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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-22.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 17:12:42 2019
Host name : nazare066.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 2.200
*******************************************************************
*********** 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 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
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 0.99 seconds
Total CPU time used in HERMIT: 1.02 seconds
Total wall time used in HERMIT: 0.16 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:42 2019
Host name : nazare066.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 0.32 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.738767343 1.86D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.968109
@ MULPOP Li 0.81; F -0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.855381814 7.53D-01 -1.17D-01 4 1 1 0
Virial theorem: -V/T = 2.003234
@ MULPOP Li 0.33; F -0.33;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.876093977 1.52D-01 -2.07D-02 4 1 1 0
Virial theorem: -V/T = 1.990765
@ MULPOP Li 0.37; F -0.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.878383983 3.25D-02 -2.29D-03 4 1 1 0
Virial theorem: -V/T = 1.992536
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 5 -106.878612272 7.95D-03 -2.28D-04 4 1 1 0
Virial theorem: -V/T = 1.992440
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 6 -106.878628229 1.59D-03 -1.60D-05 4 1 1 0
Virial theorem: -V/T = 1.992462
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 7 -106.878628781 2.46D-04 -5.52D-07 4 1 1 0
Virial theorem: -V/T = 1.992469
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 8 -106.878628789 3.31D-05 -7.98D-09 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 9 -106.878628789 6.01D-06 -1.58D-10 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 10 -106.878628789 1.05D-06 -5.16D-12 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 11 -106.878628789 3.39D-07 -9.95D-14 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.878628789127 3.39D-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 -26.12919728 -2.40366426 -1.41497697 -0.53328457 0.00818864
0.06049063 0.11497786 0.19306913 0.23756167 0.30437048
0.39190036 0.57676137 0.74704348 0.75111089 0.77125620
0.99679869 1.16241593 1.32258425 1.61120343 2.23699080
2.57411623 3.35400903 3.94929333 4.79382791
2 B1 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416
0.73664117 0.77431723 0.92850583 1.01659764 1.36300376
2.82108811 4.41627138 7.49598844 7.50850263 9.20054378
9.49826781
3 B2 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416
0.73664117 0.77431723 0.92850583 1.01659764 1.36300376
2.82108811 4.41627138 7.49598844 7.50850263 9.20054378
9.49826781
4 A2 0.23756167 0.74704348 0.77125620 2.57411623 7.49224361
9.12236099
E(LUMO) : 0.00818864 au (symmetry 1)
- E(HOMO) : -0.53110057 au (symmetry 3)
------------------------------------------
gap : 0.53928920 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.577 0.074
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.878628789127
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.151356061854
@ Final gradient norm: 0.000000338995
Date and time (Linux) : Wed Oct 9 17:12:42 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0001 0.9734 0.1392 -0.0481 0.0300 0.0066 0.0486
2 Li :s 0.0003 0.0137 -0.4548 0.8142 -0.2292 -0.1730 0.8537
3 Li :s 0.0034 -0.0281 0.0679 -0.1686 0.4878 0.2088 0.9071
4 Li :s 0.0001 -0.0083 0.2206 -0.3995 -1.2127 -0.7756 -2.7780
5 Li :pz 0.0049 -0.0910 -0.5406 1.3517 0.1464 -0.4086 -0.8303
6 Li :pz -0.0028 0.0477 0.2817 -0.7604 -0.0127 0.9950 -0.4002
7 Li :pz -0.0019 0.0350 0.2071 -0.5144 0.4264 -1.1164 0.8036
8 Li :dxx -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298
9 Li :dyy -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298
10 Li :dzz 0.0001 -0.0008 -0.0189 0.0595 -0.0272 -0.0387 -0.0922
11 Li :dxx -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023
12 Li :dyy -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023
13 Li :dzz -0.0003 0.0030 0.0244 -0.0736 0.0575 0.1564 0.4676
14 Li :fxxz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223
15 Li :fyyz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223
16 Li :fzzz 0.0001 0.0013 -0.0011 -0.0003 0.0023 -0.0270 0.0250
17 F :s 0.9945 -0.0024 0.0072 0.0050 -0.0004 -0.0058 -0.0080
18 F :s -0.0182 0.1137 -0.9433 -0.0225 0.0258 0.0338 -0.0241
19 F :s 0.0071 -0.0034 -0.0150 0.0315 -0.0037 0.0048 -0.0029
20 F :s -0.0028 0.0053 0.1535 -0.4267 0.0584 0.1147 0.1942
21 F :pz -0.0005 -0.0657 0.0299 -0.9555 0.0081 0.0290 0.0081
22 F :pz 0.0000 0.0005 0.0283 -0.0203 0.0029 0.0240 0.0074
23 F :pz 0.0009 0.0074 -0.0259 0.0381 -0.0112 -0.0588 -0.1262
27 F :dxx 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053
28 F :dyy 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053
29 F :dzz 0.0029 0.0034 -0.0196 0.0350 -0.0014 0.0038 -0.0009
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0853 -0.0000 -0.0521 -0.1199 0.1798 -0.0000 0.0105
2 Li :s 0.7677 -0.0000 -0.0326 0.4241 0.5052 -0.0000 0.1393
3 Li :s 0.4979 0.0000 -0.2856 0.2460 -0.6843 0.0000 -0.6747
4 Li :s -1.4951 -0.0000 -0.4739 1.7043 -1.1244 0.0000 -0.2669
5 Li :pz -0.8422 0.0000 -1.7194 -0.5336 -2.0369 -0.0000 0.1073
6 Li :pz 1.9279 -0.0000 2.5468 1.1360 2.5211 -0.0000 0.4903
7 Li :pz -0.4165 -0.0000 0.0514 -0.0869 0.3368 0.0000 -0.2020
8 Li :dxx -0.0940 -0.1276 0.1647 0.0903 -0.3822 0.5945 0.1766
9 Li :dyy -0.0940 0.1276 0.1647 0.0903 -0.3822 -0.5945 0.1766
10 Li :dzz -0.0307 0.0000 -0.1447 0.3657 0.0608 0.0000 -0.1563
11 Li :dxx 0.4052 0.5855 -0.1091 -0.6704 0.5471 -0.3793 -0.0051
12 Li :dyy 0.4052 -0.5855 -0.1091 -0.6704 0.5471 0.3793 -0.0051
13 Li :dzz -0.2195 -0.0000 0.8640 -0.8910 0.0505 0.0000 0.4210
14 Li :fxxz -0.0861 -0.0208 -0.0511 -0.1169 -0.2434 -0.2907 -0.4844
15 Li :fyyz -0.0861 0.0208 -0.0511 -0.1169 -0.2434 0.2907 -0.4844
16 Li :fzzz -0.0929 0.0000 -0.0796 -0.1090 -0.2866 0.0000 0.2220
17 F :s -0.0089 -0.0000 -0.0331 0.0186 -0.0144 0.0000 -0.0036
18 F :s -0.1291 0.0000 -0.2692 0.1177 0.1628 0.0000 0.0487
19 F :s -0.0520 0.0000 0.1025 0.0075 -0.1172 0.0000 -0.0891
20 F :s 0.3545 -0.0000 -0.2964 -0.4625 1.3008 -0.0000 0.0811
21 F :pz 0.0131 -0.0000 -0.2079 0.0130 -0.1980 0.0000 -0.1170
22 F :pz 0.0756 0.0000 0.1201 -0.0301 0.1301 -0.0000 0.0699
23 F :pz 0.0068 -0.0000 -0.3954 0.3261 -0.0193 0.0000 -0.4708
24 F :dxx -0.0039 -0.0001 0.0131 -0.0016 -0.0100 -0.0012 -0.0080
25 F :dyy -0.0039 0.0001 0.0131 -0.0016 -0.0100 0.0012 -0.0080
26 F :dzz -0.0040 -0.0000 0.0108 0.0001 -0.0062 -0.0000 -0.0065
27 F :dxx -0.0365 0.0071 0.0684 0.0141 -0.0969 0.0086 -0.0798
28 F :dyy -0.0365 -0.0071 0.0684 0.0141 -0.0969 -0.0086 -0.0798
29 F :dzz -0.0489 0.0000 0.0837 -0.0017 -0.0951 0.0000 -0.0521
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 0.0000
2 Li :px 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000
3 Li :px 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 -0.0000
4 Li :dxz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000
5 Li :dxz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000
6 Li :fxxx 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041
7 Li :fxyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124
8 Li :fxzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000
9 F :px -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 0.0000
10 F :px -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 -0.0000
11 F :px -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 -0.0000
13 F :dxz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 -0.0000
14 F :fxxx 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001
15 F :fxyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002
16 F :fxzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000
Orbital 8 9 10 11
1 Li :px 1.5564 -7.0426 -4.4162 -5.4854
2 Li :px 0.4972 2.9847 2.5566 2.8521
3 Li :px -0.9662 2.9077 1.6400 2.1120
4 Li :dxz -1.5698 -1.5774 -1.4976 -1.2824
5 Li :dxz 0.3893 0.3273 -0.3331 0.1768
6 Li :fxxx -0.2446 0.3695 0.0018 0.1226
7 Li :fxyy -0.2446 0.3695 0.0018 0.1226
8 Li :fxzz -0.9243 -0.4134 -0.8134 -0.3249
9 F :px 0.2264 0.3304 -0.1277 -0.3194
10 F :px 0.0123 0.1012 -1.6699 0.1173
11 F :px 1.2572 1.3564 3.8255 1.8832
12 F :dxz 0.0055 0.0195 0.0119 0.0023
13 F :dxz -0.0591 -0.0162 0.0656 -1.1524
14 F :fxxx -0.0028 -0.0085 0.1089 -0.0177
15 F :fxyy -0.0028 -0.0085 0.1089 -0.0177
16 F :fxzz -0.0016 -0.0081 0.1086 -0.0117
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 -0.0000
2 Li :py 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000
3 Li :py 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 0.0000
4 Li :dyz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000
5 Li :dyz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000
6 Li :fxxy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124
7 Li :fyyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041
8 Li :fyzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000
9 F :py -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 -0.0000
10 F :py -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 0.0000
11 F :py -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 0.0000
13 F :dyz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 0.0000
14 F :fxxy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002
15 F :fyyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001
16 F :fyzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000
Orbital 8 9 10 11
1 Li :py 1.5564 -7.0426 -4.4162 -5.4854
2 Li :py 0.4972 2.9847 2.5566 2.8521
3 Li :py -0.9662 2.9077 1.6400 2.1120
4 Li :dyz -1.5698 -1.5774 -1.4976 -1.2824
5 Li :dyz 0.3893 0.3273 -0.3331 0.1768
6 Li :fxxy -0.2446 0.3695 0.0018 0.1226
7 Li :fyyy -0.2446 0.3695 0.0018 0.1226
8 Li :fyzz -0.9243 -0.4134 -0.8134 -0.3249
9 F :py 0.2264 0.3304 -0.1277 -0.3194
10 F :py 0.0123 0.1012 -1.6699 0.1173
11 F :py 1.2572 1.3564 3.8255 1.8832
12 F :dyz 0.0055 0.0195 0.0119 0.0023
13 F :dyz -0.0591 -0.0162 0.0656 -1.1524
14 F :fxxy -0.0028 -0.0085 0.1089 -0.0177
15 F :fyyy -0.0028 -0.0085 0.1089 -0.0177
16 F :fyzz -0.0016 -0.0081 0.1086 -0.0117
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2551 -1.1890 0.8321 -0.3005 0.0633 0.1105
2 Li :dxy 1.1710 0.7587 -0.4835 0.1071 -0.0391 -0.0374
3 Li :fxyz -0.0417 0.5815 0.8165 -0.3036 0.0203 0.1147
4 F :dxy -0.0001 0.0023 0.0157 -0.0080 -0.0290 1.1709
5 F :dxy 0.0143 -0.0172 -0.0042 1.0725 0.0036 -0.6403
6 F :fxyz -0.0011 0.0014 0.0007 -0.0036 1.0008 0.0311
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 17:12:42 2019
Host name : nazare066.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 -26.1292
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4037
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 : -107.1507939877538149
Iter. 1: Coupled cluster CC2 energy : -107.1506651013651350
Iter. 2: Coupled cluster CC2 energy : -107.1533480902855757
Iter. 3: Coupled cluster CC2 energy : -107.1541590961394945
Iter. 4: Coupled cluster CC2 energy : -107.1540362581605024
Iter. 5: Coupled cluster CC2 energy : -107.1540262210827734
Iter. 6: Coupled cluster CC2 energy : -107.1540434541850999
Iter. 7: Coupled cluster CC2 energy : -107.1540446238392690
Iter. 8: Coupled cluster CC2 energy : -107.1540435153987261
Iter. 9: Coupled cluster CC2 energy : -107.1540436351240970
Iter. 10: Coupled cluster CC2 energy : -107.1540436838345016
Iter. 11: Coupled cluster CC2 energy : -107.1540436988117762
Iter. 12: Coupled cluster CC2 energy : -107.1540436958606506
CC2 energy converged to within 0.10D-07 is -107.154043695861
Final 2-norm of the CC vector function: 1.45010945D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total MP2 energy: -107.1507939878
Total CC2 energy: -107.1540436959
+--------------------------------------------+
! 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 0.2425190159 6.5992781192
2 0.3237449611 8.8095485223
3 0.3415798809 9.2948613767
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.911524679984311
@@ 1 2 -106.830298734768746
@@ 1 3 -106.812463814992057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7762 %
Double Excitation Contribution : 7.2238 %
||T1||/||T2|| : 3.5837
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 | | 0.838444 |
| 1 1 | 2 2 | 30 | | 0.299984 |
| 1 1 | 3 2 | 31 | | -0.293778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.065992 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.061781 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060737 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.062920 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.061781 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060737 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.062920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192641
Printed all double excitations greater than 0.053754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7585 %
Double Excitation Contribution : 7.2415 %
||T1||/||T2|| : 3.5790
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 | | 0.243881 |
| 1 1 | 2 2 | 30 | | -0.838146 |
| 1 1 | 3 2 | 31 | | -0.298562 |
| 1 1 | 4 2 | 32 | | 0.194904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.075971 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.056842 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065916 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.055292 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.056842 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065916 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3930 %
Double Excitation Contribution : 6.6070 %
||T1||/||T2|| : 3.7597
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 | | 0.608774 |
| 2 2 | 2 1 | 58 | | -0.286759 |
| 3 3 | 1 1 | 72 | | -0.608774 |
| 3 3 | 2 1 | 73 | | 0.286759 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061623 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061623 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051408
--------------------------
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 0.2417495738 6.5783405363
2 0.3210838589 8.7371362477
3 0.3351082781 9.1187601086
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.912294122020981
@@ 1 2 -106.832959836976798
@@ 1 3 -106.818935417712922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1358 %
Double Excitation Contribution (+/-): 1.0330 % / 1.8312 %
||T1||/||T2|| : 5.8236
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 | | 0.852229 |
| 1 1 | 2 2 | 30 | | 0.316575 |
| 1 1 | 3 2 | 31 | | -0.296733 |
| 1 1 | 4 2 | 32 | | -0.203533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.008415 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.008431 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.013947 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.008495 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.008130 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.007391 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008166 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010521 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012253 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.013025 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.010475 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.008469 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010442 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008104 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032791 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019256 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007068 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023918 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.014370 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015504 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019076 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.012651 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007911 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.010947 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.008324 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.009443 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008710 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007041 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008581 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.015825 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018522 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.026994 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.031455 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.028099 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030812 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.028341 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.031990 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.013194 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015169 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.020201 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.021837 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.022323 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.023809 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.007695 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.007782 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007956 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.010445 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.009597 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.010969 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.009048 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.010809 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007027 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.007599 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.008136 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008648 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.008702 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010844 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.007820 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.008514 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.010509 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.012354 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007899 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008375 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007296 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008581 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.015825 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018522 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.026994 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.031455 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.028099 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030812 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.028341 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.031990 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.013194 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015169 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.020201 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.021837 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.022323 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.023809 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.007695 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.007782 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007956 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.010445 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.009597 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.010969 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.009048 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.010809 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007027 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.007599 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.008136 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008648 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.008702 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010844 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.007820 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.008514 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.010509 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.012354 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007899 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008375 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.006770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1499 %
Double Excitation Contribution (+/-): 1.0545 % / 1.7956 %
||T1||/||T2|| : 5.8384
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 | | 0.257157 |
| 1 1 | 2 2 | 30 | | -0.840461 |
| 1 1 | 3 2 | 31 | | -0.314060 |
| 1 1 | 4 2 | 32 | | 0.200922 |
| 1 1 | 6 2 | 34 | | 0.212877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 1 | 34 2 | (+) 563 | 0.007603 |
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | -0.008346 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.013675 |
| 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.007984 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008324 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.007376 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.008011 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.010296 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.011841 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.012831 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.009648 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.008237 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009579 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.011727 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.007753 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.008940 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.033379 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.018440 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.008981 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022171 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.017821 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.016342 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017792 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010970 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.007805 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011543 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008408 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.007067 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008551 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006764 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.009931 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011009 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010503 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010121 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.009844 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.010659 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006964 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.007167 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007605 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.016451 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.017383 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.026308 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.028300 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029210 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.032817 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.025026 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027578 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.014530 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.016614 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.017509 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.019423 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.023626 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.025013 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.007590 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.007659 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.009607 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010594 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.011004 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011390 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.009751 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.010639 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006794 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007381 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.008539 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.009029 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006801 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008551 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006764 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.009931 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011009 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010503 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010121 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.009844 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.010659 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006964 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.007167 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007605 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.016451 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.017383 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.026308 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.028300 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029210 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.032817 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.025026 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027578 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.014530 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.016614 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.017509 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.019423 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.023626 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.025013 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.007590 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.007659 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.009607 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010594 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.011004 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011390 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.009751 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.010639 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006794 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007381 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.008539 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.009029 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.006753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7717 %
Double Excitation Contribution (+/-): 0.8699 % / 1.3583 %
||T1||/||T2|| : 6.6241
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 | | 0.592244 |
| 2 2 | 2 1 | 58 | | -0.324087 |
| 3 3 | 1 1 | 72 | | 0.592244 |
| 3 3 | 2 1 | 73 | | -0.324087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006482 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007181 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007408 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.006756 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009343 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006378 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.009264 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018612 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.020108 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007960 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008475 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.010615 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.010904 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.011555 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011928 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006186 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006246 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008546 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.009112 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009055 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010008 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009767 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010114 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.006172 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006482 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007181 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007408 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.006756 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009343 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006378 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.009264 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018612 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.020108 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007960 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008475 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010615 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.010904 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.011555 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.011928 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006186 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006246 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.008546 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.009112 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009055 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010008 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009767 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010114 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.006172 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016950 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023544 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021774 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010782 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015415 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019000 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008738 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010078 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008743 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009382 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.023143 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023805 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014663 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021013 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020426 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018615 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018771 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008888 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009723 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011767 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013353 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014867 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016644 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023805 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014663 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017972 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010138 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007539 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010987 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008637 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006060 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007556 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006459 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008116 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021013 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020426 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010138 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007539 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018615 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018771 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010987 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008637 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008888 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009723 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011767 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013353 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006060 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007556 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014867 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016644 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006459 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008116 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016950 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023544 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021774 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010782 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.015415 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019000 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008738 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010078 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008743 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009382 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006168 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006730 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006730 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006168 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006730 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.005971
*******************************************************************************
--------------------------
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 0.2722876238 7.4093231463
2 0.3133731233 8.5273164595
3 0.3534096430 9.6167655790
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.881756072081203
@@ 2 2 -106.840670572550849
@@ 2 3 -106.800634052866386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0568 %
Double Excitation Contribution : 6.9432 %
||T1||/||T2|| : 3.6609
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 | | 0.839094 |
| 1 2 | 2 1 | 32 | | 0.308682 |
| 1 2 | 3 1 | 33 | | -0.283930 |
| 1 2 | 4 1 | 34 | | -0.199212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072243 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.067514 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.070420 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059892 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.058308 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.054195 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.059942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192932
Printed all double excitations greater than 0.052700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7454 %
Double Excitation Contribution : 7.2546 %
||T1||/||T2|| : 3.5755
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 | | 0.862562 |
| 2 1 | 2 2 | 17 | | -0.396096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064601 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.067771 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061711 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062361 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066541 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060915 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.071481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1825 %
Double Excitation Contribution : 6.8175 %
||T1||/||T2|| : 3.6970
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 | | -0.256221 |
| 1 2 | 2 1 | 32 | | 0.833940 |
| 1 2 | 3 1 | 33 | | 0.304901 |
| 1 2 | 4 1 | 34 | | -0.200461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.060298 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063211 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.075138 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.060057 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054484 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054630 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.063399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052221
*******************************************************************************
--------------------------
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 0.2710792118 7.3764405837
2 0.3122400359 8.4964835839
3 0.3512741057 9.5586546530
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.882964484057439
@@ 2 2 -106.841803659914689
@@ 2 3 -106.802769590170115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5673 %
Double Excitation Contribution (+/-): 0.7586 % / 1.6741 %
||T1||/||T2|| : 6.3330
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 | | 0.849441 |
| 1 2 | 2 1 | 32 | | 0.329959 |
| 1 2 | 3 1 | 33 | | -0.284423 |
| 1 2 | 4 1 | 34 | | -0.220083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032357 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.033567 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1680 %
Double Excitation Contribution (+/-): 0.9951 % / 1.8369 %
||T1||/||T2|| : 5.8575
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 | | 0.874589 |
| 2 1 | 2 2 | 17 | | -0.416318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.033935 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.7898 % / 1.7148 %
||T1||/||T2|| : 6.2390
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 | | -0.288539 |
| 1 2 | 2 1 | 32 | | 0.834258 |
| 1 2 | 3 1 | 33 | | 0.310178 |
| 1 2 | 4 1 | 34 | | -0.222359 |
| 1 2 | 6 1 | 36 | | -0.203543 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.034570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031652
*******************************************************************************
--------------------------
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 0.2722876238 7.4093231463
2 0.3133731233 8.5273164595
3 0.3534096430 9.6167655790
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.881756072081188
@@ 3 2 -106.840670572550849
@@ 3 3 -106.800634052866371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0568 %
Double Excitation Contribution : 6.9432 %
||T1||/||T2|| : 3.6609
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 | | 0.839094 |
| 1 3 | 2 1 | 38 | | 0.308682 |
| 1 3 | 3 1 | 39 | | -0.283930 |
| 1 3 | 4 1 | 40 | | -0.199212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059892 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.058308 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.059942 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072243 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.067514 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.070420 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.054195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192932
Printed all double excitations greater than 0.052700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7454 %
Double Excitation Contribution : 7.2546 %
||T1||/||T2|| : 3.5755
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 | | 0.862562 |
| 3 1 | 2 2 | 17 | | -0.396096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062361 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066541 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060915 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064601 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.067771 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061711 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.071481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1825 %
Double Excitation Contribution : 6.8175 %
||T1||/||T2|| : 3.6970
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 | | -0.256221 |
| 1 3 | 2 1 | 38 | | 0.833940 |
| 1 3 | 3 1 | 39 | | 0.304901 |
| 1 3 | 4 1 | 40 | | -0.200461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.060298 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054630 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.063399 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063211 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.075138 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.060057 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052221
*******************************************************************************
--------------------------
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 0.2710792118 7.3764405837
2 0.3122400359 8.4964835839
3 0.3512741057 9.5586546530
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.882964484057425
@@ 3 2 -106.841803659914689
@@ 3 3 -106.802769590170115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5673 %
Double Excitation Contribution (+/-): 0.7586 % / 1.6741 %
||T1||/||T2|| : 6.3330
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 | | 0.849441 |
| 1 3 | 2 1 | 38 | | 0.329959 |
| 1 3 | 3 1 | 39 | | -0.284423 |
| 1 3 | 4 1 | 40 | | -0.220083 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032357 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.033567 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1680 %
Double Excitation Contribution (+/-): 0.9951 % / 1.8369 %
||T1||/||T2|| : 5.8575
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 | | 0.874589 |
| 3 1 | 2 2 | 17 | | -0.416318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.033935 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.7898 % / 1.7148 %
||T1||/||T2|| : 6.2390
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 | | -0.288539 |
| 1 3 | 2 1 | 38 | | 0.834258 |
| 1 3 | 3 1 | 39 | | 0.310178 |
| 1 3 | 4 1 | 40 | | -0.222359 |
| 1 3 | 6 1 | 42 | | -0.203543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.034570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031652
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3415798110 9.2948594768
2 0.3428238890 9.3287125606
3 0.4204436070 11.4408525296
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.812463884811720
@@ 4 2 -106.811219806836831
@@ 4 3 -106.733600088827927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1028 %
Double Excitation Contribution : 6.8972 %
||T1||/||T2|| : 3.6740
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 | | 0.607808 |
| 2 3 | 2 1 | 29 | | -0.286301 |
| 3 2 | 1 1 | 13 | | 0.607845 |
| 3 2 | 2 1 | 14 | | -0.286319 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012706 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012704 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013830 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013505 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013503 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013829 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016004 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021632 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030954 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.038418 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028955 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020007 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021951 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014309 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015470 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.041862 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.022839 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.024771 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.018995 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020720 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.020879 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012752 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.044031 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045999 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041021 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020101 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026948 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.033754 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015269 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011422 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014186 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.020839 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017559 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020163 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012584 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013336 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010852 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013516 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015445 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.019342 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013172 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010852 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013516 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015446 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.019344 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013173 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.032177 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.049524 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.051876 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.046839 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015312 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.022470 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016004 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.041858 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022839 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.024770 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.018994 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020719 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.049520 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.051871 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.046837 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021632 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.030953 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038416 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015268 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011421 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015312 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022470 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.020007 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021950 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014308 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015469 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.020878 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.012751 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028955 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.044027 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045996 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041019 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020100 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026947 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.033752 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.032178 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014186 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.020838 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017559 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020161 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012583 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192980
Printed all double excitations greater than 0.010505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3088 %
Double Excitation Contribution : 6.6912 %
||T1||/||T2|| : 3.7343
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 | | 0.610127 |
| 2 3 | 2 1 | 29 | | -0.283509 |
| 3 2 | 1 1 | 13 | | -0.610094 |
| 3 2 | 2 1 | 14 | | 0.283496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012760 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012760 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013888 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013888 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013889 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013889 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.016092 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.021707 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031039 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.038557 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.028553 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019049 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021206 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.014090 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015251 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.042066 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022941 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.024873 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.019079 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.020808 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.020963 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012800 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043787 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.046069 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.041216 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020255 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027244 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.034042 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.015091 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011306 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013341 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.019645 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017263 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019685 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.012822 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013413 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010895 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013574 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015509 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.019423 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013225 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010894 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013574 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015508 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.019422 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013225 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.028553 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.048197 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.051690 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.046735 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.019645 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016094 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042068 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022941 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.024874 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.019080 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020810 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.048200 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.051692 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.046736 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021708 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031041 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038560 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015093 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011306 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019647 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019051 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021208 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014090 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015251 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.020965 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.012801 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028556 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043790 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046071 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041217 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020256 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027246 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.034044 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028556 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013341 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019647 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017265 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019687 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012822 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.193193
Printed all double excitations greater than 0.010347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0278 %
Double Excitation Contribution : 6.9722 %
||T1||/||T2|| : 3.6528
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 | | 0.291100 |
| 2 3 | 2 1 | 29 | | 0.596299 |
| 3 2 | 1 1 | 13 | | 0.291116 |
| 3 2 | 2 1 | 14 | | 0.596328 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012382 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012381 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013585 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013047 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013047 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013584 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011907 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015327 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020583 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015733 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.047174 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047232 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019547 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.030730 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.036021 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.011934 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011871 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023983 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011752 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.012255 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011222 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011269 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.019952 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025761 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.019180 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.011001 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013324 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018316 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.014229 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038014 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.022112 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.024518 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.016519 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019308 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.020614 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.023352 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045255 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.041317 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042406 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017972 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.026984 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031508 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011472 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011884 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017658 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023413 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028914 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.022683 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012852 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014871 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.018575 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.013002 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.013143 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026380 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050034 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023985 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011751 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.012252 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011220 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011268 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023410 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028916 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.022684 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011903 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015323 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020583 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.014229 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038009 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.022110 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.024517 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026381 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050029 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.047168 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047226 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019545 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.030729 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.036020 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.011934 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011870 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015730 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012852 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014871 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.018575 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.016518 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019308 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.020613 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.013143 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.019949 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025762 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.019181 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010998 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013320 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018315 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017655 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.013002 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.023354 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045251 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.041312 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042401 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017971 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.026983 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031507 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011471 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.010562
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395226364 9.2388809082
2 0.3425104305 9.3201829191
3 0.4185349039 11.3889140762
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.814521059418240
@@ 4 2 -106.811533265402701
@@ 4 3 -106.735508791928709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6339 %
Double Excitation Contribution (+/-): 0.7031 % / 1.6630 %
||T1||/||T2|| : 6.4237
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 | | 0.612099 |
| 2 3 | 2 1 | 29 | | -0.305879 |
| 3 2 | 1 1 | 13 | | 0.612020 |
| 3 2 | 2 1 | 14 | | -0.305838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006390 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006390 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006784 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006953 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006953 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006785 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007269 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008016 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010876 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015615 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019344 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012342 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010174 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011166 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007737 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008332 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019319 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020978 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010937 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011460 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011925 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012435 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008856 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009521 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009431 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010395 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010146 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010485 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006406 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014689 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021044 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020164 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022748 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018339 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020427 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009762 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010108 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012915 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013600 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016143 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016995 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007452 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008116 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009093 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006968 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008864 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008086 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010204 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006913 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006819 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007208 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007188 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006785 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007415 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007755 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007008 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009713 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006618 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006784 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007414 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007755 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007007 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009712 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006618 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013959 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023799 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025698 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023346 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009977 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007270 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008017 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019321 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020980 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010939 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011461 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.011926 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.012437 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008857 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009522 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009432 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010396 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023802 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025702 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023350 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010877 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015617 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019347 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007453 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008117 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009979 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010177 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011168 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007738 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008333 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010147 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010486 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006407 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012343 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022751 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020430 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010110 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013601 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016997 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013961 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014691 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009094 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008866 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010206 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006819 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007189 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020166 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006969 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018342 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008087 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009763 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012917 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006914 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.016145 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.006153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5102 %
Double Excitation Contribution (+/-): 0.7346 % / 1.7552 %
||T1||/||T2|| : 6.2582
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 | | -0.622697 |
| 2 3 | 2 1 | 29 | | 0.291203 |
| 3 2 | 1 1 | 13 | | 0.622838 |
| 3 2 | 2 1 | 14 | | -0.291265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006513 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006511 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006921 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006921 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006919 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006919 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007443 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008209 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011121 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015958 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019762 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012914 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010114 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011011 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007459 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007977 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019764 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021462 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011179 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011707 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012169 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012693 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.009053 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009735 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009636 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010618 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010353 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010698 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006533 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.015504 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021772 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021068 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023358 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019063 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020865 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010168 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010291 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013299 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013786 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016559 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017284 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007105 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007752 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009259 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006985 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008538 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008244 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009981 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006891 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006358 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006991 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006747 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006925 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007562 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007912 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007148 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009909 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006748 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006927 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007564 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007914 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007149 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009911 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006749 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016220 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.025160 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026520 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024017 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007411 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010911 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007442 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008207 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.019760 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.021458 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011175 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011703 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012166 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012690 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.009051 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009732 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009634 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010616 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.025156 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026515 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024011 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011118 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015954 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019758 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007103 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007751 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007411 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010909 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010112 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011008 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007458 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.007975 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010351 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010696 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006531 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012911 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021768 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.023354 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.020860 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010289 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013782 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017280 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.016216 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.015500 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009257 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008536 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009979 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006357 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.006745 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021064 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006984 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019059 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008242 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010166 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013296 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006890 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.016556 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.006312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4741 %
Double Excitation Contribution (+/-): 0.7815 % / 1.7444 %
||T1||/||T2|| : 6.2121
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 | | 0.316030 |
| 2 3 | 2 1 | 29 | | 0.597771 |
| 3 2 | 1 1 | 13 | | 0.316181 |
| 3 2 | 2 1 | 14 | | 0.598048 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006523 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006796 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006792 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006520 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006430 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008284 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011109 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007414 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023572 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022570 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009830 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015453 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018052 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011993 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012965 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006395 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006384 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006685 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022529 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013033 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012834 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013924 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011674 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010974 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007198 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008973 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009880 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006509 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007123 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017463 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018964 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.010352 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.011020 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.011676 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.012220 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007638 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.008256 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008717 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009642 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009947 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010296 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013241 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018986 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019298 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020638 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015171 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020149 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009018 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009043 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013102 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013578 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015056 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015783 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008449 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014886 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015635 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012854 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006419 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007145 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007419 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.006696 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009276 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006495 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.006555 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014761 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021390 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011988 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012959 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006393 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006380 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006682 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014877 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015628 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012850 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006427 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008280 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011103 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006508 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.007122 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017453 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018953 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.010346 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.011014 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.011671 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.012216 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014761 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021381 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023558 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022556 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009826 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015447 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018045 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007408 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006417 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007143 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007417 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.006693 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009272 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007635 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.008253 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008714 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009639 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009943 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010292 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.006552 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013025 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013918 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010970 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007194 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009875 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008442 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006492 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022521 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013240 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018979 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020626 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020137 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009039 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013573 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015778 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012828 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019287 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011670 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015161 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009014 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013097 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008968 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.006357
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 : -107.1540436958606506
Iter. 1: Coupled cluster CCSD energy : -107.1456733078338175
Iter. 2: Coupled cluster CCSD energy : -107.1483591205114863
Iter. 3: Coupled cluster CCSD energy : -107.1495768640654234
Iter. 4: Coupled cluster CCSD energy : -107.1494803287302062
Iter. 5: Coupled cluster CCSD energy : -107.1494601643020843
Iter. 6: Coupled cluster CCSD energy : -107.1494561313333520
Iter. 7: Coupled cluster CCSD energy : -107.1494506480091076
Iter. 8: Coupled cluster CCSD energy : -107.1494485581337273
Iter. 9: Coupled cluster CCSD energy : -107.1494493904785372
Iter. 10: Coupled cluster CCSD energy : -107.1494494533538386
Iter. 11: Coupled cluster CCSD energy : -107.1494495717335553
Iter. 12: Coupled cluster CCSD energy : -107.1494496019427345
Iter. 13: Coupled cluster CCSD energy : -107.1494495783801000
Iter. 14: Coupled cluster CCSD energy : -107.1494495608533839
Iter. 15: Coupled cluster CCSD energy : -107.1494495597446388
CCSD energy converged to within 0.10D-07 is -107.149449559745
Final 2-norm of the CC vector function: 6.85065479D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1540436959
Total CCSD energy: -107.1494495597
+--------------------------------------------+
! 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 0.2797700270 7.6129296961
2 0.3624743526 9.8634288753
3 0.3678843732 10.0106430238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.869679532709000
@@ 1 2 -106.786975207129302
@@ 1 3 -106.781565186553223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4990 %
Double Excitation Contribution : 4.5010 %
||T1||/||T2|| : 4.6062
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 | | 0.824183 |
| 1 1 | 2 2 | 30 | | 0.335327 |
| 1 1 | 3 2 | 31 | | -0.304128 |
| 1 1 | 4 2 | 32 | | -0.227021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.043964 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.043640 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.043640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5954 %
Double Excitation Contribution : 4.4046 %
||T1||/||T2|| : 4.6587
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 | | 0.275696 |
| 1 1 | 2 2 | 30 | | -0.801418 |
| 1 1 | 3 2 | 31 | | -0.348631 |
| 1 1 | 4 2 | 32 | | 0.205103 |
| 1 1 | 6 2 | 34 | | 0.219227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.050934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5740 %
Double Excitation Contribution : 4.4260 %
||T1||/||T2|| : 4.6469
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 | | 0.584175 |
| 2 2 | 2 1 | 58 | | -0.334483 |
| 3 3 | 1 1 | 72 | | -0.584175 |
| 3 3 | 2 1 | 73 | | 0.334483 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.042398 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.042398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042076
--------------------------
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 0.2776888506 7.5562980055
2 0.3557879471 9.6814825271
3 0.3594965131 9.7823977409
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.871760709109054
@@ 1 2 -106.793661612598243
@@ 1 3 -106.789953046616802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3931 %
Double Excitation Contribution (+/-): 0.4748 % / 1.1321 %
||T1||/||T2|| : 7.8250
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 | | 0.827243 |
| 1 1 | 2 2 | 30 | | 0.353638 |
| 1 1 | 3 2 | 31 | | -0.304632 |
| 1 1 | 4 2 | 32 | | -0.240381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005725 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005714 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010006 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005742 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.008441 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006067 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006651 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006565 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.008124 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010244 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010497 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008952 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007222 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005755 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.021521 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.013808 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.006126 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.018746 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.013384 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012979 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.016407 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.010838 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007009 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.008573 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.006057 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007681 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.006105 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005551 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.006832 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.007356 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.005266 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007422 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.006681 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006150 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005175 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009380 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008262 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.010334 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015119 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018853 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.016879 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.020413 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.017992 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022116 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009275 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012217 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.014622 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.017817 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.015958 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.019531 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005585 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006416 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005474 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007832 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.006959 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.008898 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006780 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.009087 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005484 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.005821 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.007339 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.006899 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008520 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005703 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.007430 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005407 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006753 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007520 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009371 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006414 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007594 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.005081 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006541 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005220 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.005854 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.006415 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | 0.005422 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005490 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009380 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008262 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.010334 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015119 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018853 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.016879 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.020413 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.017992 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022116 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009275 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012217 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.014622 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.017817 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.015958 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.019531 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005585 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006416 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005474 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007832 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.006959 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.008898 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006780 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.009087 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005484 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.005821 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.007339 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.006899 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008520 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005703 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.007430 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005407 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006753 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007520 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009371 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006414 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007594 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.005081 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006541 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005220 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.005854 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.006415 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | 0.005422 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.005071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.4870 % / 0.8792 %
||T1||/||T2|| : 8.4969
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 | | 0.495784 |
| 1 1 | 3 2 | 31 | | 0.238015 |
| 2 2 | 1 1 | 57 | | 0.432680 |
| 2 2 | 2 1 | 58 | | -0.291529 |
| 3 3 | 1 1 | 72 | | 0.432680 |
| 3 3 | 2 1 | 73 | | -0.291529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.005869 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.005398 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.004857 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.005745 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.006415 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012656 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.007708 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.010590 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.009989 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.008195 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.009019 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.005740 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.006002 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.005249 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.005746 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.005857 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007561 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010362 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.008473 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011137 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.012070 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010040 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.011017 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.006416 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.007930 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007706 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.009283 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.010191 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.012410 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005192 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005644 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.005679 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.004816 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.006028 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.004723 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.004898 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005869 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009279 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.007536 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007220 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.005394 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.004757 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005230 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.005631 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005655 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006512 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.005386 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.004876 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.005694 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005223 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.005716 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.005746 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.005857 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007561 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010362 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.008473 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011137 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.012070 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010040 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.011017 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.006416 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.007930 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007706 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.009283 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.010191 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.012410 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005192 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005644 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.005679 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.004816 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.006028 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.004723 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.004898 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005869 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.009279 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.007536 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007220 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.005394 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.004757 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005230 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.005631 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005655 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006512 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005386 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.004876 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.005694 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005223 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.005716 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007411 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.011772 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.012191 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.007133 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010606 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.013038 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.005545 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006823 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007258 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.008035 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.009398 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011325 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005922 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010557 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.009397 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.010015 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.009489 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.004998 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.005649 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.006882 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008001 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.008444 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.009978 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011325 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005922 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011400 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007821 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008579 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.005347 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.005276 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.005539 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.005191 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006012 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010557 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.009397 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007821 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005423 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.010015 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.009489 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008579 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.005347 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005116 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.004998 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.005649 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.006882 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008001 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.005276 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.005539 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.008444 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.009978 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.005191 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006012 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007411 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.011772 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.012191 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.007133 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010606 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.013038 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.005545 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006823 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007258 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.008035 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.004915 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.005355 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.005355 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.004915 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.005355 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.005355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.004675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4439 % / 1.0299 %
||T1||/||T2|| : 8.1763
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 | | 0.253476 |
| 1 1 | 2 2 | 30 | | -0.630055 |
| 1 1 | 3 2 | 31 | | -0.286138 |
| 2 2 | 1 1 | 57 | | 0.338073 |
| 2 2 | 2 1 | 58 | | -0.228237 |
| 3 3 | 1 1 | 72 | | 0.338073 |
| 3 3 | 2 1 | 73 | | -0.228237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.007651 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.006636 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | 0.004945 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.004940 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.006230 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.007492 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.008119 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.006094 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.005376 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007201 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.005955 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005067 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.016346 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.010036 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.005532 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.013468 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.012679 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.010532 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.011639 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.007067 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.005320 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.007186 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.006373 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.005075 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.005517 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005040 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.007103 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005913 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.005293 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.005952 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.005971 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006443 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006702 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005056 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.005493 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005869 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.009987 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009805 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.014457 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.013009 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017208 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.011434 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014910 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.007853 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.010284 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.008912 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.011774 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.013593 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.016010 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.004858 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005440 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006108 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.006209 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007382 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.006216 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007019 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.005696 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.005915 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006931 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.005142 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009420 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007640 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007150 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.005385 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.004870 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005185 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.007103 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005913 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.005293 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.005952 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.005971 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006443 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006702 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005056 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.005493 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005869 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.009987 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009805 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.014457 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.013009 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017208 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.011434 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014910 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.007853 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.010284 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.008912 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.011774 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.013593 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.016010 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.004858 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005440 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006108 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.006209 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007382 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.006216 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007019 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.005696 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.005915 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006931 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.005142 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009420 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007640 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007150 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.005385 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.004870 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005185 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005777 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.009445 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.009529 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.005584 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.008284 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.010258 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.005372 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.005709 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.006417 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.007327 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.008832 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.008047 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.007529 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.007790 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007425 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005344 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006254 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.006539 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.007838 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.008832 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.008897 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.005785 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.006662 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.008047 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.007529 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.005785 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.007790 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.007425 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006662 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005344 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006254 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.006539 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.007838 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005777 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.009445 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009529 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.005584 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.008284 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.010258 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005372 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.005709 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.006417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.004856
*******************************************************************************
--------------------------
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 0.2999667425 8.1625102795
2 0.3498090378 9.5187881265
3 0.3820530683 10.3961928300
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.849482817278442
@@ 2 2 -106.799640521987115
@@ 2 3 -106.767396491447641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3698 %
Double Excitation Contribution : 4.6302 %
||T1||/||T2|| : 4.5384
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 | | 0.829115 |
| 1 2 | 2 1 | 32 | | 0.336869 |
| 1 2 | 3 1 | 33 | | -0.293176 |
| 1 2 | 4 1 | 34 | | -0.227101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048101 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.051431 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.055968 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.044101 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.049873 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.043569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5714 %
Double Excitation Contribution : 4.4286 %
||T1||/||T2|| : 4.6455
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 | | 0.822791 |
| 2 1 | 2 2 | 17 | | -0.475791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.042971 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.045290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5667 %
Double Excitation Contribution : 4.4333 %
||T1||/||T2|| : 4.6429
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 | | -0.277952 |
| 1 2 | 2 1 | 32 | | 0.808944 |
| 1 2 | 3 1 | 33 | | 0.351494 |
| 1 2 | 4 1 | 34 | | -0.210763 |
| 1 2 | 6 1 | 36 | | -0.218194 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042312 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.053499 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.048109 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.051296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042111
*******************************************************************************
--------------------------
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 0.2963747562 8.0647673623
2 0.3475473315 9.4572439686
3 0.3789747913 10.3124286511
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.853074803500320
@@ 2 2 -106.801902228246021
@@ 2 3 -106.770474768477470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.3637 % / 1.1180 %
||T1||/||T2|| : 8.1540
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 | | 0.825615 |
| 1 2 | 2 1 | 32 | | 0.361319 |
| 1 2 | 3 1 | 33 | | -0.290730 |
| 1 2 | 4 1 | 34 | | -0.255459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.024879 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.026465 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.024547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.4378 % / 1.0916 %
||T1||/||T2|| : 8.0243
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 | | 0.820987 |
| 2 1 | 2 2 | 17 | | -0.496098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009358 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009356 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.005041 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005631 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006727 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005746 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008373 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005814 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009936 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009766 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.010364 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005438 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008252 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.005402 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006027 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007004 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009077 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010387 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017481 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.016424 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.020860 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.015972 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.020442 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.010213 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012845 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.013463 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.016483 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.016590 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.019737 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005565 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006212 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.008768 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010138 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015417 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017931 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017784 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.020851 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.017156 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.020419 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009990 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012666 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.013377 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.016401 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.016460 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.019682 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005462 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006210 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.012601 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008150 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.011122 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007384 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007311 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.009699 |
| 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.006383 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010250 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.007338 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011453 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008583 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013315 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | 0.008547 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006462 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005634 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.007004 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.022570 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.013245 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.006657 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.018122 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.014792 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.013077 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.015555 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009926 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006839 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.006125 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005749 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.005869 |
| 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | -0.005276 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005677 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007088 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008863 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010700 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009046 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010786 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005090 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006062 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009453 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011170 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009738 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011745 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.011166 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.013220 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005284 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006936 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.008802 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.010548 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.008876 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.010815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.004947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5381 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0991 %
||T1||/||T2|| : 8.2101
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 | | -0.320600 |
| 1 2 | 2 1 | 32 | | 0.792268 |
| 1 2 | 3 1 | 33 | | 0.357809 |
| 1 2 | 4 1 | 34 | | -0.232694 |
| 1 2 | 6 1 | 36 | | -0.243254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.024325 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.2999667425 8.1625102795
2 0.3498090378 9.5187881265
3 0.3820530683 10.3961928300
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.849482817278428
@@ 3 2 -106.799640521987129
@@ 3 3 -106.767396491447627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3698 %
Double Excitation Contribution : 4.6302 %
||T1||/||T2|| : 4.5384
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 | | 0.829115 |
| 1 3 | 2 1 | 38 | | 0.336869 |
| 1 3 | 3 1 | 39 | | -0.293176 |
| 1 3 | 4 1 | 40 | | -0.227101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.043569 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048101 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.051431 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.055968 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.044101 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.049873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5714 %
Double Excitation Contribution : 4.4286 %
||T1||/||T2|| : 4.6455
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 | | 0.822791 |
| 3 1 | 2 2 | 17 | | -0.475791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.042971 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.045290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5667 %
Double Excitation Contribution : 4.4333 %
||T1||/||T2|| : 4.6429
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 | | -0.277952 |
| 1 3 | 2 1 | 38 | | 0.808944 |
| 1 3 | 3 1 | 39 | | 0.351494 |
| 1 3 | 4 1 | 40 | | -0.210763 |
| 1 3 | 6 1 | 42 | | -0.218194 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042312 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.053499 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.048109 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.051296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042111
*******************************************************************************
--------------------------
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 0.2963747562 8.0647673623
2 0.3475473315 9.4572439686
3 0.3789747913 10.3124286511
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.853074803500292
@@ 3 2 -106.801902228246036
@@ 3 3 -106.770474768477456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.3637 % / 1.1180 %
||T1||/||T2|| : 8.1540
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 | | 0.825615 |
| 1 3 | 2 1 | 38 | | 0.361319 |
| 1 3 | 3 1 | 39 | | -0.290730 |
| 1 3 | 4 1 | 40 | | -0.255459 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.024879 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.026465 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.024547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.4378 % / 1.0916 %
||T1||/||T2|| : 8.0243
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 | | 0.820987 |
| 3 1 | 2 2 | 17 | | -0.496098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009356 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009358 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.005041 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005634 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006727 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005746 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008373 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005814 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009936 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009766 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.010364 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005438 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008252 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.005402 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006027 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007004 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010138 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017931 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.020851 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.020419 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012666 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.016401 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.019682 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006210 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009077 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010387 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017481 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.016424 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.020860 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015972 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.020442 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010213 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012845 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.013463 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.016483 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.016590 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.019737 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005565 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006212 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.012601 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008150 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.011122 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007384 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007311 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.009699 |
| 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.006383 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006062 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011170 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011745 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013220 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006936 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010548 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010815 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | 0.008547 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006462 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005631 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.007004 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.022570 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.013245 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.006657 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.018122 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.014792 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.013077 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.015555 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009926 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006839 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.006125 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005749 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.005869 |
| 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | -0.005276 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010250 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.007338 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.011453 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008583 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.013315 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005677 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007088 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008863 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.010700 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009046 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.010786 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005090 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009453 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009738 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.011166 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005284 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.008802 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.008876 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.008768 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015417 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.017784 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.017156 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009990 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.013377 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.016460 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.004947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5381 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0991 %
||T1||/||T2|| : 8.2101
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 | | -0.320600 |
| 1 3 | 2 1 | 38 | | 0.792268 |
| 1 3 | 3 1 | 39 | | 0.357809 |
| 1 3 | 4 1 | 40 | | -0.232694 |
| 1 3 | 6 1 | 42 | | -0.243254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.024325 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.3678822085 10.0105841194
2 0.3692929041 10.0489710996
3 0.4499853535 12.2447243425
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.781567351247674
@@ 4 2 -106.780156655640823
@@ 4 3 -106.699464206260174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4099 %
Double Excitation Contribution : 4.5901 %
||T1||/||T2|| : 4.5592
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 | | 0.583671 |
| 2 3 | 2 1 | 29 | | -0.334193 |
| 3 2 | 1 1 | 13 | | 0.583671 |
| 3 2 | 2 1 | 14 | | -0.334193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013261 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013261 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014477 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014348 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014348 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014477 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019481 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.029108 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035471 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009108 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016618 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020555 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022676 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010237 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.017618 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018760 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025435 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014845 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.017783 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014955 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015396 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.015477 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.009443 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027167 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.030242 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.029519 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015972 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.022402 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.027483 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.012767 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.008804 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010494 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.009249 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012049 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017899 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016834 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019195 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014186 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014224 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008977 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011049 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012864 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016106 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010877 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008977 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.011049 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012864 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016106 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010877 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019170 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032593 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036914 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.036878 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.008775 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012910 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020345 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025435 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.014845 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017783 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014955 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015396 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032593 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036914 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036878 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019481 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.029108 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035471 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009108 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012767 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.008804 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010494 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012910 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020345 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.020555 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022676 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010237 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.017618 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018760 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.015477 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.009443 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016618 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.008775 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.009249 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027167 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.030242 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029519 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015972 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.022402 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027483 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019170 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012049 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017899 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016834 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019195 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014186 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.008570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6344 %
Double Excitation Contribution : 4.3656 %
||T1||/||T2|| : 4.6804
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 | | 0.585757 |
| 2 3 | 2 1 | 29 | | -0.332376 |
| 3 2 | 1 1 | 13 | | -0.585757 |
| 3 2 | 2 1 | 14 | | 0.332376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013315 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013315 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014553 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014553 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008433 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008433 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014553 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008433 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014553 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008433 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019446 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.029003 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.035447 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009093 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.016421 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019194 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021570 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009978 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.017191 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.018403 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.025551 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014887 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.017851 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.015012 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.015460 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.015534 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.009483 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026962 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.030167 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.029490 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016019 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.022508 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.027643 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012737 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.008754 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010461 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.009219 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011576 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017194 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.016472 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.018758 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.014179 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.014288 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008937 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011069 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012870 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016156 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010902 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008937 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011069 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012870 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016156 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.010902 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.016421 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.031047 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.036396 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.036425 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.008716 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017194 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025551 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.014887 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017851 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.015012 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015460 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031047 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036396 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036425 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019446 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.029003 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035447 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009093 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012737 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.008754 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010461 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017194 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019194 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021570 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009978 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.017191 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018403 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.015534 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.009483 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016421 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.008716 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.009219 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026962 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.030167 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029490 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016019 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.022508 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027643 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016421 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011576 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017194 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016472 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018758 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014179 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.008358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4903 %
Double Excitation Contribution : 4.5097 %
||T1||/||T2|| : 4.6016
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 | | 0.354743 |
| 2 3 | 2 1 | 29 | | 0.566499 |
| 3 2 | 1 1 | 13 | | 0.354748 |
| 3 2 | 2 1 | 14 | | 0.566507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012860 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012860 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008659 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008780 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014114 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013903 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008780 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013903 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008659 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014113 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012527 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017006 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022795 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009951 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.034599 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.037451 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018064 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029210 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033443 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008679 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012982 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.008886 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013138 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.009889 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.016947 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.008795 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.010673 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010908 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010162 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.009223 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013231 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.018841 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.015638 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010262 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.012574 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.017882 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023339 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.014749 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.017625 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012791 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014383 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.015560 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012159 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029300 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.027809 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.030943 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014526 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.023051 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.025644 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012653 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012128 |
| 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008723 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.010195 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010196 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011598 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017368 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.022991 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020841 |
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | 0.008678 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.010504 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012586 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015451 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010903 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.009886 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.015463 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033873 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.016947 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.008795 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.010672 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010907 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010162 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017367 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.022991 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020841 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012527 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017006 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022794 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023339 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.014749 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.017625 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.015463 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033872 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.034599 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.037451 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018063 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029210 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033443 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008679 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012982 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.008886 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013138 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.009223 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009951 |
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | 0.008678 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.010504 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012586 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015451 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012791 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014382 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.015560 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.009886 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.009889 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013231 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.018840 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.015638 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010262 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.012574 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.017881 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011598 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010903 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012159 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029299 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.027809 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.030943 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014525 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.023051 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.025643 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012653 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012128 |
| 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.008494
*******************************************************************************
--------------------------
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 0.3640517676 9.9063525210
2 0.3687515276 10.0342394968
3 0.4476202771 12.1803673408
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.785397792127270
@@ 4 2 -106.780698032097703
@@ 4 3 -106.701829282627997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6161 %
Double Excitation Contribution (+/-): 0.3147 % / 1.0692 %
||T1||/||T2|| : 8.4415
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 | | 0.577047 |
| 2 3 | 2 1 | 29 | | -0.354700 |
| 3 2 | 1 1 | 13 | | 0.577044 |
| 3 2 | 2 1 | 14 | | -0.354694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006545 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006545 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007048 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007159 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007159 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007048 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009591 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014352 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017528 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006381 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010186 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011356 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005388 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009258 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009997 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010755 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012609 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006507 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007362 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007717 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008823 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005963 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007385 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006249 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007618 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006709 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007675 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007215 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012287 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011296 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014465 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011026 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014211 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006621 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007840 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008921 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011001 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011182 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013544 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005786 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006877 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.004717 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.004953 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005622 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.004955 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007225 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005033 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008010 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005991 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009376 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005971 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007364 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006142 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007526 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005458 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005099 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006350 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007959 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005380 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005458 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005099 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006350 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007959 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005380 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007996 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015174 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017853 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017924 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008930 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010755 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012609 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006507 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007362 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007717 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008823 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005963 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007385 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006249 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007618 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015174 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017853 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017924 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009591 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014352 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017527 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005786 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006877 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.004717 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.004953 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005622 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008931 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010186 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011356 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005389 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009258 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009998 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006709 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007675 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006382 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.004955 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012287 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014465 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014211 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007840 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011001 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013544 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007996 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007215 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007225 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008010 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009376 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007364 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007526 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011296 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005033 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011026 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005991 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006621 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008921 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005971 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011182 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5384 %
Double Excitation Contribution (+/-): 0.3292 % / 1.1323 %
||T1||/||T2|| : 8.2110
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 | | -0.592781 |
| 2 3 | 2 1 | 29 | | 0.339281 |
| 3 2 | 1 1 | 13 | | 0.592784 |
| 3 2 | 2 1 | 14 | | -0.339283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006748 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006748 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007277 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007277 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007277 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007277 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009901 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014815 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018064 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006669 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010349 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011373 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005225 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009006 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009633 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011019 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012934 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006668 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007542 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007894 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009036 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006130 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007593 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006417 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007820 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006872 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007862 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007756 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012766 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011964 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014951 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011648 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014623 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007018 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008048 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009363 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011238 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011670 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013852 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005432 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006506 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005349 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007194 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005079 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007750 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006143 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009149 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006071 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006983 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006063 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007053 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005610 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005242 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006532 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008174 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005518 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005610 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005242 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006532 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008175 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005518 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009631 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016435 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018680 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018686 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006377 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010072 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011019 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012934 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006667 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007541 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007894 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009036 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006130 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007593 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006417 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007820 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.016435 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018680 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018686 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009901 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.014815 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.018064 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005432 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006506 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005349 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.006377 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010072 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010349 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011373 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.005225 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.009006 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009633 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.006872 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007862 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.006669 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.012766 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014951 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.014623 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008048 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.011238 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013852 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.009631 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.007756 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.007194 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007750 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009149 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006983 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007053 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011964 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.005079 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011648 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006143 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007018 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.009363 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006071 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011670 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.004836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.3546 % / 1.1057 %
||T1||/||T2|| : 8.2147
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 | | 0.384499 |
| 2 3 | 2 1 | 29 | | 0.555792 |
| 3 2 | 1 1 | 13 | | 0.384646 |
| 3 2 | 2 1 | 14 | | 0.556021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006296 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006293 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006763 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006931 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006928 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006760 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006777 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009323 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012310 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016912 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.017333 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008852 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014170 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016408 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005526 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.004990 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.007878 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009091 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005009 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.005776 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004846 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005834 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005472 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005000 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013156 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009094 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009077 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010230 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009195 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009220 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005562 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005675 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006977 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008068 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009671 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009785 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011526 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006231 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007254 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007594 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008683 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.004954 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006295 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005730 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007077 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006660 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007662 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008104 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010939 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.011231 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013554 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008696 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013947 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006087 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007092 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008894 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011087 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010242 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012550 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005512 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005514 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005366 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010958 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.012467 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011890 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005163 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.004933 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006138 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007586 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005343 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.004871 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009246 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013840 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007875 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009088 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005007 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005774 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004845 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005832 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005469 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010954 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.012463 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011885 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006774 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009319 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012305 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009781 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011521 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006229 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007250 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007591 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008679 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009243 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013833 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.016905 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.017325 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008849 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014164 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016401 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005523 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.004998 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005161 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.004931 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006135 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007583 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.004952 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006292 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005728 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007074 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006658 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007658 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.004869 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.004988 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009090 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.010226 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009216 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005559 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006974 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009667 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005363 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005341 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013150 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008101 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010934 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.013549 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013941 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007089 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011082 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012544 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009073 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011227 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009191 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008692 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006085 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005673 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008890 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008065 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.004834
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 : -107.1494495597446388
Iter. 1: Coupled cluster CC3 energy : -107.1576200936190162
Iter. 2: Coupled cluster CC3 energy : -107.1571604029205389
Iter. 3: Coupled cluster CC3 energy : -107.1572540779132083
Iter. 4: Coupled cluster CC3 energy : -107.1573002188569319
Iter. 5: Coupled cluster CC3 energy : -107.1573026698907114
Iter. 6: Coupled cluster CC3 energy : -107.1572989899565442
Iter. 7: Coupled cluster CC3 energy : -107.1572993359236818
Iter. 8: Coupled cluster CC3 energy : -107.1572996235490365
Iter. 9: Coupled cluster CC3 energy : -107.1572995350170743
Iter. 10: Coupled cluster CC3 energy : -107.1572995688289325
Iter. 11: Coupled cluster CC3 energy : -107.1572995657658112
CC3 energy converged to within 0.10D-07 is -107.157299565766
Final 2-norm of the CC vector function: 5.05474457D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1494495597
Total CC3 energy: -107.1572995658
+--------------------------------------------+
! 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= 0.367884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2768768086 7.5342012185
2 0.3606713680 9.8143671687
3 0.3681250280 10.0171915737
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.880422757136046
@@ 1 2 -106.796628197746358
@@ 1 3 -106.789174537784064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7731 %
Double Excitation Contribution : 8.2269 %
||T1||/||T2|| : 3.3399
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 | | 0.809337 |
| 1 1 | 2 2 | 30 | | 0.322869 |
| 1 1 | 3 2 | 31 | | -0.304132 |
| 1 1 | 4 2 | 32 | | -0.218856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068421 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065980 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065306 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067294 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065980 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065306 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.259238 |
| 1 1 | 2 2 | 30 | | -0.791315 |
| 1 1 | 3 2 | 31 | | -0.342502 |
| 1 1 | 4 2 | 32 | | 0.207395 |
| 1 1 | 6 2 | 34 | | 0.213498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076475 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057445 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065071 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056438 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057445 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065071 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0349 %
Double Excitation Contribution : 6.9651 %
||T1||/||T2|| : 3.6548
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 | | 0.575194 |
| 2 2 | 2 1 | 58 | | -0.331594 |
| 3 3 | 1 1 | 72 | | -0.575194 |
| 3 3 | 2 1 | 73 | | 0.331594 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061572 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061572 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052783
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= 0.368125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276877 7.534217
2 0.360672 9.814386
3 0.368126 10.017205
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.789174035353156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7731 %
Double Excitation Contribution : 8.2269 %
||T1||/||T2|| : 3.3399
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 | | 0.809338 |
| 1 1 | 2 2 | 30 | | 0.322868 |
| 1 1 | 3 2 | 31 | | -0.304132 |
| 1 1 | 4 2 | 32 | | -0.218856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068421 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065980 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065306 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067294 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065980 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065306 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.259238 |
| 1 1 | 2 2 | 30 | | -0.791315 |
| 1 1 | 3 2 | 31 | | -0.342502 |
| 1 1 | 4 2 | 32 | | 0.207395 |
| 1 1 | 6 2 | 34 | | 0.213498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076475 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057445 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065071 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056438 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057445 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065071 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0349 %
Double Excitation Contribution : 6.9651 %
||T1||/||T2|| : 3.6548
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 | | 0.575194 |
| 2 2 | 2 1 | 58 | | -0.331594 |
| 3 3 | 1 1 | 72 | | -0.575194 |
| 3 3 | 2 1 | 73 | | 0.331594 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061572 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061572 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052783
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= 0.360672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276885 7.534416
2 0.360676 9.814480
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.796624063401879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7941 %
Double Excitation Contribution : 8.2059 %
||T1||/||T2|| : 3.3446
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 | | 0.809413 |
| 1 1 | 2 2 | 30 | | 0.322957 |
| 1 1 | 3 2 | 31 | | -0.304150 |
| 1 1 | 4 2 | 32 | | -0.218890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068295 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065817 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065179 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067186 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065817 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065179 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191618
Printed all double excitations greater than 0.057292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2125 %
Double Excitation Contribution : 7.7875 %
||T1||/||T2|| : 3.4411
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 | | 0.259371 |
| 1 1 | 2 2 | 30 | | -0.791388 |
| 1 1 | 3 2 | 31 | | -0.342488 |
| 1 1 | 4 2 | 32 | | 0.207444 |
| 1 1 | 6 2 | 34 | | 0.213487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076353 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057306 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.064957 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056349 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057306 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.064957 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192055
Printed all double excitations greater than 0.055812
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276995 7.537405
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276995 7.537413
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 -106.880304721857200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0197 %
Double Excitation Contribution : 7.9803 %
||T1||/||T2|| : 3.3957
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 | | 0.810304 |
| 1 1 | 2 2 | 30 | | 0.323540 |
| 1 1 | 3 2 | 31 | | -0.304334 |
| 1 1 | 4 2 | 32 | | -0.219446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.066942 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064045 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.063807 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.065997 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064045 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.063807 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.065997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056499
--------------------------
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= 0.359497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2753101948 7.4915714872
2 0.3561840592 9.6922612838
3 0.3598341472 9.7915852326
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.881989370980236
@@ 1 2 -106.801115506587820
@@ 1 3 -106.797465418518243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7783 %
Double Excitation Contribution (+/-): 1.0965 % / 2.1252 %
||T1||/||T2|| : 5.4808
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 | | 0.823279 |
| 1 1 | 2 2 | 30 | | 0.342838 |
| 1 1 | 3 2 | 31 | | -0.308328 |
| 1 1 | 4 2 | 32 | | -0.234100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007586 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011159 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009222 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008520 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010251 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012151 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011328 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009244 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010798 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008040 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033971 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019395 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007775 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023658 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015212 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014629 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018007 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011204 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012841 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008280 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009288 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011822 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007377 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009519 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007486 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008978 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009943 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017667 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020041 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029659 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033900 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029275 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033168 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029806 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034400 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011774 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015101 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018868 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022339 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017771 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021445 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007967 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010374 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013324 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011424 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013534 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010736 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013405 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007184 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008792 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007481 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007350 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011122 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013131 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009605 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011205 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012284 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014307 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008413 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009684 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008551 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008504 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009062 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009943 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017667 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020041 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029659 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033900 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029275 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033168 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029806 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034400 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011774 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015101 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018868 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022339 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017771 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021445 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007967 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010374 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013324 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011424 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013534 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010736 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013405 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007184 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008792 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007481 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007350 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011122 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013131 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009605 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011205 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012284 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014307 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008413 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009684 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008551 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008504 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.007180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2595 %
Double Excitation Contribution (+/-): 1.0536 % / 1.6869 %
||T1||/||T2|| : 5.9573
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 | | -0.223598 |
| 1 1 | 2 2 | 30 | | 0.694603 |
| 1 1 | 3 2 | 31 | | 0.321796 |
| 1 1 | 6 2 | 34 | | -0.234669 |
| 2 2 | 1 1 | 57 | | 0.271777 |
| 3 3 | 1 1 | 72 | | 0.271777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009283 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008111 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006833 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008502 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009622 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009673 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006785 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007384 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010554 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006749 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007486 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027238 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015159 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007708 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018454 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016151 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013078 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013841 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008089 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012573 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007139 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008886 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006785 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007843 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008441 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007174 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008398 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010730 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009498 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009394 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008691 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010127 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017307 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012220 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024957 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023506 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025352 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027894 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.022009 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024292 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011229 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013892 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013145 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015938 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016356 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019462 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007250 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007107 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011147 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012293 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012455 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012592 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010774 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012348 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006643 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007900 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007455 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008749 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007624 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007167 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007148 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011095 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009670 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007700 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006865 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008441 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007174 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008398 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010730 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009498 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009394 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008691 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010127 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017307 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012220 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024957 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023506 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025352 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027894 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.022009 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024292 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011229 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013892 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013145 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015938 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016356 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019462 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007250 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007107 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011147 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012293 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012455 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012592 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010774 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012348 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006643 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007900 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007455 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008749 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007624 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007167 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007148 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011095 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009670 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007700 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006865 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006942 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010164 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010273 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007699 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008845 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010835 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012163 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010435 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008831 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009456 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008641 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006905 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012163 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011261 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007237 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007479 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010435 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008831 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007237 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009456 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008641 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007479 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006905 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006942 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010164 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010273 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007699 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.006622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6137 %
Double Excitation Contribution (+/-): 0.8761 % / 1.5102 %
||T1||/||T2|| : 6.3958
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 | | -0.385720 |
| 2 2 | 1 1 | 57 | | 0.483893 |
| 2 2 | 2 1 | 58 | | -0.322959 |
| 3 3 | 1 1 | 72 | | 0.483893 |
| 3 3 | 2 1 | 73 | | -0.322959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007451 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015472 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008579 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.010295 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.008997 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.007349 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007810 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006498 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007114 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006698 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008564 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006753 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006356 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007519 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006777 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015068 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009444 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.017628 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.012929 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017416 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010762 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014431 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007862 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006496 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008789 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009693 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.010983 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006222 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007078 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.013806 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018445 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006200 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.012082 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007742 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007905 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008042 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008674 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009183 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007284 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007339 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006950 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007114 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006698 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008564 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006753 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006356 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007519 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006777 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015068 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009444 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.017628 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.012929 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017416 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010762 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014431 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007862 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006496 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008789 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009693 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.010983 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006222 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007078 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013806 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.018445 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006200 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.012082 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007742 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007905 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008042 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008674 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009183 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007284 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007339 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006950 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012311 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018669 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.018280 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009213 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013691 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015908 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008918 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009870 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009295 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009733 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019330 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021725 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010875 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018175 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016195 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016820 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.015414 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006816 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007647 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009378 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010761 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010408 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012395 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021725 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010875 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.020200 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012247 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007599 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013344 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008320 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006915 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007382 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007391 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018175 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016195 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012247 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007599 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006866 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016820 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.015414 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013344 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008320 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006899 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006816 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007647 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009378 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010761 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006915 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007382 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010408 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012395 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007391 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012311 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018669 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018280 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009213 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013691 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015908 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008918 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009870 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009295 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009733 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006368 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006368 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006368 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.006179
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= 0.359834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275314 7.491677
2 0.356187 9.692352
3 0.359837 9.791661
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.797462641473899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7783 %
Double Excitation Contribution (+/-): 1.0965 % / 2.1252 %
||T1||/||T2|| : 5.4808
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 | | 0.823279 |
| 1 1 | 2 2 | 30 | | 0.342840 |
| 1 1 | 3 2 | 31 | | -0.308327 |
| 1 1 | 4 2 | 32 | | -0.234100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007586 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011159 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009222 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008520 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010251 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012151 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011328 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009244 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010797 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008040 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033971 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019395 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007775 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023658 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015212 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014629 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018007 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011204 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012841 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008280 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009288 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011822 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007377 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009518 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007486 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008978 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009943 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017667 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020041 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029659 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033900 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029275 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033167 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029806 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034400 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011774 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015101 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018868 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022339 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017771 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021445 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007967 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010374 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013324 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011424 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013534 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010736 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013405 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007185 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008792 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007481 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007350 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011122 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013131 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009605 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011205 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012284 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014307 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008413 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009683 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008551 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008504 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009062 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009943 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017667 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020041 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029659 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033900 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029275 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033167 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029806 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034400 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011774 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015101 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018868 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022339 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017771 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021445 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007967 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010374 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013324 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011424 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013534 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010736 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013405 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007185 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008792 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007481 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007350 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011122 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013131 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009605 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011205 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012284 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014307 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008413 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009683 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008551 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008504 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.007180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2596 %
Double Excitation Contribution (+/-): 1.0536 % / 1.6868 %
||T1||/||T2|| : 5.9574
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 | | -0.223577 |
| 1 1 | 2 2 | 30 | | 0.694549 |
| 1 1 | 3 2 | 31 | | 0.321773 |
| 1 1 | 6 2 | 34 | | -0.234654 |
| 2 2 | 1 1 | 57 | | 0.271842 |
| 3 3 | 1 1 | 72 | | 0.271842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009282 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008111 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006832 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008502 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009621 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009672 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006784 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007384 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010553 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006748 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007485 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027236 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015158 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007707 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018452 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016149 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013077 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013840 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008089 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012572 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007138 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008885 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006784 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007842 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008440 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007174 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008397 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010729 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009497 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009393 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008690 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010126 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017306 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012218 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024956 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023503 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025351 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027891 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.022008 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024290 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011228 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013891 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013145 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015937 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016355 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019461 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007249 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007106 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011146 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012292 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012454 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012591 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010773 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012347 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006642 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007900 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007455 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008748 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007624 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007167 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007147 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011097 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009671 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007700 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006864 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008440 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007174 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008397 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010729 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009497 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009393 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008690 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010126 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017306 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012218 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024956 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023503 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025351 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027891 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.022008 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024290 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011228 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013891 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013145 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015937 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016355 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019461 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007249 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007106 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011146 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012292 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012454 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012591 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010773 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012347 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006642 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007900 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007455 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008748 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007624 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007167 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007147 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011097 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009671 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007700 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006864 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006944 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010166 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010275 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007701 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008847 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010838 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012166 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010437 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008833 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009458 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008643 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006906 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012166 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011264 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007239 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007481 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010437 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008833 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007239 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009458 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008643 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007481 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006906 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006944 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010166 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010275 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007701 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.006622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6136 %
Double Excitation Contribution (+/-): 0.8761 % / 1.5103 %
||T1||/||T2|| : 6.3957
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 | | -0.385810 |
| 2 2 | 1 1 | 57 | | 0.483858 |
| 2 2 | 2 1 | 58 | | -0.322936 |
| 3 3 | 1 1 | 72 | | 0.483858 |
| 3 3 | 2 1 | 73 | | -0.322936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007452 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015476 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008581 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.010297 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.008999 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.007350 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007812 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006499 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007114 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006699 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008565 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006755 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006357 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007520 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006778 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015069 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009447 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.017631 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.012932 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017419 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010765 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014434 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007864 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006498 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008792 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009695 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.010985 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006224 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007079 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.013804 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018445 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006199 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.012082 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007742 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007904 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008042 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008674 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009182 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007283 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007338 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006950 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007114 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006699 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008565 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006755 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006357 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007520 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006778 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015069 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009447 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.017631 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.012932 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017419 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010765 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014434 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007864 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006498 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008792 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009695 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.010985 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006224 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007079 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013804 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.018445 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006199 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.012082 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007742 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007904 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008042 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008674 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009182 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007283 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007338 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006950 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012310 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018668 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.018279 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009213 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013690 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015907 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008918 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009869 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009294 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009733 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019328 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021723 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010874 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018174 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016193 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016819 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.015413 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006816 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007647 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009378 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010761 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010407 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012394 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021723 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010874 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.020199 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012246 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007598 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013343 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008319 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006915 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007381 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007390 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018174 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016193 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012246 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007598 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006866 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016819 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.015413 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013343 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008319 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006898 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006816 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007647 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009378 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010761 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006915 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007381 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010407 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012394 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007390 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012310 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018668 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018279 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009213 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013690 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015907 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008918 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009869 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009294 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009733 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006367 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006367 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006367 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.006179
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= 0.356187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275321 7.491856
2 0.356187 9.692349
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.801112268445564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7826 %
Double Excitation Contribution (+/-): 1.0948 % / 2.1226 %
||T1||/||T2|| : 5.4847
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 | | 0.823296 |
| 1 1 | 2 2 | 30 | | 0.342868 |
| 1 1 | 3 2 | 31 | | -0.308328 |
| 1 1 | 4 2 | 32 | | -0.234092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007582 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011157 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009221 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008516 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010248 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012148 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011327 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009243 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010783 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008028 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033940 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019381 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007772 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023650 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015208 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014625 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018003 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011203 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012830 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008276 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009285 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011811 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007370 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009515 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007484 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008973 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009942 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017643 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020015 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029624 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033862 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029246 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033139 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029782 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034375 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011770 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015097 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018862 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022333 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017768 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021442 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007958 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010363 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013312 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011415 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013525 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010728 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013397 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007182 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008790 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007479 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007342 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011112 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013119 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009597 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011196 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012276 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014298 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008410 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009681 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008546 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008499 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009058 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009942 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017643 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020015 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029624 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033862 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029246 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033139 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029782 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034375 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011770 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015097 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018862 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022333 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017768 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021442 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007958 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010363 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013312 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011415 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013525 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010728 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013397 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007182 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008790 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007479 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007342 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011112 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013119 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009597 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011196 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012276 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014298 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008410 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009681 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008546 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008499 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.007175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2627 %
Double Excitation Contribution (+/-): 1.0522 % / 1.6851 %
||T1||/||T2|| : 5.9609
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 | | -0.223625 |
| 1 1 | 2 2 | 30 | | 0.694565 |
| 1 1 | 3 2 | 31 | | 0.321780 |
| 1 1 | 6 2 | 34 | | -0.234641 |
| 2 2 | 1 1 | 57 | | 0.271840 |
| 3 3 | 1 1 | 72 | | 0.271840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009280 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008110 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006829 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008499 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009619 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009670 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006783 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007375 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010544 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006747 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007478 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027214 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015148 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007704 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018446 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016146 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013074 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013837 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008088 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012563 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007134 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008882 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006783 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007836 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008440 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007164 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008388 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010718 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009489 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009386 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008683 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010119 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017285 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012203 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024930 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023479 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025330 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027870 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.021992 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024274 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011224 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013886 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013140 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015932 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016352 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019457 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007242 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007098 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011135 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012280 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012444 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012581 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010766 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012339 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006640 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007898 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007453 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008747 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007618 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007162 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007143 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011089 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009667 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007697 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006864 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008440 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007164 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008388 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010718 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009489 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009386 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008683 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010119 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017285 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012203 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024930 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023479 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025330 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027870 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.021992 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024274 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011224 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013886 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013140 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015932 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016352 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019457 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007242 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007098 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011135 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012280 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012444 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012581 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010766 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012339 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006640 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007898 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007453 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008747 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007618 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007162 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007143 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011089 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009667 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007697 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006864 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006937 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010160 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010271 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007699 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008847 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010827 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012156 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010430 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008826 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009452 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008639 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006906 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012156 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011256 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007235 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007477 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010430 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008826 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007235 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009452 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008639 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007477 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006906 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006937 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010160 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010271 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007699 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.006618
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275402 7.494070
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.881897547125064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution (+/-): 1.0520 % / 2.0636 %
||T1||/||T2|| : 5.5764
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 | | 0.823615 |
| 1 1 | 2 2 | 30 | | 0.343234 |
| 1 1 | 3 2 | 31 | | -0.308363 |
| 1 1 | 4 2 | 32 | | -0.234416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007523 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.007084 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011150 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009204 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008443 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010177 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012094 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011324 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009255 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010455 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.007852 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033275 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019140 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007706 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023477 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015155 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014587 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.017983 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011218 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012609 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008176 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009231 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007296 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011579 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007287 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009444 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007472 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008835 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009929 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016986 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.019388 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028703 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.032981 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.028543 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.032456 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029166 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033778 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011680 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015002 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018709 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022182 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017739 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021419 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007731 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010044 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.012996 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011164 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013287 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010518 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013191 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007133 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008742 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007470 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009074 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007122 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.010789 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.012811 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009360 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.010962 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012050 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014083 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008344 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009616 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007174 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008368 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008376 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008947 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009929 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016986 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.019388 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028703 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.032981 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.028543 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.032456 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029166 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033778 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011680 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015002 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018709 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022182 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017739 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021419 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007731 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010044 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.012996 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011164 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013287 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010518 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013191 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007133 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008742 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007470 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009074 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007122 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.010789 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.012811 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009360 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.010962 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012050 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014083 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008344 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009616 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007174 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008368 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008376 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.007060
*******************************************************************************
--------------------------
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= 0.382053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991784415 8.1410595193
2 0.3481447651 9.4735009630
3 0.3822738358 10.4022002182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.858121124253557
@@ 2 2 -106.809154800695353
@@ 2 3 -106.775025730008991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
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 | | 0.814573 |
| 1 2 | 2 1 | 32 | | 0.329681 |
| 1 2 | 3 1 | 33 | | -0.291939 |
| 1 2 | 4 1 | 34 | | -0.224125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071331 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071567 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074783 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062156 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.061389 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.808480 |
| 2 1 | 2 2 | 17 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064639 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066916 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063366 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062815 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065798 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062255 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7458 %
Double Excitation Contribution : 7.2542 %
||T1||/||T2|| : 3.5756
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 | | -0.270290 |
| 1 2 | 2 1 | 32 | | 0.796886 |
| 1 2 | 3 1 | 33 | | 0.346381 |
| 1 2 | 4 1 | 34 | | -0.212118 |
| 1 2 | 6 1 | 36 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.059209 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062442 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.073078 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063731 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054941 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054711 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.061901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
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= 0.382274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299179 8.141069
2 0.348145 9.473514
3 0.382274 10.402213
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 -106.775025250103837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
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 | | 0.814573 |
| 1 2 | 2 1 | 32 | | 0.329681 |
| 1 2 | 3 1 | 33 | | -0.291939 |
| 1 2 | 4 1 | 34 | | -0.224125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071331 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071567 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074783 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062156 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.061389 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.808480 |
| 2 1 | 2 2 | 17 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064639 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066916 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063366 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062815 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065798 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062255 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7458 %
Double Excitation Contribution : 7.2542 %
||T1||/||T2|| : 3.5756
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 | | -0.270290 |
| 1 2 | 2 1 | 32 | | 0.796886 |
| 1 2 | 3 1 | 33 | | 0.346381 |
| 1 2 | 4 1 | 34 | | -0.212118 |
| 1 2 | 6 1 | 36 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.059209 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062442 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.073078 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063731 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054941 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054711 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.061901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
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= 0.348145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299183 8.141170
2 0.348168 9.474143
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.809131220505478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3358 %
Double Excitation Contribution : 7.6642 %
||T1||/||T2|| : 3.4710
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 | | 0.814913 |
| 1 2 | 2 1 | 32 | | 0.329803 |
| 1 2 | 3 1 | 33 | | -0.292053 |
| 1 2 | 4 1 | 34 | | -0.224183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070800 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071139 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074428 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061550 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.060910 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192183
Printed all double excitations greater than 0.055369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2764 %
Double Excitation Contribution : 7.7236 %
||T1||/||T2|| : 3.4565
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 | | 0.808918 |
| 2 1 | 2 2 | 17 | | -0.467879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063987 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066392 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062928 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062138 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065262 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061809 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.192121
Printed all double excitations greater than 0.055583
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299187 8.141286
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.858112798775025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4361 %
Double Excitation Contribution : 7.5639 %
||T1||/||T2|| : 3.4958
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 | | 0.815377 |
| 1 2 | 2 1 | 32 | | 0.329986 |
| 1 2 | 3 1 | 33 | | -0.292168 |
| 1 2 | 4 1 | 34 | | -0.224287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070079 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.070554 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073939 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060724 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.060258 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055005
*******************************************************************************
--------------------------
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= 0.378975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2966450717 8.0721230202
2 0.3463376665 9.4243273108
3 0.3795690659 10.3285996871
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.860654494058082
@@ 2 2 -106.810961899217702
@@ 2 3 -106.777730499839876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3642 %
Double Excitation Contribution (+/-): 0.7293 % / 1.9065 %
||T1||/||T2|| : 6.0778
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 | | 0.822743 |
| 1 2 | 2 1 | 32 | | 0.354455 |
| 1 2 | 3 1 | 33 | | -0.292981 |
| 1 2 | 4 1 | 34 | | -0.250682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033573 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035203 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1163 %
Double Excitation Contribution (+/-): 0.9161 % / 1.9676 %
||T1||/||T2|| : 5.8033
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 | | 0.817312 |
| 2 1 | 2 2 | 17 | | -0.491339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8368 %
||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 | | -0.309602 |
| 1 2 | 2 1 | 32 | | 0.791622 |
| 1 2 | 3 1 | 33 | | 0.354306 |
| 1 2 | 4 1 | 34 | | -0.235203 |
| 1 2 | 6 1 | 36 | | -0.240589 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
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= 0.379569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296650 8.072268
2 0.346344 9.424490
3 0.379574 10.328737
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 -106.777725442937623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3643 %
Double Excitation Contribution (+/-): 0.7293 % / 1.9065 %
||T1||/||T2|| : 6.0778
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 | | 0.822742 |
| 1 2 | 2 1 | 32 | | 0.354458 |
| 1 2 | 3 1 | 33 | | -0.292980 |
| 1 2 | 4 1 | 34 | | -0.250683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033573 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035203 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1163 %
Double Excitation Contribution (+/-): 0.9161 % / 1.9676 %
||T1||/||T2|| : 5.8033
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 | | 0.817312 |
| 2 1 | 2 2 | 17 | | -0.491339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8369 %
||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 | | -0.309606 |
| 1 2 | 2 1 | 32 | | 0.791620 |
| 1 2 | 3 1 | 33 | | 0.354307 |
| 1 2 | 4 1 | 34 | | -0.235202 |
| 1 2 | 6 1 | 36 | | -0.240589 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.033946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
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= 0.346344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296625 8.071568
2 0.346345 9.424535
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 -106.810954249038829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3919 %
Double Excitation Contribution (+/-): 0.7198 % / 1.8883 %
||T1||/||T2|| : 6.1109
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 | | 0.822882 |
| 1 2 | 2 1 | 32 | | 0.354508 |
| 1 2 | 3 1 | 33 | | -0.293009 |
| 1 2 | 4 1 | 34 | | -0.250672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033314 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.034988 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1495 %
Double Excitation Contribution (+/-): 0.9039 % / 1.9466 %
||T1||/||T2|| : 5.8380
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 | | 0.817518 |
| 2 1 | 2 2 | 17 | | -0.491367 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033767
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296599 8.070882
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.860700094773179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4320 %
Double Excitation Contribution (+/-): 0.7060 % / 1.8621 %
||T1||/||T2|| : 6.1596
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 | | 0.823031 |
| 1 2 | 2 1 | 32 | | 0.354631 |
| 1 2 | 3 1 | 33 | | -0.293004 |
| 1 2 | 4 1 | 34 | | -0.250772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032937 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.034682 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032050
*******************************************************************************
--------------------------
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= 0.382053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991784415 8.1410595193
2 0.3481447651 9.4735009630
3 0.3822738358 10.4022002182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.858121124253557
@@ 3 2 -106.809154800695353
@@ 3 3 -106.775025730009006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
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 | | 0.814573 |
| 1 3 | 2 1 | 38 | | 0.329681 |
| 1 3 | 3 1 | 39 | | -0.291939 |
| 1 3 | 4 1 | 40 | | -0.224125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062156 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.061389 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063442 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071331 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071567 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.808480 |
| 3 1 | 2 2 | 17 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062815 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065798 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062255 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064639 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066916 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063366 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7458 %
Double Excitation Contribution : 7.2542 %
||T1||/||T2|| : 3.5756
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 | | -0.270290 |
| 1 3 | 2 1 | 38 | | 0.796886 |
| 1 3 | 3 1 | 39 | | 0.346381 |
| 1 3 | 4 1 | 40 | | -0.212118 |
| 1 3 | 6 1 | 42 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.059209 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054711 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.061901 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062442 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.073078 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063731 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
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= 0.382274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299179 8.141069
2 0.348145 9.473514
3 0.382274 10.402213
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 -106.775025250103852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
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 | | 0.814573 |
| 1 3 | 2 1 | 38 | | 0.329681 |
| 1 3 | 3 1 | 39 | | -0.291939 |
| 1 3 | 4 1 | 40 | | -0.224125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062156 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.061389 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063442 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071331 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071567 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1941 %
Double Excitation Contribution : 7.8059 %
||T1||/||T2|| : 3.4367
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 | | 0.808480 |
| 3 1 | 2 2 | 17 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062815 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065798 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062255 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064639 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066916 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063366 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7458 %
Double Excitation Contribution : 7.2542 %
||T1||/||T2|| : 3.5756
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 | | -0.270290 |
| 1 3 | 2 1 | 38 | | 0.796886 |
| 1 3 | 3 1 | 39 | | 0.346381 |
| 1 3 | 4 1 | 40 | | -0.212118 |
| 1 3 | 6 1 | 42 | | -0.214350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.059209 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054711 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.061901 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062442 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.073078 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063731 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
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= 0.348145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299183 8.141170
2 0.348168 9.474143
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.809131220505478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3358 %
Double Excitation Contribution : 7.6642 %
||T1||/||T2|| : 3.4710
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 | | 0.814913 |
| 1 3 | 2 1 | 38 | | 0.329803 |
| 1 3 | 3 1 | 39 | | -0.292053 |
| 1 3 | 4 1 | 40 | | -0.224183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061550 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.060910 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063042 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070800 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071139 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192183
Printed all double excitations greater than 0.055369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2764 %
Double Excitation Contribution : 7.7236 %
||T1||/||T2|| : 3.4565
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 | | 0.808918 |
| 3 1 | 2 2 | 17 | | -0.467879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062138 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065262 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061809 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063987 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066392 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062928 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.192121
Printed all double excitations greater than 0.055583
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299187 8.141286
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.858112798775039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4361 %
Double Excitation Contribution : 7.5639 %
||T1||/||T2|| : 3.4958
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 | | 0.815377 |
| 1 3 | 2 1 | 38 | | 0.329986 |
| 1 3 | 3 1 | 39 | | -0.292168 |
| 1 3 | 4 1 | 40 | | -0.224287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060724 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.060258 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070079 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.070554 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055005
*******************************************************************************
--------------------------
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= 0.378975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2966450717 8.0721230202
2 0.3463376665 9.4243273108
3 0.3795690659 10.3285996871
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.860654494058096
@@ 3 2 -106.810961899217716
@@ 3 3 -106.777730499839876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3642 %
Double Excitation Contribution (+/-): 0.7293 % / 1.9065 %
||T1||/||T2|| : 6.0778
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 | | 0.822743 |
| 1 3 | 2 1 | 38 | | 0.354455 |
| 1 3 | 3 1 | 39 | | -0.292981 |
| 1 3 | 4 1 | 40 | | -0.250682 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033573 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035203 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1163 %
Double Excitation Contribution (+/-): 0.9161 % / 1.9676 %
||T1||/||T2|| : 5.8033
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 | | 0.817312 |
| 3 1 | 2 2 | 17 | | -0.491339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8368 %
||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 | | -0.309602 |
| 1 3 | 2 1 | 38 | | 0.791622 |
| 1 3 | 3 1 | 39 | | 0.354306 |
| 1 3 | 4 1 | 40 | | -0.235203 |
| 1 3 | 6 1 | 42 | | -0.240589 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
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= 0.379569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296650 8.072268
2 0.346344 9.424490
3 0.379574 10.328737
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 -106.777725442937623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3643 %
Double Excitation Contribution (+/-): 0.7293 % / 1.9065 %
||T1||/||T2|| : 6.0778
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 | | 0.822742 |
| 1 3 | 2 1 | 38 | | 0.354458 |
| 1 3 | 3 1 | 39 | | -0.292980 |
| 1 3 | 4 1 | 40 | | -0.250683 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033573 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035203 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1163 %
Double Excitation Contribution (+/-): 0.9161 % / 1.9676 %
||T1||/||T2|| : 5.8033
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 | | 0.817312 |
| 3 1 | 2 2 | 17 | | -0.491339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4546 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8369 %
||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 | | -0.309606 |
| 1 3 | 2 1 | 38 | | 0.791620 |
| 1 3 | 3 1 | 39 | | 0.354307 |
| 1 3 | 4 1 | 40 | | -0.235202 |
| 1 3 | 6 1 | 42 | | -0.240589 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.033946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031909
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= 0.346344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296625 8.071568
2 0.346345 9.424535
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 -106.810954249038829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3919 %
Double Excitation Contribution (+/-): 0.7198 % / 1.8883 %
||T1||/||T2|| : 6.1109
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 | | 0.822882 |
| 1 3 | 2 1 | 38 | | 0.354508 |
| 1 3 | 3 1 | 39 | | -0.293009 |
| 1 3 | 4 1 | 40 | | -0.250672 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033314 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.034988 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1495 %
Double Excitation Contribution (+/-): 0.9039 % / 1.9466 %
||T1||/||T2|| : 5.8380
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 | | 0.817518 |
| 3 1 | 2 2 | 17 | | -0.491367 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033767
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296599 8.070882
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.860700094773193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4320 %
Double Excitation Contribution (+/-): 0.7060 % / 1.8621 %
||T1||/||T2|| : 6.1596
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 | | 0.823031 |
| 1 3 | 2 1 | 38 | | 0.354631 |
| 1 3 | 3 1 | 39 | | -0.293004 |
| 1 3 | 4 1 | 40 | | -0.250772 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032937 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.034682 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032050
*******************************************************************************
--------------------------
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= 0.449985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3681420355 10.0176543720
2 0.3696156531 10.0577535466
3 0.4499413751 12.2435276293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.789157530259075
@@ 4 2 -106.787683912662871
@@ 4 3 -106.707358190685696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5741 %
Double Excitation Contribution : 7.4259 %
||T1||/||T2|| : 3.5308
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 | | 0.573785 |
| 2 3 | 2 1 | 29 | | -0.330705 |
| 3 2 | 1 1 | 13 | | 0.573785 |
| 3 2 | 2 1 | 14 | | -0.330705 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013826 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013826 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015138 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015000 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015000 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015138 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015670 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022104 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033190 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037853 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027232 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027132 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028948 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011420 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020048 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019911 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.040579 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020560 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.022146 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017377 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017695 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016604 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043552 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045157 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042419 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018992 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026661 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029927 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019689 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011778 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012920 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016990 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025777 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023715 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025860 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016819 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015341 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011022 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013274 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014690 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011020 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011022 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013274 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014690 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011020 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028599 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047718 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050915 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049102 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016856 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027499 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015670 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040579 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020560 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022146 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017377 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017695 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047718 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050915 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049102 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022104 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033190 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037853 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019689 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011778 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012920 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016856 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027499 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.027132 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028948 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011420 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020048 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019911 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016604 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027232 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043552 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045157 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042419 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018992 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026661 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029927 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028599 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016990 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025777 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023715 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025860 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016819 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.010900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7743 %
Double Excitation Contribution : 7.2257 %
||T1||/||T2|| : 3.5832
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 | | 0.576158 |
| 2 3 | 2 1 | 29 | | -0.328492 |
| 3 2 | 1 1 | 13 | | -0.576158 |
| 3 2 | 2 1 | 14 | | 0.328492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013894 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013894 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015225 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015225 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015225 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015225 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015730 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022103 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033154 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037882 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.027218 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025880 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027984 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011133 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019622 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019534 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.040745 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020616 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022223 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017443 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017764 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016657 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043608 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.045296 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042577 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019080 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026811 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030119 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019509 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011657 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012818 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016609 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.025228 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023433 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025508 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016785 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015392 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011004 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013311 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014714 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017148 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011049 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011004 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013311 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014714 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017148 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011049 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.027218 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046913 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.050655 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048881 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.013305 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.025228 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015730 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040745 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020616 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022223 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017443 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017764 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046913 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050655 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048881 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022103 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033154 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037882 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019509 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011657 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012818 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013305 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025228 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025880 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027984 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011133 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019622 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019534 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016657 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027218 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043608 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045296 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042577 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019080 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026811 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030119 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027218 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016609 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025228 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023433 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025508 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016785 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.010752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6213 %
Double Excitation Contribution : 7.3787 %
||T1||/||T2|| : 3.5430
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 | | 0.349158 |
| 2 3 | 2 1 | 29 | | 0.557532 |
| 3 2 | 1 1 | 13 | | 0.349163 |
| 3 2 | 2 1 | 14 | | 0.557540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013396 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013396 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014751 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014501 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014501 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014751 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010922 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014456 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019519 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024542 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017341 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046942 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048442 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020301 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.033136 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035497 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015431 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011382 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015589 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011002 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027817 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012522 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.013444 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012942 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011782 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024787 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.029500 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024191 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012487 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015067 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019680 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.013698 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.036200 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019965 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.021715 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014594 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016404 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.016740 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.021827 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043741 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.040696 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042670 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017057 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027232 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027695 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015878 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014792 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018087 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028460 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.032869 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029112 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012490 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014259 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016376 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011091 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.024983 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046795 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.010922 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.027816 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012522 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.013444 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012942 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011781 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028459 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032869 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029112 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014455 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019519 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024542 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.013698 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.036199 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019964 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.021715 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.024982 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046795 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048441 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020300 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.033135 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035497 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015431 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011382 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015589 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017340 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012490 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014259 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016376 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014594 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016403 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.016739 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011002 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024787 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.029500 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024190 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012487 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015066 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019679 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018086 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011091 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.021826 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043741 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.040695 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042669 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017057 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027232 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027694 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015878 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.010866
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= 0.449941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368142 10.017653
2 0.369616 10.057752
3 0.449941 12.243525
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 -106.707358274836409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5741 %
Double Excitation Contribution : 7.4259 %
||T1||/||T2|| : 3.5308
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 | | 0.573785 |
| 2 3 | 2 1 | 29 | | -0.330704 |
| 3 2 | 1 1 | 13 | | 0.573785 |
| 3 2 | 2 1 | 14 | | -0.330704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013826 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013826 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015138 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015000 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015000 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015138 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015670 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022104 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033190 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037853 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027232 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027132 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028947 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011420 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020048 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019911 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.040579 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020560 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.022146 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017377 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017695 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016604 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043552 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045157 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042419 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018992 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026661 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029927 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019689 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011778 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012920 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016990 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025777 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023715 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025860 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016819 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015341 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011022 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013274 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014690 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011020 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011022 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013274 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014690 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011020 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028599 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047718 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050915 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049102 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016856 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027499 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015670 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040579 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020560 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022146 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017377 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017695 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047718 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050915 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049102 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022104 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033190 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037853 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019689 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011778 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012920 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016856 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027499 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.027132 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028947 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011420 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020048 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019911 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016604 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027232 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043552 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045157 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042419 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018992 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026661 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029927 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028599 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016990 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025777 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023715 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025860 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016819 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.010900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7743 %
Double Excitation Contribution : 7.2257 %
||T1||/||T2|| : 3.5832
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 | | 0.576158 |
| 2 3 | 2 1 | 29 | | -0.328492 |
| 3 2 | 1 1 | 13 | | -0.576158 |
| 3 2 | 2 1 | 14 | | 0.328492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013894 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013894 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015225 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015225 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015225 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015225 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015730 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022103 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033154 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037882 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.027218 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025880 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027984 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011133 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019622 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019534 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.040745 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020616 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022223 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017443 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017764 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016657 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043608 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.045296 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042577 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019080 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026811 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030119 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019509 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011657 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012818 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016609 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.025228 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023433 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025508 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016785 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015392 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011004 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013311 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014714 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017148 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011049 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011004 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013311 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014714 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017148 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011049 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.027218 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046913 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.050655 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048881 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.013305 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.025228 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015730 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040745 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020616 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022223 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017443 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017764 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046913 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050655 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048881 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022103 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033154 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037882 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019509 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011657 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012818 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013305 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025228 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025880 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027984 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011133 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019622 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019534 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016657 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027218 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043608 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045296 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042577 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019080 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026811 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030119 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027218 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016609 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025228 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023433 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025508 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016785 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.010752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6213 %
Double Excitation Contribution : 7.3787 %
||T1||/||T2|| : 3.5430
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 | | 0.349158 |
| 2 3 | 2 1 | 29 | | 0.557532 |
| 3 2 | 1 1 | 13 | | 0.349163 |
| 3 2 | 2 1 | 14 | | 0.557541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013396 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013396 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014751 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014501 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014501 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014751 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010922 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014456 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019519 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024542 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017341 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046942 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048442 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020301 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.033136 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035497 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015431 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011382 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015589 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011002 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027817 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012522 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.013444 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012942 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011782 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024787 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.029500 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024191 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012487 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015067 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019680 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.013698 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.036200 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019965 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.021715 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014594 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016404 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.016740 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.021827 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043741 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.040696 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042670 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017057 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027232 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027695 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015878 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014792 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018087 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028460 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.032869 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029112 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012490 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014259 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016376 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011091 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.024983 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046795 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.010922 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.027816 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012522 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.013444 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012942 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011781 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028459 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032869 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029112 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014455 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019519 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024542 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.013698 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.036199 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019964 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.021715 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.024982 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046795 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048441 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020300 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.033135 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035497 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015431 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011382 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015589 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017340 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012490 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014259 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016376 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014594 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016403 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.016739 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011002 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024787 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.029500 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024190 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012487 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015066 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019679 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018086 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011091 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.021826 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043741 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.040695 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042670 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017057 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027232 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027694 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015878 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.010866
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= 0.369616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368124 10.017154
2 0.369587 10.056978
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.787712419909269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7250 %
Double Excitation Contribution : 7.2750 %
||T1||/||T2|| : 3.5701
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 | | 0.574381 |
| 2 3 | 2 1 | 29 | | -0.330830 |
| 3 2 | 1 1 | 13 | | 0.574381 |
| 3 2 | 2 1 | 14 | | -0.330830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013823 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013823 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015132 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014991 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014991 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015132 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015176 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022025 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033070 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037827 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026618 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.026832 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028695 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011381 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019973 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019889 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039769 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020317 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021995 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017310 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017640 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016602 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042649 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.044407 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041818 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018898 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026529 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029898 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019335 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011658 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012839 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016767 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025410 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023395 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025589 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016735 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015323 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010949 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013199 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014644 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011039 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010949 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013199 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014644 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011039 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028056 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046914 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050241 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048560 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016658 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027158 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015176 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039769 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020317 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021995 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017310 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017640 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046914 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050241 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048560 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033070 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037827 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019335 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011658 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012839 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016658 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027158 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.026832 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028695 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011381 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019973 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019889 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016602 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026618 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042649 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044407 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041818 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018898 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026529 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029898 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028056 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016767 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025410 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023395 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025589 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016735 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192588
Printed all double excitations greater than 0.010789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9283 %
Double Excitation Contribution : 7.0717 %
||T1||/||T2|| : 3.6250
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 | | 0.576767 |
| 2 3 | 2 1 | 29 | | -0.328595 |
| 3 2 | 1 1 | 13 | | -0.576767 |
| 3 2 | 2 1 | 14 | | 0.328595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013891 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013891 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015219 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015219 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015219 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015219 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015240 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022025 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033031 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037854 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.026590 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025575 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027723 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011096 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019545 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019512 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.039942 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020377 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022074 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017376 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017712 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016658 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042684 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.044537 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.041958 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.018985 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026672 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030087 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019165 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011537 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012738 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016375 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024841 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023104 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025226 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016701 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015371 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010931 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013236 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014666 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017146 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011066 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010931 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013236 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014666 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017146 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011066 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.026590 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046071 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.049969 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048322 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.012988 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024841 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015240 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039942 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020377 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022074 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017376 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017712 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046071 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.049969 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048322 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033031 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037854 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019165 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011537 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012738 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012988 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024841 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025575 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027723 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011096 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019545 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019512 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016658 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026590 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042684 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044537 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041958 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018985 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026672 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030087 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026590 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016375 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024841 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023104 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025226 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016701 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192799
Printed all double excitations greater than 0.010637
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368121 10.017091
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 -106.789178249264452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7250 %
Double Excitation Contribution : 7.2750 %
||T1||/||T2|| : 3.5701
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 | | 0.574381 |
| 2 3 | 2 1 | 29 | | -0.330830 |
| 3 2 | 1 1 | 13 | | 0.574381 |
| 3 2 | 2 1 | 14 | | -0.330830 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013823 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013823 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015132 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014991 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014991 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015132 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015176 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022025 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033070 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037827 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026618 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.026832 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028695 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011381 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019973 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019889 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039769 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020317 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021995 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017310 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017640 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016602 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042649 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.044407 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041818 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018898 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026529 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029898 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019335 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011658 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012839 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016767 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025410 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023395 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025589 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016735 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015323 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010949 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013199 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014644 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011039 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010949 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013199 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014644 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011039 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028056 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046914 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050241 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048560 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016658 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027158 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015176 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039769 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020317 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021995 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017310 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017640 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046914 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050241 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048560 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033070 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037827 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019335 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011658 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012839 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016658 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027158 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.026832 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028695 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011381 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019973 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019889 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016602 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026618 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042649 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044407 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041818 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018898 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026529 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029898 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028056 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016767 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025410 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023395 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025589 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016735 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192588
Printed all double excitations greater than 0.010789
*******************************************************************************
--------------------------
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= 0.447620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3650222542 9.9327608054
2 0.3692324515 10.0473260994
3 0.4479221165 12.1885808087
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.792277311522170
@@ 4 2 -106.788067114306926
@@ 4 3 -106.709377449248890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6164 %
Double Excitation Contribution (+/-): 0.5822 % / 1.8014 %
||T1||/||T2|| : 6.3995
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 | | 0.574924 |
| 2 3 | 2 1 | 29 | | -0.352113 |
| 3 2 | 1 1 | 13 | | 0.574923 |
| 3 2 | 2 1 | 14 | | -0.352113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006914 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006914 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007473 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007583 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007583 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007473 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007288 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007808 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011031 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016587 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018958 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012023 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013845 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014860 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010575 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010650 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018340 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020243 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009518 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010279 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009998 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011087 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007180 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008674 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007359 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008851 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007375 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008326 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012889 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020711 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018377 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022065 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017100 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020807 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008290 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009433 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011078 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013242 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012515 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014930 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009324 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010421 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006260 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006222 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006869 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011534 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007899 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011581 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008809 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012914 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007373 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008718 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006804 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008115 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006623 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006208 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007332 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008545 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006623 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006208 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007332 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008545 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013478 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023279 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025175 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024341 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007051 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013319 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007288 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007808 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.018340 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020243 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009518 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010279 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009998 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011087 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007180 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008674 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007359 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008851 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023279 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025175 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024342 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011031 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016587 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018958 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009324 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010421 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006260 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006222 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006869 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007051 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013319 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013845 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014860 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010575 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010650 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007375 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008326 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012023 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020711 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022065 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020807 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009433 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013242 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014930 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013478 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012889 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011534 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011581 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012914 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008718 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008115 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018377 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007899 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017100 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008809 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008290 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011078 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007373 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012515 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.006176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4959 %
Double Excitation Contribution (+/-): 0.6169 % / 1.8872 %
||T1||/||T2|| : 6.2397
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 | | -0.589236 |
| 2 3 | 2 1 | 29 | | 0.338142 |
| 3 2 | 1 1 | 13 | | 0.589240 |
| 3 2 | 2 1 | 14 | | -0.338145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007113 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007113 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007695 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007695 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007694 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007501 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008040 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011370 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017087 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019501 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012441 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013871 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014744 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010334 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010312 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018860 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020825 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009779 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010547 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010245 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011367 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007384 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008917 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007560 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009083 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007553 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008522 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013753 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021381 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019368 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022744 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017998 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021381 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008775 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009680 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011631 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013539 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013065 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015259 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008938 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010028 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006609 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011312 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008001 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011200 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009012 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012576 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007560 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008358 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006789 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007656 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006807 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006387 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007537 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008766 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006807 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006387 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007537 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008766 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014629 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024455 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026143 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025220 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008515 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013916 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007501 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008040 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018859 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020824 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009779 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010547 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010245 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011367 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007384 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008917 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007560 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009083 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024455 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026143 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025220 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011370 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017087 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019501 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008938 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010028 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006609 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008515 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013916 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013871 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014744 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010334 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010311 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007552 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008522 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012441 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021381 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022743 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021381 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009680 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013539 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015259 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014628 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013752 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011312 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011200 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012576 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008358 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007656 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019367 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.008001 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017997 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009012 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008775 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011630 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007560 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013065 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.006330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4227 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8687 %
||T1||/||T2|| : 6.1482
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 | | 0.378399 |
| 2 3 | 2 1 | 29 | | 0.554899 |
| 3 2 | 1 1 | 13 | | 0.378510 |
| 3 2 | 2 1 | 14 | | 0.555082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006649 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006647 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007159 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007340 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007337 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007157 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007812 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010679 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013247 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008485 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023238 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023270 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010092 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016326 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017678 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007092 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013784 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014995 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006813 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006538 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007299 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006935 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024245 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015157 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014708 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016034 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014832 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013843 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006766 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007013 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008369 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008948 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010652 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006793 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.016128 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017959 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008892 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009912 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009711 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010789 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007264 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006694 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008159 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007336 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008334 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012795 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018409 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018082 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020033 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012937 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019965 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007592 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008424 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010949 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013254 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011415 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013734 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009358 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016347 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017812 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016201 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007039 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008136 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013424 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021314 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013779 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014990 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006811 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006536 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007296 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006933 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016342 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017808 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016197 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007809 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010676 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013243 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006791 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.016123 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017953 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008888 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009908 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009708 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010785 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013419 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021306 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023230 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023262 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010089 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016321 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017672 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007090 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008483 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007037 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008134 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007262 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006692 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008157 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007334 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008331 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015153 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016029 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013839 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006764 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008366 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010649 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009354 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024238 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012791 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018403 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020026 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019958 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008421 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013250 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013729 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014704 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018075 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014828 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012932 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007589 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007011 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010945 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008946 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.006422
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= 0.447922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365025 9.932828
2 0.369235 10.047394
3 0.447925 12.188651
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.709374863812357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6164 %
Double Excitation Contribution (+/-): 0.5822 % / 1.8014 %
||T1||/||T2|| : 6.3995
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 | | 0.574922 |
| 2 3 | 2 1 | 29 | | -0.352116 |
| 3 2 | 1 1 | 13 | | 0.574921 |
| 3 2 | 2 1 | 14 | | -0.352116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006914 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006914 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007473 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007582 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007583 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007473 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007288 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007808 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011031 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016587 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018958 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012023 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013845 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014860 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010576 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010650 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018340 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020243 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009517 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010279 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009998 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011087 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007180 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008674 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007359 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008851 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007375 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008326 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012889 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020711 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018377 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022065 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017099 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020807 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008290 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009433 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011078 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013242 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012515 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014930 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009325 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010421 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006260 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006222 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006869 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011534 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007899 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011581 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008809 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012914 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007373 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008718 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006804 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008115 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006623 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006208 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007332 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008545 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006623 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006208 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007332 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008545 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013478 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023279 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025175 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024341 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007051 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013319 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007288 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007808 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.018340 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020243 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009518 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010279 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009998 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011087 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007180 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008674 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007359 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008851 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023279 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025175 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024341 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011031 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016587 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018958 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009325 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010421 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006260 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006222 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006869 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007051 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013319 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013845 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014860 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010576 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010650 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007375 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008326 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012023 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020711 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022065 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020807 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009433 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013242 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014930 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013478 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012889 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011534 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011581 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012914 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008718 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008115 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018377 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007899 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017099 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008809 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008290 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011078 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007373 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012515 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.006176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4959 %
Double Excitation Contribution (+/-): 0.6169 % / 1.8872 %
||T1||/||T2|| : 6.2397
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 | | -0.589236 |
| 2 3 | 2 1 | 29 | | 0.338142 |
| 3 2 | 1 1 | 13 | | 0.589240 |
| 3 2 | 2 1 | 14 | | -0.338145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007113 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007113 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007695 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007695 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007694 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007501 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008040 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011370 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017087 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019501 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012441 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013871 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014744 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010334 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010312 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018860 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020825 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009779 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010547 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010245 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011367 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007384 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008917 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007560 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009083 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007553 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008522 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013753 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021381 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019368 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022744 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017998 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021381 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008775 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009680 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011631 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013539 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013065 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015259 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008938 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010028 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006609 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011312 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008001 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011200 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009012 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012576 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007560 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008358 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006789 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007656 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006807 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006387 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007537 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008766 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006807 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006387 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007537 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008766 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014629 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024455 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026143 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025220 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008515 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013916 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007501 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008040 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018859 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020824 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009779 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010547 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010245 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011367 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007384 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008917 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007560 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009083 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024455 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026143 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025220 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011370 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017087 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019501 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008938 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010028 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006609 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008515 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013916 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013871 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014744 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010334 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010311 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007552 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008522 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012441 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021381 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022743 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021381 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009680 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013539 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015259 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014628 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013752 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011312 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011200 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012576 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008358 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007656 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019367 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.008001 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017997 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009012 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008775 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011630 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007560 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013065 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.006330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4227 %
Double Excitation Contribution (+/-): 0.7085 % / 1.8687 %
||T1||/||T2|| : 6.1482
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 | | 0.378402 |
| 2 3 | 2 1 | 29 | | 0.554897 |
| 3 2 | 1 1 | 13 | | 0.378513 |
| 3 2 | 2 1 | 14 | | 0.555080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006649 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006647 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007159 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007339 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007337 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007157 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007812 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010679 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013247 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008485 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023238 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023270 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010092 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016326 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017678 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007092 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013784 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014995 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006813 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006538 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007299 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006935 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024245 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015158 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014708 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016034 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014832 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013843 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006766 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007013 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008369 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008948 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010652 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006793 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.016128 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017959 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008892 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009912 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009711 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010789 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007264 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006694 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008159 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007336 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008334 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012795 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018409 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018082 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020032 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012936 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019964 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007592 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008424 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010949 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013254 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011415 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013733 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009358 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016347 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017813 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016202 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007039 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008136 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013424 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021313 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013779 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014990 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006811 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006536 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007297 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006933 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016342 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017808 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016197 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007809 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010677 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013243 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006791 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.016123 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017953 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008888 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009908 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009708 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010785 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013419 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021306 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023230 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023262 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010089 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016320 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017672 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007090 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008483 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007037 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008133 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007262 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006692 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008157 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007334 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008331 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015153 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016029 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013839 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006764 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008366 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010649 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009355 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024238 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012791 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018403 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020026 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019958 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008421 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013250 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013729 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014704 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018075 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014828 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012932 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007589 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007011 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010945 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008946 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.006422
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= 0.369235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364963 9.931156
2 0.369199 10.046427
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.788100140337349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6709 %
Double Excitation Contribution (+/-): 0.5671 % / 1.7620 %
||T1||/||T2|| : 6.4757
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 | | 0.575162 |
| 2 3 | 2 1 | 29 | | -0.352130 |
| 3 2 | 1 1 | 13 | | 0.575162 |
| 3 2 | 2 1 | 14 | | -0.352130 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006909 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006909 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007464 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007575 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007575 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007464 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007029 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007568 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010988 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016520 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018935 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011668 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013680 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014718 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010535 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010636 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017925 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019847 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009390 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010161 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009918 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011010 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007143 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008637 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007332 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008821 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007371 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008323 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012558 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020241 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018006 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021689 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016801 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020500 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008234 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009383 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011004 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013170 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012493 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014908 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009139 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010244 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006201 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006180 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006828 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011313 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007757 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011412 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008685 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012766 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007327 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008674 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006790 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008104 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006585 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006181 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007307 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008542 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006585 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006181 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007307 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008542 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013165 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022855 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024830 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024060 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006885 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013109 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007029 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007568 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017925 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019847 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009390 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010161 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009918 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011010 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007143 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008637 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007332 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008821 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022855 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024830 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024060 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010988 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016520 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018935 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009139 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010244 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006201 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006180 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006828 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006885 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013109 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013680 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014718 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010535 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010636 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007371 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008323 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011668 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020241 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021689 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020500 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009383 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013170 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014908 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013165 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012558 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011313 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011412 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012766 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008674 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008104 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018006 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007757 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016801 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008685 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008234 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011004 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007327 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012493 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.006105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5528 %
Double Excitation Contribution (+/-): 0.6007 % / 1.8466 %
||T1||/||T2|| : 6.3137
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 | | -0.589518 |
| 2 3 | 2 1 | 29 | | 0.338105 |
| 3 2 | 1 1 | 13 | | 0.589517 |
| 3 2 | 2 1 | 14 | | -0.338104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007108 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007108 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007686 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007686 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007686 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007686 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007237 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007792 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011324 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017016 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019474 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012084 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013711 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014605 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010290 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010294 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018434 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020414 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009646 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010425 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010162 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011287 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007345 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008878 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007531 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009052 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007547 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008519 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013402 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020903 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018983 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022360 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017683 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021065 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008716 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009629 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011550 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013464 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013038 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015236 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008755 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009851 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006567 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011109 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007855 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011039 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008888 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012438 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007511 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008313 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006772 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007645 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006767 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006357 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007510 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008761 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006767 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006357 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007510 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008761 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014350 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024033 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025786 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024929 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008404 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013731 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007237 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007792 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018434 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020414 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009646 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010425 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010162 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011287 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007345 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008878 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007531 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009052 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024033 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.025786 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024929 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011324 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017016 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019475 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008755 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009851 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006567 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008404 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013731 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013711 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014605 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010290 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010294 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007547 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008519 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012084 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020903 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022360 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021065 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009629 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013464 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015236 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014350 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013402 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011109 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011039 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012438 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008313 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007645 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.018983 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.007855 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017683 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008888 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008716 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011550 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007511 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013038 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.006257
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364973 9.931417
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.792326698532392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6739 %
Double Excitation Contribution (+/-): 0.5663 % / 1.7598 %
||T1||/||T2|| : 6.4800
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 | | 0.575159 |
| 2 3 | 2 1 | 29 | | -0.352148 |
| 3 2 | 1 1 | 13 | | 0.575159 |
| 3 2 | 2 1 | 14 | | -0.352148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006908 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006908 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007463 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007574 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007463 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007020 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007557 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010984 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016516 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018930 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011653 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013673 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014711 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010533 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010634 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017906 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019825 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009381 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010150 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009911 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011003 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007141 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008634 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007328 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008817 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007367 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008318 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012543 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020218 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017987 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021667 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016788 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020486 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008230 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009379 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011001 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013168 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012489 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014904 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009132 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010237 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006196 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006176 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006824 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007750 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011404 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008676 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012758 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007324 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008672 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006787 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008101 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006580 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006177 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007303 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008538 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006580 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006177 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007303 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008538 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013147 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022833 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024810 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024046 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006877 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013099 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007020 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007557 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017906 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019825 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009381 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010150 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009911 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011003 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007141 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008634 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007328 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008817 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022833 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024810 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024046 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010984 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016516 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018930 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009132 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010237 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006196 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006176 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006824 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006877 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013099 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013673 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014711 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010533 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010634 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007367 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008318 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011653 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020218 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021667 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020486 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009379 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013168 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014904 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013147 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012543 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011404 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012758 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008672 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008101 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017987 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007750 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016788 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008676 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008230 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011001 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007324 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012489 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.006101
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8786287891
Total MP2 energy: -107.1507939878
Total CC2 energy: -107.1540436959
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2425190 | 6.59928 | 53226.771 | 92.78 |
| ^1A1 | 2 | 0.3237450 | 8.80955 | 71053.805 | 92.76 |
| ^1A1 | 3 | 0.3415799 | 9.29486 | 74968.118 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2417496 | 6.57834 | 53057.898 | 97.14 |
| ^3A1 | 2 | 0.3210839 | 8.73714 | 70469.761 | 97.15 |
| ^3A1 | 3 | 0.3351083 | 9.11876 | 73547.765 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2722876 | 7.40932 | 59760.225 | 93.06 |
| ^1B1 | 2 | 0.3133731 | 8.52732 | 68777.450 | 92.75 |
| ^1B1 | 3 | 0.3534096 | 9.61677 | 77564.450 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2710792 | 7.37644 | 59495.010 | 97.57 |
| ^3B1 | 2 | 0.3122400 | 8.49648 | 68528.766 | 97.17 |
| ^3B1 | 3 | 0.3512741 | 9.55865 | 77095.754 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2722876 | 7.40932 | 59760.225 | 93.06 |
| ^1B2 | 2 | 0.3133731 | 8.52732 | 68777.450 | 92.75 |
| ^1B2 | 3 | 0.3534096 | 9.61677 | 77564.450 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2710792 | 7.37644 | 59495.010 | 97.57 |
| ^3B2 | 2 | 0.3122400 | 8.49648 | 68528.766 | 97.17 |
| ^3B2 | 3 | 0.3512741 | 9.55865 | 77095.754 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3415798 | 9.29486 | 74968.102 | 93.10 |
| ^1A2 | 2 | 0.3428239 | 9.32871 | 75241.146 | 93.31 |
| ^1A2 | 3 | 0.4204436 | 11.44085 | 92276.705 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3395226 | 9.23888 | 74516.605 | 97.63 |
| ^3A2 | 2 | 0.3425104 | 9.32018 | 75172.350 | 97.51 |
| ^3A2 | 3 | 0.4185349 | 11.38891 | 91857.793 | 97.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9115246800
2 ^1A1 -106.8302987348
3 ^1A1 -106.8124638150
1 ^3A1 -106.9122941220
2 ^3A1 -106.8329598370
3 ^3A1 -106.8189354177
1 ^1B1 -106.8817560721
2 ^1B1 -106.8406705726
3 ^1B1 -106.8006340529
1 ^3B1 -106.8829644841
2 ^3B1 -106.8418036599
3 ^3B1 -106.8027695902
1 ^1B2 -106.8817560721
2 ^1B2 -106.8406705726
3 ^1B2 -106.8006340529
1 ^3B2 -106.8829644841
2 ^3B2 -106.8418036599
3 ^3B2 -106.8027695902
1 ^1A2 -106.8124638848
2 ^1A2 -106.8112198068
3 ^1A2 -106.7336000888
1 ^3A2 -106.8145210594
2 ^3A2 -106.8115332654
3 ^3A2 -106.7355087919
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1540436959
Total CCSD energy: -107.1494495597
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2797700 | 7.61293 | 61402.423 | 95.50 |
| ^1A1 | 2 | 0.3624744 | 9.86343 | 79553.924 | 95.60 |
| ^1A1 | 3 | 0.3678844 | 10.01064 | 80741.286 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2776889 | 7.55630 | 60945.658 | 98.39 |
| ^3A1 | 2 | 0.3557879 | 9.68148 | 78086.428 | 98.63 |
| ^3A1 | 3 | 0.3594965 | 9.78240 | 78900.364 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2999667 | 8.16251 | 65835.090 | 95.37 |
| ^1B1 | 2 | 0.3498090 | 9.51879 | 76774.209 | 95.57 |
| ^1B1 | 3 | 0.3820531 | 10.39619 | 83850.956 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2963748 | 8.06477 | 65046.740 | 98.52 |
| ^3B1 | 2 | 0.3475473 | 9.45724 | 76277.822 | 98.47 |
| ^3B1 | 3 | 0.3789748 | 10.31243 | 83175.352 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2999667 | 8.16251 | 65835.090 | 95.37 |
| ^1B2 | 2 | 0.3498090 | 9.51879 | 76774.209 | 95.57 |
| ^1B2 | 3 | 0.3820531 | 10.39619 | 83850.956 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2963748 | 8.06477 | 65046.740 | 98.52 |
| ^3B2 | 2 | 0.3475473 | 9.45724 | 76277.822 | 98.47 |
| ^3B2 | 3 | 0.3789748 | 10.31243 | 83175.352 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3678822 | 10.01058 | 80740.811 | 95.41 |
| ^1A2 | 2 | 0.3692929 | 10.04897 | 81050.423 | 95.63 |
| ^1A2 | 3 | 0.4499854 | 12.24472 | 98760.369 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3640518 | 9.90635 | 79900.127 | 98.62 |
| ^3A2 | 2 | 0.3687515 | 10.03424 | 80931.605 | 98.54 |
| ^3A2 | 3 | 0.4476203 | 12.18037 | 98241.294 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8696795327
2 ^1A1 -106.7869752071
3 ^1A1 -106.7815651866
1 ^3A1 -106.8717607091
2 ^3A1 -106.7936616126
3 ^3A1 -106.7899530466
1 ^1B1 -106.8494828173
2 ^1B1 -106.7996405220
3 ^1B1 -106.7673964914
1 ^3B1 -106.8530748035
2 ^3B1 -106.8019022282
3 ^3B1 -106.7704747685
1 ^1B2 -106.8494828173
2 ^1B2 -106.7996405220
3 ^1B2 -106.7673964914
1 ^3B2 -106.8530748035
2 ^3B2 -106.8019022282
3 ^3B2 -106.7704747685
1 ^1A2 -106.7815673512
2 ^1A2 -106.7801566556
3 ^1A2 -106.6994642063
1 ^3A2 -106.7853977921
2 ^3A2 -106.7806980321
3 ^3A2 -106.7018292826
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1494495597
Total CC3 energy: -107.1572995658
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2769948 | 7.53741 | 60793.341 | 92.02 |
| ^1A1 | 2 | 0.3606755 | 9.81448 | 79159.122 | 92.21 |
| ^1A1 | 3 | 0.3681255 | 10.01721 | 80794.214 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2754020 | 7.49407 | 60443.756 | 96.88 |
| ^3A1 | 2 | 0.3561873 | 9.69235 | 78174.075 | 97.26 |
| ^3A1 | 3 | 0.3598369 | 9.79166 | 78975.076 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2991868 | 8.14129 | 65663.905 | 92.44 |
| ^1B1 | 2 | 0.3481683 | 9.47414 | 76414.119 | 92.28 |
| ^1B1 | 3 | 0.3822743 | 10.40221 | 83899.514 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2965995 | 8.07088 | 65096.059 | 97.43 |
| ^3B1 | 2 | 0.3463453 | 9.42454 | 76014.010 | 97.15 |
| ^3B1 | 3 | 0.3795741 | 10.32874 | 83306.890 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2991868 | 8.14129 | 65663.905 | 92.44 |
| ^1B2 | 2 | 0.3481683 | 9.47414 | 76414.119 | 92.28 |
| ^1B2 | 3 | 0.3822743 | 10.40221 | 83899.514 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2965995 | 8.07088 | 65096.059 | 97.43 |
| ^3B2 | 2 | 0.3463453 | 9.42454 | 76014.010 | 97.15 |
| ^3B2 | 3 | 0.3795741 | 10.32874 | 83306.890 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3681213 | 10.01709 | 80793.289 | 92.72 |
| ^1A2 | 2 | 0.3695871 | 10.05698 | 81115.002 | 92.93 |
| ^1A2 | 3 | 0.4499413 | 12.24353 | 98750.698 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3649729 | 9.93142 | 80102.285 | 97.67 |
| ^3A2 | 2 | 0.3691994 | 10.04643 | 81029.907 | 97.55 |
| ^3A2 | 3 | 0.4479247 | 12.18865 | 98308.108 | 97.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8803047219
2 ^1A1 -106.7966240634
3 ^1A1 -106.7891740354
1 ^3A1 -106.8818975471
2 ^3A1 -106.8011122684
3 ^3A1 -106.7974626415
1 ^1B1 -106.8581127988
2 ^1B1 -106.8091312205
3 ^1B1 -106.7750252501
1 ^3B1 -106.8607000948
2 ^3B1 -106.8109542490
3 ^3B1 -106.7777254429
1 ^1B2 -106.8581127988
2 ^1B2 -106.8091312205
3 ^1B2 -106.7750252501
1 ^3B2 -106.8607000948
2 ^3B2 -106.8109542490
3 ^3B2 -106.7777254429
1 ^1A2 -106.7891782493
2 ^1A2 -106.7877124199
3 ^1A2 -106.7073582748
1 ^3A2 -106.7923266985
2 ^3A2 -106.7881001403
3 ^3A2 -106.7093748638
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5698.060 696.124
Date and time (Linux) : Wed Oct 9 17:24:19 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 35 minutes 0 seconds
Total wall time used in DALTON: 11 minutes 36 seconds
Date and time (Linux) : Wed Oct 9 17:24:19 2019
Host name : nazare066.cluster
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