
| 1 3 | 6 1 | 42 | | 0.240906 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032376 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.035548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032206
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= 0.345714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287174 7.814407
2 0.345716 9.407414
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.847276914568667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3052 %
Double Excitation Contribution (+/-): 0.7480 % / 1.9469 %
||T1||/||T2|| : 6.0090
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 | 37 | | 0.829214 |
| 1 3 | 2 1 | 38 | | 0.356482 |
| 1 3 | 3 1 | 39 | | 0.275457 |
| 1 3 | 4 1 | 40 | | -0.247630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033026 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034066 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037479 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1011 %
Double Excitation Contribution (+/-): 0.9245 % / 1.9744 %
||T1||/||T2|| : 5.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.815009 |
| 3 1 | 2 2 | 17 | | -0.493324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034608 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034052
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287154 7.813846
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.905839491809118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3562 %
Double Excitation Contribution (+/-): 0.7303 % / 1.9135 %
||T1||/||T2|| : 6.0683
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 | 37 | | 0.829417 |
| 1 3 | 2 1 | 38 | | 0.356622 |
| 1 3 | 3 1 | 39 | | 0.275460 |
| 1 3 | 4 1 | 40 | | -0.247733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.032584 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033587 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037077 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.032519
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.438894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3572349355 9.7208570829
2 0.3586905383 9.7604660505
3 0.4387489952 11.9389674798
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.835758109580766
@@ 4 2 -106.834302506758632
@@ 4 3 -106.754244049882800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4108 %
Double Excitation Contribution : 7.5892 %
||T1||/||T2|| : 3.4895
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 | 28 | | 0.572042 |
| 2 3 | 2 1 | 29 | | -0.331480 |
| 3 2 | 1 1 | 13 | | 0.572042 |
| 3 2 | 2 1 | 14 | | -0.331480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013911 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013911 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015181 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015044 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015044 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015181 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013670 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021753 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032101 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039669 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028380 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028813 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028357 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011458 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019603 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021035 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038215 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022748 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021146 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016815 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017846 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018553 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043907 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047527 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041325 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018630 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025840 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031335 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018592 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013206 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012652 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011338 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017635 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.026115 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.025232 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025437 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016520 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016198 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013711 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014531 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017566 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013711 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014531 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017566 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029757 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047977 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053551 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047693 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017544 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027801 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013670 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.038215 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022748 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021146 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016815 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017846 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047977 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.053551 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047693 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021753 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032101 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039669 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018592 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013206 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012652 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017544 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027801 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028813 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028357 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011458 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019603 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021035 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018553 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028380 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011338 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043907 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.047527 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041325 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018630 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025840 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031335 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029757 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017635 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.026115 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.025232 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025437 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016520 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.011019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6157 %
Double Excitation Contribution : 7.3843 %
||T1||/||T2|| : 3.5415
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 | 28 | | -0.574377 |
| 2 3 | 2 1 | 29 | | 0.329393 |
| 3 2 | 1 1 | 13 | | 0.574378 |
| 3 2 | 2 1 | 14 | | -0.329394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013978 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013978 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015267 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015267 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015267 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015267 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013721 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021748 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032058 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039695 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028374 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027545 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027436 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011179 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019197 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020649 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038369 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022809 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021217 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016879 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017914 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043967 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047674 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041474 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018715 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025982 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031534 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018432 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013080 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012560 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011266 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017262 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025581 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024947 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025092 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016478 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016249 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010982 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013747 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014554 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010982 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013747 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014554 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028374 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047159 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053273 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047461 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013721 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.038369 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022809 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021217 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016879 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017914 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047159 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.053273 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047461 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021748 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032058 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039695 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018432 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.013080 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012560 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014070 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025581 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027545 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027436 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011179 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019197 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020649 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.028374 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011266 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043967 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.047674 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.041474 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018715 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025982 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031534 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.028374 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017262 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025581 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024947 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025092 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016478 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4534 %
Double Excitation Contribution : 7.5466 %
||T1||/||T2|| : 3.5001
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 | 28 | | 0.351099 |
| 2 3 | 2 1 | 29 | | 0.555851 |
| 3 2 | 1 1 | 13 | | 0.351076 |
| 3 2 | 2 1 | 14 | | 0.555814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013481 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013482 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014780 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014553 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014554 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014781 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014242 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.018947 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025931 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018239 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049581 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047082 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020143 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.032085 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037296 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015440 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.012235 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015241 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.026525 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013904 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012763 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012729 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012031 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011028 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025178 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031200 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023641 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012234 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014606 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020779 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011897 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.034168 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022149 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020925 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014160 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016552 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018732 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022923 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044051 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043103 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041600 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016922 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026435 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029093 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015874 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014531 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011232 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011231 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018990 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028854 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034782 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.028432 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.012934 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014139 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016870 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026113 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047030 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.026527 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013904 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012764 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012730 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012032 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028856 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.034785 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.028434 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014243 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.018948 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025933 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011897 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.034170 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022151 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020926 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026115 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047033 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049584 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047086 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020144 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.032087 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037298 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015441 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.012236 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015242 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011029 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018240 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.012935 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014140 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016872 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014161 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016553 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018733 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025180 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031202 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.023642 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012234 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.014607 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020780 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018991 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022925 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044054 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043106 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041603 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016923 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026436 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029095 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015875 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.010988
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= 0.438749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357235 9.720852
2 0.358690 9.760460
3 0.438749 11.938960
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.754244312892538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4108 %
Double Excitation Contribution : 7.5892 %
||T1||/||T2|| : 3.4895
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 | 28 | | 0.572042 |
| 2 3 | 2 1 | 29 | | -0.331480 |
| 3 2 | 1 1 | 13 | | 0.572042 |
| 3 2 | 2 1 | 14 | | -0.331480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013911 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013911 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015181 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015044 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015044 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015181 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013670 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021753 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032101 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039669 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028380 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028812 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028357 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011457 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019603 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021035 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038215 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022748 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021146 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016815 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017846 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018553 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043907 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047527 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041325 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018630 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025840 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031335 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018592 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013206 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012652 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011338 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017635 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.026115 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.025232 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025436 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016520 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016198 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013711 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014531 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017566 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013711 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014531 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017566 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029758 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047977 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053551 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047693 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017544 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027801 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013670 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.038215 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022748 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021146 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016815 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017846 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047977 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.053551 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047693 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021753 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032101 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039669 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018592 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013206 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012652 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017544 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027801 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028812 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028357 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011457 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019603 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021035 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018553 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028380 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011338 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043907 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.047527 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041325 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018630 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025840 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031335 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029758 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017635 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.026115 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.025232 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025436 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016520 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.011019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6157 %
Double Excitation Contribution : 7.3843 %
||T1||/||T2|| : 3.5415
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 | 28 | | -0.574377 |
| 2 3 | 2 1 | 29 | | 0.329393 |
| 3 2 | 1 1 | 13 | | 0.574378 |
| 3 2 | 2 1 | 14 | | -0.329394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013978 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013978 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015267 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015267 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015267 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015267 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013721 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021748 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032058 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039695 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028374 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027545 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027436 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011179 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019197 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020649 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038369 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022809 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021217 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016879 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017914 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043967 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047674 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041474 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018715 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025982 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031534 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018432 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013080 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012560 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011266 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017262 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025581 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024947 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025092 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016478 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016249 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010982 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013747 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014554 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010982 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013747 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014554 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028374 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047159 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053273 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047461 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013721 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.038369 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022809 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021217 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016879 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017914 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047159 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.053273 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047461 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021748 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032058 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039695 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018432 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.013080 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012560 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014070 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025581 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027545 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027436 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011179 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019197 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020649 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.028374 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011266 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043967 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.047674 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.041474 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018715 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025982 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031534 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.028374 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017262 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025581 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024947 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025092 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016478 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4534 %
Double Excitation Contribution : 7.5466 %
||T1||/||T2|| : 3.5001
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 | 28 | | 0.351099 |
| 2 3 | 2 1 | 29 | | 0.555851 |
| 3 2 | 1 1 | 13 | | 0.351075 |
| 3 2 | 2 1 | 14 | | 0.555814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013481 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013482 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014780 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014553 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014554 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014781 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014242 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.018947 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025931 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018239 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049581 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047082 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020143 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.032085 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037296 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015440 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.012235 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015241 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.026525 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013904 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012763 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012729 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012031 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011028 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025178 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031200 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023640 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012234 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014606 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020779 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011897 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.034168 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022149 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020925 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014160 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016552 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018732 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022923 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044051 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043103 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041600 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016922 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026435 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029093 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015874 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014531 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011232 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011231 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018990 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028854 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034782 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.028432 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.012934 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014139 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016870 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026113 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047030 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.026527 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013904 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012764 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012730 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012032 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028856 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.034785 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.028434 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014243 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.018948 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025933 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011897 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.034170 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022151 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020926 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026115 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047033 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049584 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047086 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020144 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.032087 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037298 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015441 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.012236 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015242 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011029 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018240 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.012935 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014140 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016872 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014161 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016553 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018733 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025180 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031202 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.023642 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012234 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.014607 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020780 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018991 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022925 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044054 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043106 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041603 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016923 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026436 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029095 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015875 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.010988
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= 0.358690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357223 9.720546
2 0.358669 9.759884
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.834323879357598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5688 %
Double Excitation Contribution : 7.4312 %
||T1||/||T2|| : 3.5294
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 | 28 | | 0.572663 |
| 2 3 | 2 1 | 29 | | -0.331618 |
| 3 2 | 1 1 | 13 | | 0.572663 |
| 3 2 | 2 1 | 14 | | -0.331618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013909 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013909 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015175 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015035 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015035 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015175 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013238 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021676 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031975 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039638 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027721 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028485 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028098 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011417 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019524 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021010 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037452 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022467 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021002 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016749 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018549 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042964 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046717 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040710 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018538 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025701 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031300 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018256 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013066 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012572 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011323 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017393 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025730 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024882 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025158 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016431 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016175 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010927 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013633 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014485 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017567 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010927 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013633 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014485 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017567 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029176 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047141 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052824 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047140 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017327 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027443 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013238 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.037452 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022467 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021002 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016749 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017796 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047141 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.052824 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047140 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021676 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.031975 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039638 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018256 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013066 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012572 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017327 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027443 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028485 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028098 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011417 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019524 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021010 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018549 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027721 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011323 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042964 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046717 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.040710 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018538 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025701 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031300 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029176 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017393 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025730 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.024882 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025158 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016431 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.010904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7772 %
Double Excitation Contribution : 7.2228 %
||T1||/||T2|| : 3.5840
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 | 28 | | -0.575012 |
| 2 3 | 2 1 | 29 | | 0.329512 |
| 3 2 | 1 1 | 13 | | 0.575012 |
| 3 2 | 2 1 | 14 | | -0.329512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013976 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013976 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015261 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015261 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015261 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015261 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013295 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021671 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031929 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039661 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027699 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027213 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027169 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011141 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019117 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020624 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037614 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022533 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021076 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016813 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017867 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043002 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046854 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040841 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018621 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025835 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031496 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018105 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.012941 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012482 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011251 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017008 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025175 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024586 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024804 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016390 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016226 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010909 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013670 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014506 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010802 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010909 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013670 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014506 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010802 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027699 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046280 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052534 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.046891 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013729 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025175 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013295 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.037614 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022533 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021076 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016813 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017867 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046280 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.052534 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.046891 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021671 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031929 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039661 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018105 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.012941 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012482 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.013729 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025175 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027213 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027169 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011141 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019117 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020624 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.027699 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011251 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043002 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.046854 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.040841 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018621 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025835 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031496 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.027699 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017008 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025175 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024586 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024804 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016390 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192642
Printed all double excitations greater than 0.010750
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357221 9.720489
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.835771652156424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5688 %
Double Excitation Contribution : 7.4312 %
||T1||/||T2|| : 3.5294
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 | 28 | | 0.572663 |
| 2 3 | 2 1 | 29 | | -0.331618 |
| 3 2 | 1 1 | 13 | | 0.572663 |
| 3 2 | 2 1 | 14 | | -0.331618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013909 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013909 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015175 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015035 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015035 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015175 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013238 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021676 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031975 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039638 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027721 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028485 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028098 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011417 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019524 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021010 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037452 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022467 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021002 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016749 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018549 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042964 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046717 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040710 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018538 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025701 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031300 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018256 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013066 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012572 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011323 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017393 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025730 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024882 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025158 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016431 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016175 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010927 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013633 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014485 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017567 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010927 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013633 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014485 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017567 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029176 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047141 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052824 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047140 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017327 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027443 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013238 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.037452 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022467 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021002 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016749 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017796 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047141 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.052824 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047140 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021676 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.031975 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039638 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018256 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013066 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012572 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017327 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027443 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028485 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028098 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011417 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019524 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021010 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018549 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027721 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011323 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042964 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046717 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.040710 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018538 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025701 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031300 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029176 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017393 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025730 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.024882 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025158 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016431 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.010904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.436714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3541824259 9.6377940720
2 0.3583213623 9.7504202611
3 0.4369096846 11.8889172928
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.838810619156419
@@ 4 2 -106.834671682739696
@@ 4 3 -106.756083360468466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution (+/-): 0.5840 % / 1.8426 %
||T1||/||T2|| : 6.3411
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 | 28 | | 0.574024 |
| 2 3 | 2 1 | 29 | | -0.352258 |
| 3 2 | 1 1 | 13 | | 0.574024 |
| 3 2 | 2 1 | 14 | | -0.352258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006967 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006967 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007505 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007615 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007615 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007505 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006343 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006814 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010872 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016061 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019895 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012591 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014695 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014526 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010310 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011221 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017251 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019091 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010511 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011395 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009540 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010605 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006925 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008405 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007451 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008940 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008137 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012768 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020900 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019346 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023258 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016582 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020283 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008123 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009266 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010739 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012846 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013099 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015652 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008774 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009818 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006245 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007014 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006715 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011720 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008469 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012341 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008551 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012682 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007196 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008538 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007141 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008547 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006851 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007265 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008798 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006851 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007265 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008798 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014075 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023438 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026518 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023667 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007440 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013476 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006343 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006814 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017251 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019091 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010511 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011395 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009540 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010605 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006925 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008405 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007451 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008940 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023438 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026518 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023667 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010872 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016061 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019895 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008774 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009818 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006245 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007014 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006715 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007440 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013476 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014695 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014526 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010310 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011221 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008137 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012591 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020900 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023258 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020283 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009266 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012846 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015652 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014075 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012768 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011720 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012341 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012682 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008538 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008547 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019346 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008469 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016582 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008551 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008123 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010739 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007196 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013099 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4511 %
Double Excitation Contribution (+/-): 0.6191 % / 1.9298 %
||T1||/||T2|| : 6.1833
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 | 28 | | 0.587881 |
| 2 3 | 2 1 | 29 | | -0.339108 |
| 3 2 | 1 1 | 13 | | -0.587882 |
| 3 2 | 2 1 | 14 | | 0.339108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007162 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007162 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007722 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007722 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007722 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007722 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006523 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007013 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011198 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016537 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020452 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013016 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014736 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014445 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010100 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010892 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017726 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019625 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011682 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009765 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010862 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007117 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008635 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007648 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009168 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008325 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009531 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013616 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021558 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020376 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023952 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017446 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020829 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008597 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009499 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011274 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013127 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013670 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015986 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008429 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009470 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006779 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006478 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011518 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008597 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011965 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008762 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012387 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007398 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008216 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007140 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008089 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007036 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007462 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009017 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007036 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007462 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009017 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015237 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024609 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027520 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024513 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008875 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014080 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006523 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017726 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019625 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011682 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009765 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010862 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007117 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008635 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007648 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009168 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024609 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027520 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024513 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011198 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016537 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020452 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008429 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009470 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006779 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006478 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008875 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014080 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014736 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014445 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010100 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010892 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008325 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009531 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013016 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021558 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023952 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020829 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009499 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013127 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015986 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015237 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013616 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011518 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011965 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012387 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008216 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008089 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020376 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008597 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017446 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008762 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008597 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011274 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007398 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013670 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.006386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3588 %
Double Excitation Contribution (+/-): 0.7237 % / 1.9174 %
||T1||/||T2|| : 6.0714
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 | 28 | | 0.379592 |
| 2 3 | 2 1 | 29 | | 0.554315 |
| 3 2 | 1 1 | 13 | | 0.379596 |
| 3 2 | 2 1 | 14 | | 0.554322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006704 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006704 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007367 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007367 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007199 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007685 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010347 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013966 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008931 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024565 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022655 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010023 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.015828 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018601 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006936 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013080 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014265 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007060 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007540 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006916 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006806 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024989 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015362 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015638 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016942 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014708 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013517 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006621 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006812 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.008101 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009426 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011222 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.015222 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.016981 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009862 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011031 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009351 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010418 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007060 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006786 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008249 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008121 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009347 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013350 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018652 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019002 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021228 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012459 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019502 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007518 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008365 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.010608 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.012885 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011984 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014452 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009820 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016527 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018821 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015797 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006998 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008398 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013993 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021511 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013080 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014265 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007060 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007540 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006916 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006806 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016527 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018820 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015797 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.010347 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013966 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.015222 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.016981 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009862 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011031 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009351 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010418 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013993 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021511 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024565 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022655 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010023 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.015828 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018600 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006936 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008930 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006998 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008398 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007060 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006786 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008249 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008121 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009346 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015361 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016942 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013517 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006621 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.008101 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011222 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009820 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024989 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013350 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018652 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021228 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019502 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008365 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.012885 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014451 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015638 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019002 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014708 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012458 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007518 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006812 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.010608 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009426 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.006501
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= 0.436910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354184 9.637838
2 0.358323 9.750465
3 0.436911 11.888964
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.756081636164723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution (+/-): 0.5840 % / 1.8426 %
||T1||/||T2|| : 6.3411
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 | 28 | | 0.574022 |
| 2 3 | 2 1 | 29 | | -0.352260 |
| 3 2 | 1 1 | 13 | | 0.574022 |
| 3 2 | 2 1 | 14 | | -0.352260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006967 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006967 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007505 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007615 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007615 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007505 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006343 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006814 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010872 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016061 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019895 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012591 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014695 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014526 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010310 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011221 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017251 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019091 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010511 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011395 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009540 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010605 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006925 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008405 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007451 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008940 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008137 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012768 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020899 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019346 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023258 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016581 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020283 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008123 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009266 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010739 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012846 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013099 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015652 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008775 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009818 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006245 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007014 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006715 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011720 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008469 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012341 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008551 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012682 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007196 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008539 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007141 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008547 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006851 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007265 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008798 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006851 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007265 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008798 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014075 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023438 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026518 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023667 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007440 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013476 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006343 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006814 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017251 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019091 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010511 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011395 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009540 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010605 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006925 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008405 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007451 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008940 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023438 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026518 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023667 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010872 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016061 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019895 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008775 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009818 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006245 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007014 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006715 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007440 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013476 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014695 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014526 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010310 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011221 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008137 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012591 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020899 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023258 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020283 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009266 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012846 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015652 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014075 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012768 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011720 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012341 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012682 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008539 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008547 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019346 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008469 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016581 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008551 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008123 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010739 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007196 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013099 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.006231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4511 %
Double Excitation Contribution (+/-): 0.6191 % / 1.9298 %
||T1||/||T2|| : 6.1833
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 | 28 | | 0.587881 |
| 2 3 | 2 1 | 29 | | -0.339108 |
| 3 2 | 1 1 | 13 | | -0.587882 |
| 3 2 | 2 1 | 14 | | 0.339108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007162 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007162 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007722 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007722 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007722 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007722 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006523 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007013 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011198 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016537 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020452 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013016 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014736 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014445 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010100 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010892 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017726 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019625 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011682 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009765 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010862 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007117 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008635 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007648 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009168 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008325 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009531 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013616 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021558 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020376 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023952 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017446 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020829 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008597 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009499 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011274 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013127 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013670 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015986 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008429 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009470 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006779 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006478 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011518 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008597 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011965 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008762 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012387 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007398 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008216 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007140 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008089 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007036 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007462 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009017 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007036 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007462 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009017 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015237 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024609 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027520 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024513 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008875 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014080 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006523 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017726 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019625 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011682 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009765 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010862 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007117 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008635 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007648 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009168 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024609 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027520 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024513 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011198 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016537 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020452 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008429 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009470 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006779 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006478 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008875 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014080 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014736 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014445 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010100 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010892 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008325 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009531 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013016 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021558 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023952 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020829 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009499 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013127 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015986 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015237 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013616 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011518 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011965 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012387 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008216 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008089 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020376 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008597 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017446 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008762 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008597 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011274 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007398 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013670 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.006386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3588 %
Double Excitation Contribution (+/-): 0.7237 % / 1.9174 %
||T1||/||T2|| : 6.0714
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 | 28 | | 0.379594 |
| 2 3 | 2 1 | 29 | | 0.554313 |
| 3 2 | 1 1 | 13 | | 0.379598 |
| 3 2 | 2 1 | 14 | | 0.554321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006704 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006704 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007367 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007367 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007199 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007685 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010347 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013966 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008931 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024565 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022655 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010023 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.015828 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018600 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006936 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013080 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014265 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007060 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007540 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006916 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006806 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024989 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015362 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015638 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016942 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014708 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013518 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006621 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006813 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.008101 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009426 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011222 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.015222 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.016981 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009862 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011031 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009351 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010418 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007060 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006786 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008249 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008121 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009347 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013350 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018652 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019002 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021228 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012459 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019502 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007518 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008365 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.010608 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.012885 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011984 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014452 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009820 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016527 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018821 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015797 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006998 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008398 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013993 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021511 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013080 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014265 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007060 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007540 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006916 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006806 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016527 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018821 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015797 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.010347 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013966 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.015222 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.016981 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009862 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011031 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009351 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010418 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013993 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021511 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024565 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022655 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010023 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.015828 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018600 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006936 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008931 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006998 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008398 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007060 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006786 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008249 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008121 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009346 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015361 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016942 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013517 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006621 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.008101 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011222 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009820 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024989 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013350 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018652 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021228 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019502 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008365 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.012885 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014451 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015638 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019001 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014708 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012458 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007518 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006812 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.010608 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009426 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.006501
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= 0.358323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354128 9.636310
2 0.358294 9.749680
Converged root to diff. 0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.834698872680306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6302 %
Double Excitation Contribution (+/-): 0.5688 % / 1.8010 %
||T1||/||T2|| : 6.4186
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 | 28 | | 0.574269 |
| 2 3 | 2 1 | 29 | | -0.352278 |
| 3 2 | 1 1 | 13 | | 0.574269 |
| 3 2 | 2 1 | 14 | | -0.352278 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006962 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006962 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007496 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007607 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007607 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007496 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006604 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010829 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015990 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019868 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012206 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014514 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014380 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010267 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011205 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016861 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018716 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010363 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011257 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009463 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010531 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006889 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008368 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007425 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008912 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008132 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009314 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012425 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020404 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018942 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022849 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016276 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019967 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008066 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009216 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010661 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012769 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013073 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015626 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008598 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009650 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006171 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006945 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006675 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011486 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008311 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012154 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008424 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012530 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007148 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008492 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007124 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008533 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006811 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007239 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008795 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006811 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007239 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008795 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013737 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022993 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026145 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023379 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007261 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013254 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006604 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016861 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018716 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010363 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011257 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009463 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010531 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006889 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008368 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007425 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008912 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022993 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026145 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023379 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010829 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015990 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019868 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008598 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009650 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006171 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006945 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006675 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007261 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013254 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014514 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014380 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010267 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011205 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008132 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009314 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012206 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020404 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022849 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019967 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009216 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012769 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015626 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013737 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012425 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011486 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012154 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012530 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008492 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008533 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018942 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008311 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016276 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008424 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008066 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010661 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007148 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013073 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.006158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5104 %
Double Excitation Contribution (+/-): 0.6026 % / 1.8871 %
||T1||/||T2|| : 6.2583
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 | 28 | | 0.588169 |
| 2 3 | 2 1 | 29 | | -0.339075 |
| 3 2 | 1 1 | 13 | | -0.588169 |
| 3 2 | 2 1 | 14 | | 0.339075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007157 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007157 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007713 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007713 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007713 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007713 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006797 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011153 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016462 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020421 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012628 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014561 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014302 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010055 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010872 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017325 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019238 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010636 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011540 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009686 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010786 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007078 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008597 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007620 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009139 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008318 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009526 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013253 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021057 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019958 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023536 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017125 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020506 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008538 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009449 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011189 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013047 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013637 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015959 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008254 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009302 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006707 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006436 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011304 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008434 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011790 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008636 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012245 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007347 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008170 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007120 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008077 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006995 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007434 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009012 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006995 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007434 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009012 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014937 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024168 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027133 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024216 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008753 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013886 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006797 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017325 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019238 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010636 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011540 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009686 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010786 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007078 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008597 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007620 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009139 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024168 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027133 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024216 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011153 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016462 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020421 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008254 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009302 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006707 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006436 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008753 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013886 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014561 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014302 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010055 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010872 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008318 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009526 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012628 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021057 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023536 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020506 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009449 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013047 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015959 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014937 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013253 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011304 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011790 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012245 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008170 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008077 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019958 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008434 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017125 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008636 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008538 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011189 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007347 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013637 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.006311
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354139 9.636606
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.838854265470843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6334 %
Double Excitation Contribution (+/-): 0.5679 % / 1.7987 %
||T1||/||T2|| : 6.4229
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 | 28 | | 0.574265 |
| 2 3 | 2 1 | 29 | | -0.352298 |
| 3 2 | 1 1 | 13 | | 0.574265 |
| 3 2 | 2 1 | 14 | | -0.352298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006961 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006961 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007496 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007606 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007606 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007496 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006594 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010826 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015987 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019863 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012191 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014507 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014373 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010265 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011203 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016843 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018695 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010353 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011246 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009457 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010525 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006887 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008366 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007421 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008908 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008127 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009309 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012410 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020381 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018922 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022826 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016264 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019954 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008062 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009213 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010658 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012767 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013068 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015622 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008592 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009643 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006167 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006940 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006671 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011476 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008304 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012146 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008415 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012521 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007145 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008490 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007121 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008530 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006806 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007235 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008790 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006806 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007235 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008790 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013718 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022971 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026124 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023365 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007252 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013244 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006594 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016843 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018695 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010353 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011246 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009457 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010525 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006887 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008366 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007421 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008908 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022971 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026124 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023365 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010826 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015987 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019863 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008592 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009643 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006167 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006940 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006671 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007252 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013244 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014507 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014373 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010265 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011203 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008127 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009309 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012191 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020381 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022826 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019954 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009213 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012767 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015622 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013718 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012410 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011476 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012146 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012521 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008490 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008530 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018922 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008304 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016264 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008415 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008062 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010658 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007145 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013068 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.006154
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9128539415
Total MP2 energy: -107.1865641254
Total CC2 energy: -107.1899231920
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2426447 | 6.60270 | 53254.348 | 92.68 |
| ^1A1 | 2 | 0.3240034 | 8.81658 | 71110.536 | 92.70 |
| ^1A1 | 3 | 0.3303213 | 8.98850 | 72497.152 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2419030 | 6.58251 | 53091.561 | 97.07 |
| ^3A1 | 2 | 0.3211696 | 8.73947 | 70488.589 | 97.20 |
| ^3A1 | 3 | 0.3243153 | 8.82507 | 71178.989 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2617609 | 7.12288 | 57449.886 | 92.90 |
| ^1B1 | 2 | 0.3126874 | 8.50866 | 68626.943 | 92.67 |
| ^1B1 | 3 | 0.3430784 | 9.33564 | 75297.011 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2607277 | 7.09476 | 57223.115 | 97.50 |
| ^3B1 | 2 | 0.3115508 | 8.47773 | 68377.504 | 97.13 |
| ^3B1 | 3 | 0.3408750 | 9.27568 | 74813.406 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2617609 | 7.12288 | 57449.886 | 92.90 |
| ^1B2 | 2 | 0.3126874 | 8.50866 | 68626.943 | 92.67 |
| ^1B2 | 3 | 0.3430784 | 9.33564 | 75297.011 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2607277 | 7.09476 | 57223.115 | 97.50 |
| ^3B2 | 2 | 0.3115508 | 8.47773 | 68377.504 | 97.13 |
| ^3B2 | 3 | 0.3408750 | 9.27568 | 74813.406 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3303212 | 8.98850 | 72497.126 | 92.96 |
| ^1A2 | 2 | 0.3315634 | 9.02230 | 72769.754 | 93.18 |
| ^1A2 | 3 | 0.4085344 | 11.11679 | 89662.929 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3283305 | 8.93433 | 72060.210 | 97.60 |
| ^3A2 | 2 | 0.3312444 | 9.01362 | 72699.736 | 97.47 |
| ^3A2 | 3 | 0.4068115 | 11.06990 | 89284.811 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9472785245
2 ^1A1 -106.8659197474
3 ^1A1 -106.8596018598
1 ^3A1 -106.9480202384
2 ^3A1 -106.8687535454
3 ^3A1 -106.8656078508
1 ^1B1 -106.9281622506
2 ^1B1 -106.8772358272
3 ^1B1 -106.8468447653
1 ^3B1 -106.9291954928
2 ^3B1 -106.8783723588
3 ^3B1 -106.8490482280
1 ^1B2 -106.9281622506
2 ^1B2 -106.8772358272
3 ^1B2 -106.8468447653
1 ^3B2 -106.9291954928
2 ^3B2 -106.8783723588
3 ^3B2 -106.8490482280
1 ^1A2 -106.8596019775
2 ^1A2 -106.8583597921
3 ^1A2 -106.7813888231
1 ^3A2 -106.8615927134
2 ^3A2 -106.8586788204
3 ^3A2 -106.7831116570
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.1899231920
Total CCSD energy: -107.1850142417
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2806766 | 7.63760 | 61601.395 | 95.48 |
| ^1A1 | 2 | 0.3570643 | 9.71621 | 78366.558 | 95.52 |
| ^1A1 | 3 | 0.3627742 | 9.87159 | 79619.734 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2788542 | 7.58801 | 61201.421 | 98.38 |
| ^3A1 | 2 | 0.3462941 | 9.42314 | 76002.766 | 98.70 |
| ^3A1 | 3 | 0.3591377 | 9.77263 | 78821.612 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2904762 | 7.90426 | 63752.149 | 95.33 |
| ^1B1 | 2 | 0.3493608 | 9.50659 | 76675.828 | 95.55 |
| ^1B1 | 3 | 0.3722661 | 10.12988 | 81702.961 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2871229 | 7.81301 | 63016.194 | 98.50 |
| ^3B1 | 2 | 0.3470644 | 9.44410 | 76171.838 | 98.46 |
| ^3B1 | 3 | 0.3690559 | 10.04252 | 80998.412 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2904762 | 7.90426 | 63752.149 | 95.33 |
| ^1B2 | 2 | 0.3493608 | 9.50659 | 76675.828 | 95.55 |
| ^1B2 | 3 | 0.3722661 | 10.12988 | 81702.961 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2871229 | 7.81301 | 63016.194 | 98.50 |
| ^3B2 | 2 | 0.3470644 | 9.44410 | 76171.838 | 98.46 |
| ^3B2 | 3 | 0.3690559 | 10.04252 | 80998.412 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3570618 | 9.71615 | 78366.013 | 95.35 |
| ^1A2 | 2 | 0.3584519 | 9.75397 | 78671.091 | 95.58 |
| ^1A2 | 3 | 0.4388939 | 11.94291 | 96326.083 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3532659 | 9.61285 | 77532.893 | 98.60 |
| ^3A2 | 2 | 0.3579121 | 9.73928 | 78552.620 | 98.52 |
| ^3A2 | 3 | 0.4367136 | 11.88358 | 95847.560 | 98.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9043376321
2 ^1A1 -106.8279499263
3 ^1A1 -106.8222400362
1 ^3A1 -106.9061600449
2 ^3A1 -106.8387201551
3 ^3A1 -106.8258765487
1 ^1B1 -106.8945380752
2 ^1B1 -106.8356534622
3 ^1B1 -106.8127481561
1 ^3B1 -106.8978913345
2 ^3B1 -106.8379498096
3 ^3B1 -106.8159583186
1 ^1B2 -106.8945380752
2 ^1B2 -106.8356534622
3 ^1B2 -106.8127481561
1 ^3B2 -106.8978913345
2 ^3B2 -106.8379498096
3 ^3B2 -106.8159583186
1 ^1A2 -106.8279524117
2 ^1A2 -106.8265623723
3 ^1A2 -106.7461203112
1 ^3A2 -106.8317483871
2 ^3A2 -106.8271021681
3 ^3A2 -106.7483006193
Total SCF energy: -106.9128539415
Total RSTAR energy: -107.1850142417
Total CC3 energy: -107.1929930451
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2776394 | 7.55495 | 60934.812 | 91.89 |
| ^1A1 | 2 | 0.3572270 | 9.72064 | 78402.257 | 92.89 |
| ^1A1 | 3 | 0.3609424 | 9.82174 | 79217.695 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2762172 | 7.51625 | 60622.673 | 96.80 |
| ^3A1 | 2 | 0.3480505 | 9.47094 | 76388.251 | 97.81 |
| ^3A1 | 3 | 0.3579251 | 9.73964 | 78555.488 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2895244 | 7.87836 | 63543.255 | 92.27 |
| ^1B1 | 2 | 0.3475381 | 9.45699 | 76275.791 | 92.16 |
| ^1B1 | 3 | 0.3724165 | 10.13397 | 81735.970 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2871536 | 7.81385 | 63022.920 | 97.36 |
| ^3B1 | 2 | 0.3457161 | 9.40741 | 75875.920 | 97.10 |
| ^3B1 | 3 | 0.3696088 | 10.05757 | 81119.749 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2895244 | 7.87836 | 63543.255 | 92.27 |
| ^1B2 | 2 | 0.3475381 | 9.45699 | 76275.791 | 92.16 |
| ^1B2 | 3 | 0.3724165 | 10.13397 | 81735.970 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2871536 | 7.81385 | 63022.920 | 97.36 |
| ^3B2 | 2 | 0.3457161 | 9.40741 | 75875.920 | 97.10 |
| ^3B2 | 3 | 0.3696088 | 10.05757 | 81119.749 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3572214 | 9.72049 | 78401.033 | 92.57 |
| ^1A2 | 2 | 0.3586692 | 9.75988 | 78718.782 | 92.78 |
| ^1A2 | 3 | 0.4387487 | 11.93896 | 96294.215 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3541388 | 9.63661 | 77724.477 | 97.63 |
| ^3A2 | 2 | 0.3582942 | 9.74968 | 78636.481 | 97.51 |
| ^3A2 | 3 | 0.4369114 | 11.88896 | 95890.970 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9153536095
2 ^1A1 -106.8357660724
3 ^1A1 -106.8320506646
1 ^3A1 -106.9167758226
2 ^3A1 -106.8449425617
3 ^3A1 -106.8350679018
1 ^1B1 -106.9034686707
2 ^1B1 -106.8454549651
3 ^1B1 -106.8205765610
1 ^3B1 -106.9058394918
2 ^3B1 -106.8472769146
3 ^3B1 -106.8233842673
1 ^1B2 -106.9034686707
2 ^1B2 -106.8454549651
3 ^1B2 -106.8205765610
1 ^3B2 -106.9058394918
2 ^3B2 -106.8472769146
3 ^3B2 -106.8233842673
1 ^1A2 -106.8357716522
2 ^1A2 -106.8343238794
3 ^1A2 -106.7542443129
1 ^3A2 -106.8388542655
2 ^3A2 -106.8346988727
3 ^3A2 -106.7560816362
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5859.367 717.291
Date and time (Linux) : Wed Oct 9 17:24:44 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 37 minutes 41 seconds
Total wall time used in DALTON: 11 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 17:24:44 2019
Host name : nazare078.cluster
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