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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-21.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 16:48:02 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:02 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.677820027 1.93D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.965753
@ MULPOP Li 0.80; F -0.80;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.807935375 7.34D-01 -1.30D-01 4 1 1 0
Virial theorem: -V/T = 2.000166
@ MULPOP Li 0.32; F -0.32;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.829000919 1.76D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.988046
@ MULPOP Li 0.35; F -0.35;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.831907972 3.85D-02 -2.91D-03 4 1 1 0
Virial theorem: -V/T = 1.990333
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 5 -106.832218767 9.44D-03 -3.11D-04 4 1 1 0
Virial theorem: -V/T = 1.990181
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 6 -106.832241385 1.89D-03 -2.26D-05 4 1 1 0
Virial theorem: -V/T = 1.990207
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -106.832242162 3.06D-04 -7.77D-07 4 1 1 0
Virial theorem: -V/T = 1.990217
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -106.832242175 4.51D-05 -1.27D-08 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -106.832242176 8.67D-06 -3.19D-10 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -106.832242176 1.44D-06 -1.13D-11 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -106.832242176 3.12D-07 -3.98D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.832242175514 3.12D-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 -26.13038005 -2.41200725 -1.41375834 -0.53119556 0.00994853
0.06003034 0.11666280 0.19395184 0.23860010 0.30232978
0.39413273 0.57948232 0.75016939 0.75045205 0.77054992
1.00115243 1.16159592 1.33379694 1.62420026 2.28353498
2.58037002 3.34952775 3.95016987 4.89711576
2 B1 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970
0.73931766 0.77664036 0.91759659 1.03611290 1.39514002
2.83827944 4.43775978 7.48173434 7.50006366 9.20735069
9.51493040
3 B2 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970
0.73931766 0.77664036 0.91759659 1.03611290 1.39514002
2.83827944 4.43775978 7.48173434 7.50006366 9.20735069
9.51493040
4 A2 0.23860010 0.75045205 0.77054992 2.58037002 7.47845064
9.12604534
E(LUMO) : 0.00994853 au (symmetry 1)
- E(HOMO) : -0.53119556 au (symmetry 1)
------------------------------------------
gap : 0.54114408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.570 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.832242175514
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.689385032657
@ Final gradient norm: 0.000000311535
Date and time (Linux) : Wed Oct 9 16:48:02 2019
Host name : nazare072.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 0.9691 0.1553 -0.0480 0.0304 -0.0086 -0.0491
2 Li :s 0.0001 0.0395 -0.5423 0.9181 -0.2236 0.1538 -0.8657
3 Li :s 0.0039 -0.0330 0.0997 -0.2235 0.4880 -0.2090 -0.8210
4 Li :s 0.0003 -0.0206 0.2649 -0.4511 -1.2373 0.8302 2.7703
5 Li :pz 0.0052 -0.0587 -0.5802 1.4449 0.1139 0.4364 0.8714
6 Li :pz -0.0029 0.0296 0.3029 -0.8104 -0.0076 -0.9926 0.4078
7 Li :pz -0.0019 0.0229 0.2222 -0.5494 0.4497 1.0955 -0.8391
8 Li :dxx -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219
9 Li :dyy -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219
10 Li :dzz 0.0001 0.0016 -0.0179 0.0606 -0.0263 0.0359 0.0816
11 Li :dxx -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142
12 Li :dyy -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142
13 Li :dzz -0.0003 0.0013 0.0270 -0.0759 0.0642 -0.1594 -0.4722
14 Li :fxxz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247
15 Li :fyyz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247
16 Li :fzzz 0.0001 0.0018 -0.0006 -0.0017 0.0033 0.0259 -0.0296
17 F :s 0.9945 -0.0028 0.0061 0.0069 -0.0007 0.0060 0.0088
18 F :s -0.0182 0.1382 -0.9462 -0.0028 0.0250 -0.0321 0.0291
19 F :s 0.0072 -0.0026 -0.0151 0.0319 -0.0040 -0.0033 0.0038
20 F :s -0.0030 -0.0140 0.1671 -0.4566 0.0648 -0.1307 -0.2216
21 F :pz -0.0004 -0.0808 0.0246 -0.9639 0.0150 -0.0346 -0.0034
22 F :pz 0.0000 0.0027 0.0286 -0.0180 0.0023 -0.0213 -0.0033
23 F :pz 0.0009 0.0131 -0.0235 0.0348 -0.0136 0.0578 0.1413
27 F :dxx 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064
28 F :dyy 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064
29 F :dzz 0.0029 0.0050 -0.0207 0.0361 -0.0012 -0.0034 0.0007
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0848 0.0000 -0.0438 -0.1229 0.1845 0.0078 0.0000
2 Li :s -0.7519 0.0000 0.0024 0.4262 0.5792 0.1521 0.0000
3 Li :s -0.5144 -0.0000 -0.4010 0.4003 -0.6665 -0.8632 -0.0000
4 Li :s 1.4810 -0.0000 -0.5506 1.7035 -1.1439 -0.2700 -0.0000
5 Li :pz 0.8012 -0.0000 -1.7761 -0.3884 -1.8474 0.0247 -0.0000
6 Li :pz -1.9137 0.0000 2.5269 1.0938 2.4339 0.4808 0.0000
7 Li :pz 0.4303 0.0000 0.0843 -0.1526 0.2613 -0.1559 0.0000
8 Li :dxx 0.0980 -0.1287 0.1742 0.0801 -0.3899 0.1944 0.6046
9 Li :dyy 0.0980 0.1287 0.1742 0.0801 -0.3899 0.1944 -0.6046
10 Li :dzz 0.0274 -0.0000 -0.1365 0.3325 0.0633 -0.0926 -0.0000
11 Li :dxx -0.4045 0.5862 -0.0835 -0.6930 0.5351 0.0112 -0.3843
12 Li :dyy -0.4045 -0.5862 -0.0835 -0.6930 0.5351 0.0112 0.3843
13 Li :dzz 0.2209 0.0000 0.8854 -0.8890 0.0350 0.4271 0.0000
14 Li :fxxz 0.0875 -0.0202 -0.0462 -0.1180 -0.2561 -0.4797 -0.2801
15 Li :fyyz 0.0875 0.0202 -0.0462 -0.1180 -0.2561 -0.4797 0.2801
16 Li :fzzz 0.0936 -0.0000 -0.0731 -0.1212 -0.2907 0.2461 -0.0000
17 F :s 0.0095 -0.0000 -0.0338 0.0198 -0.0129 -0.0066 -0.0000
18 F :s 0.1332 -0.0000 -0.2652 0.1156 0.1761 0.0385 -0.0000
19 F :s 0.0547 -0.0000 0.0982 0.0104 -0.1275 -0.0901 -0.0000
20 F :s -0.3517 0.0000 -0.2186 -0.5191 1.3028 0.1011 0.0000
21 F :pz -0.0040 0.0000 -0.2122 0.0071 -0.1790 -0.1031 0.0000
22 F :pz -0.0719 -0.0000 0.1045 -0.0225 0.1180 0.0649 -0.0000
23 F :pz -0.0155 -0.0000 -0.4012 0.3449 0.0350 -0.5592 -0.0000
24 F :dxx 0.0040 -0.0001 0.0128 -0.0014 -0.0111 -0.0077 -0.0008
25 F :dyy 0.0040 0.0001 0.0128 -0.0014 -0.0111 -0.0077 0.0008
26 F :dzz 0.0045 0.0000 0.0101 0.0004 -0.0074 -0.0064 0.0000
27 F :dxx 0.0391 0.0078 0.0638 0.0177 -0.1059 -0.0818 0.0091
28 F :dyy 0.0391 -0.0078 0.0638 0.0177 -0.1059 -0.0818 -0.0091
29 F :dzz 0.0500 -0.0000 0.0837 -0.0019 -0.0986 -0.0517 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 0.0000
2 Li :px 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000
3 Li :px 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 -0.0000
4 Li :dxz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 0.0000
5 Li :dxz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 -0.0000
6 Li :fxxx 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041
7 Li :fxyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124
8 Li :fxzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000
9 F :px -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 -0.0000
10 F :px -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 0.0000
11 F :px -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 -0.0000
13 F :dxz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 -0.0000
14 F :fxxx 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000
15 F :fxyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001
16 F :fxzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :px 1.0519 -7.5987 -5.5013 -6.3621
2 Li :px 0.7786 3.3060 3.2102 3.3064
3 Li :px -0.7772 3.1125 2.0346 2.4506
4 Li :dxz -1.6801 -1.6582 -1.7407 -1.3804
5 Li :dxz 0.4410 0.3587 -0.2810 0.1913
6 Li :fxxx -0.2429 0.3706 0.0038 0.1356
7 Li :fxyy -0.2429 0.3706 0.0038 0.1356
8 Li :fxzz -0.9088 -0.4013 -0.8777 -0.3207
9 F :px 0.2306 0.3447 -0.1109 -0.3342
10 F :px 0.0038 0.1467 -1.6836 0.1237
11 F :px 1.3354 1.4227 4.1490 2.0716
12 F :dxz 0.0039 0.0196 0.0126 0.0021
13 F :dxz -0.0585 -0.0147 0.0736 -1.1621
14 F :fxxx -0.0024 -0.0116 0.1087 -0.0187
15 F :fxyy -0.0024 -0.0116 0.1087 -0.0187
16 F :fxzz -0.0011 -0.0110 0.1086 -0.0122
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 -0.0000
2 Li :py 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000
3 Li :py 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 0.0000
4 Li :dyz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 -0.0000
5 Li :dyz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 0.0000
6 Li :fxxy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124
7 Li :fyyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041
8 Li :fyzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000
9 F :py -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 0.0000
10 F :py -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 -0.0000
11 F :py -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 0.0000
13 F :dyz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 0.0000
14 F :fxxy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001
15 F :fyyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000
16 F :fyzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :py 1.0519 -7.5987 -5.5013 -6.3621
2 Li :py 0.7786 3.3060 3.2102 3.3064
3 Li :py -0.7772 3.1125 2.0346 2.4506
4 Li :dyz -1.6801 -1.6582 -1.7407 -1.3804
5 Li :dyz 0.4410 0.3587 -0.2810 0.1913
6 Li :fxxy -0.2429 0.3706 0.0038 0.1356
7 Li :fyyy -0.2429 0.3706 0.0038 0.1356
8 Li :fyzz -0.9088 -0.4013 -0.8777 -0.3207
9 F :py 0.2306 0.3447 -0.1109 -0.3342
10 F :py 0.0038 0.1467 -1.6836 0.1237
11 F :py 1.3354 1.4227 4.1490 2.0716
12 F :dyz 0.0039 0.0196 0.0126 0.0021
13 F :dyz -0.0585 -0.0147 0.0736 -1.1621
14 F :fxxy -0.0024 -0.0116 0.1087 -0.0187
15 F :fyyy -0.0024 -0.0116 0.1087 -0.0187
16 F :fyzz -0.0011 -0.0110 0.1086 -0.0122
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2575 -1.2093 0.8014 -0.3267 0.0653 0.1211
2 Li :dxy 1.1724 0.7686 -0.4645 0.1217 -0.0406 -0.0432
3 Li :fxyz -0.0404 0.5602 0.8323 -0.3088 0.0165 0.1175
4 F :dxy -0.0003 0.0016 0.0167 -0.0076 -0.0291 1.1719
5 F :dxy 0.0156 -0.0182 -0.0073 1.0782 0.0046 -0.6459
6 F :fxyz -0.0012 0.0014 0.0006 -0.0045 1.0007 0.0313
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:02 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.1409180848597344
Iter. 1: Coupled cluster CC2 energy : -107.1407859201184465
Iter. 2: Coupled cluster CC2 energy : -107.1436039304284833
Iter. 3: Coupled cluster CC2 energy : -107.1444373050755985
Iter. 4: Coupled cluster CC2 energy : -107.1443159157847873
Iter. 5: Coupled cluster CC2 energy : -107.1443041087631940
Iter. 6: Coupled cluster CC2 energy : -107.1443272476970208
Iter. 7: Coupled cluster CC2 energy : -107.1443292538681789
Iter. 8: Coupled cluster CC2 energy : -107.1443271937364869
Iter. 9: Coupled cluster CC2 energy : -107.1443273742051758
Iter. 10: Coupled cluster CC2 energy : -107.1443274040557867
Iter. 11: Coupled cluster CC2 energy : -107.1443274195121944
Iter. 12: Coupled cluster CC2 energy : -107.1443274230316405
CC2 energy converged to within 0.10D-07 is -107.144327423032
Final 2-norm of the CC vector function: 2.14229651D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total MP2 energy: -107.1409180849
Total CC2 energy: -107.1443274230
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2368731275 6.4456456823
2 0.3185588952 8.6684284912
3 0.3529837252 9.6051757659
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.907454295498368
@@ 1 2 -106.825768527816876
@@ 1 3 -106.791343697846358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7947 %
Double Excitation Contribution : 7.2053 %
||T1||/||T2|| : 3.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.832660 |
| 1 1 | 2 4 | 86 | | -0.293820 |
| 1 1 | 3 4 | 87 | | 0.314119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068419 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060470 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.056410 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.063652 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060470 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.056410 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.063652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192660
Printed all double excitations greater than 0.053686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7669 %
Double Excitation Contribution : 7.2331 %
||T1||/||T2|| : 3.5812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.235114 |
| 1 1 | 2 4 | 86 | | 0.842601 |
| 1 1 | 3 4 | 87 | | 0.293001 |
| 1 1 | 4 4 | 88 | | -0.200357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.080174 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056868 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.062766 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.057169 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056868 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.062766 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.057169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192631
Printed all double excitations greater than 0.053789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4624 %
Double Excitation Contribution : 6.5376 %
||T1||/||T2|| : 3.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.609124 |
| 2 2 | 2 1 | 114 | | -0.287256 |
| 3 3 | 1 1 | 128 | | -0.609124 |
| 3 3 | 2 1 | 129 | | 0.287256 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.060678 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051679 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.060678 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.051679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193352
Printed all double excitations greater than 0.051137
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359765401 6.4212482974
2 0.3158842644 8.5956480833
3 0.3462607556 9.4222344569
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.908350882923145
@@ 1 2 -106.828443158674943
@@ 1 3 -106.798066667452574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1909 %
Double Excitation Contribution (+/-): 1.0067 % / 1.8025 %
||T1||/||T2|| : 5.8820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.845929 |
| 1 1 | 2 4 | 86 | | -0.311564 |
| 1 1 | 3 4 | 87 | | 0.318020 |
| 1 1 | 4 4 | 88 | | 0.203501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1656 %
Double Excitation Contribution (+/-): 1.0350 % / 1.7994 %
||T1||/||T2|| : 5.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.251620 |
| 1 1 | 2 4 | 86 | | 0.845994 |
| 1 1 | 3 4 | 87 | | 0.308236 |
| 1 1 | 4 4 | 88 | | -0.207713 |
| 1 1 | 6 4 | 90 | | 0.212565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.035085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7864 %
Double Excitation Contribution (+/-): 0.8658 % / 1.3477 %
||T1||/||T2|| : 6.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.591994 |
| 2 2 | 2 1 | 114 | | -0.326818 |
| 3 3 | 1 1 | 128 | | 0.591994 |
| 3 3 | 2 1 | 129 | | -0.326818 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006234 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.007330 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007503 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.006454 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009059 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (+) 6399 | -0.005996 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.006474 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007078 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.009591 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.019672 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.021005 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008631 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008771 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.009775 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.009992 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.012106 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.012550 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006416 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006528 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.008520 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.009091 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008971 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009956 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008754 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.009004 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (+) 6428 | 0.006347 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | -0.006774 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006234 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.007330 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007503 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.006454 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009059 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (+) 8199 | -0.005996 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.006474 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007078 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.009591 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.019672 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.021005 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008631 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008771 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.009775 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.009992 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.012106 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.012550 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006416 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006528 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.008520 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.009091 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008971 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009956 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008754 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.009004 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (+) 8228 | 0.006347 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | -0.006774 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.017013 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022257 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.022361 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010993 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016044 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017899 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008209 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010398 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009112 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008908 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022087 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023433 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014719 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019855 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.019305 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019012 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.019275 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.009073 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009906 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.012260 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013897 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014037 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015692 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023433 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014719 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.017848 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009619 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007079 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011163 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008905 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006282 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007870 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006130 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007708 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019855 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019305 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009619 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007079 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019012 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019275 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011163 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008905 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009073 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009906 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.012260 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013897 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006282 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007870 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014037 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015692 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006130 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007708 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.017013 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.022257 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.022361 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010993 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016044 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.017899 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008209 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010398 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009112 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.008908 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006087 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006686 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006686 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006087 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006686 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.005951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827486111 7.6939810904
2 0.3088821829 8.4051117546
3 0.3640381239 9.9059812563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.861578811972578
@@ 2 2 -106.835445240127711
@@ 2 3 -106.780289299138289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1575 %
Double Excitation Contribution : 6.8425 %
||T1||/||T2|| : 3.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.833581 |
| 1 2 | 2 1 | 62 | | -0.304947 |
| 1 2 | 3 1 | 63 | | 0.302646 |
| 1 2 | 4 1 | 64 | | 0.200133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.056335 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.058707 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.054266 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.060675 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070927 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.062870 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.071391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193036
Printed all double excitations greater than 0.052316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7555 %
Double Excitation Contribution : 7.2445 %
||T1||/||T2|| : 3.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.862494 |
| 2 1 | 2 4 | 47 | | -0.396873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064046 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.063962 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063251 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061866 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.062806 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062447 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.074869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2586 %
Double Excitation Contribution : 6.7414 %
||T1||/||T2|| : 3.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.251008 |
| 1 2 | 2 1 | 62 | | 0.837133 |
| 1 2 | 3 1 | 63 | | 0.298580 |
| 1 2 | 4 1 | 64 | | -0.205074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.063672 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063036 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.071614 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.061947 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054496 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.060403 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.053201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051928
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2813868307 7.6569251631
2 0.3077617420 8.3746230077
3 0.3619787551 9.8499429818
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.862940592284986
@@ 2 2 -106.836565680994511
@@ 2 3 -106.782348667896557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6123 %
Double Excitation Contribution (+/-): 0.7449 % / 1.6428 %
||T1||/||T2|| : 6.3938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.842978 |
| 1 2 | 2 1 | 62 | | -0.326325 |
| 1 2 | 3 1 | 63 | | 0.303870 |
| 1 2 | 4 1 | 64 | | 0.221898 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.031644 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.031253 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.033733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.030904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1812 %
Double Excitation Contribution (+/-): 0.9831 % / 1.8356 %
||T1||/||T2|| : 5.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.874599 |
| 2 1 | 2 4 | 47 | | -0.416966 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.037886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5120 %
Double Excitation Contribution (+/-): 0.7906 % / 1.6974 %
||T1||/||T2|| : 6.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.284244 |
| 1 2 | 2 1 | 62 | | 0.837478 |
| 1 2 | 3 1 | 63 | | 0.303425 |
| 1 2 | 4 1 | 64 | | -0.227052 |
| 1 2 | 6 1 | 66 | | 0.202195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.032907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031547
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827486111 7.6939810904
2 0.3088821829 8.4051117546
3 0.3640381239 9.9059812563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.861578811972549
@@ 3 2 -106.835445240127711
@@ 3 3 -106.780289299138261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1575 %
Double Excitation Contribution : 6.8425 %
||T1||/||T2|| : 3.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.833581 |
| 1 3 | 2 1 | 68 | | -0.304947 |
| 1 3 | 3 1 | 69 | | 0.302646 |
| 1 3 | 4 1 | 70 | | 0.200133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070927 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.062870 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.071391 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.056335 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.058707 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.054266 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.060675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193036
Printed all double excitations greater than 0.052316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7555 %
Double Excitation Contribution : 7.2445 %
||T1||/||T2|| : 3.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.862494 |
| 3 1 | 2 4 | 47 | | -0.396873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061866 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.062806 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062447 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064046 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.063962 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063251 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.074869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2586 %
Double Excitation Contribution : 6.7414 %
||T1||/||T2|| : 3.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.251008 |
| 1 3 | 2 1 | 68 | | 0.837133 |
| 1 3 | 3 1 | 69 | | 0.298580 |
| 1 3 | 4 1 | 70 | | -0.205074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.063672 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054496 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.060403 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.053201 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063036 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.071614 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.061947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051928
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2813868307 7.6569251631
2 0.3077617420 8.3746230077
3 0.3619787551 9.8499429818
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.862940592284971
@@ 3 2 -106.836565680994525
@@ 3 3 -106.782348667896557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6123 %
Double Excitation Contribution (+/-): 0.7449 % / 1.6428 %
||T1||/||T2|| : 6.3938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.842978 |
| 1 3 | 2 1 | 68 | | -0.326325 |
| 1 3 | 3 1 | 69 | | 0.303870 |
| 1 3 | 4 1 | 70 | | 0.221898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.031644 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.031253 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.033733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.030904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1812 %
Double Excitation Contribution (+/-): 0.9831 % / 1.8356 %
||T1||/||T2|| : 5.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.874599 |
| 3 1 | 2 4 | 47 | | -0.416966 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.037886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5120 %
Double Excitation Contribution (+/-): 0.7906 % / 1.6974 %
||T1||/||T2|| : 6.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.284244 |
| 1 3 | 2 1 | 68 | | 0.837478 |
| 1 3 | 3 1 | 69 | | 0.303425 |
| 1 3 | 4 1 | 70 | | -0.227052 |
| 1 3 | 6 1 | 72 | | 0.202195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.032907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031547
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3529836853 9.6051746792
2 0.3542326949 9.6391619609
3 0.4323947631 11.7660600281
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.791343737779783
@@ 4 2 -106.790094728123094
@@ 4 3 -106.711932659966763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1907 %
Double Excitation Contribution : 6.8093 %
||T1||/||T2|| : 3.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.608238 |
| 2 3 | 2 1 | 41 | | -0.286831 |
| 3 2 | 1 1 | 25 | | 0.608237 |
| 3 2 | 2 1 | 26 | | -0.286831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012549 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012549 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013754 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013440 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013440 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013754 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010902 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013028 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015665 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018780 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013389 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.030751 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.049121 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.049099 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048017 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022119 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032282 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.036253 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016054 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.013658 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.020561 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.016485 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.020454 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013002 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.012586 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.011445 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.018184 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.044059 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020990 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.026073 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.018935 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.020630 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018606 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.014006 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022118 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.032282 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.036253 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013658 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.020561 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.016484 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.020453 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013002 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012586 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.011446 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018184 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027668 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043662 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.043530 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042052 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020535 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028107 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031880 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011808 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010902 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013028 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027667 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043663 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.043530 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042052 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014731 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022195 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.018815 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022312 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.014803 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.014583 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.044059 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020990 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.026073 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.018935 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020630 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018606 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.014005 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014731 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.022195 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018815 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022313 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.014803 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.014583 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015665 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018780 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013389 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020535 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.028107 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031881 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.030750 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.049122 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049100 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048016 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.016054 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.011807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.010438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3848 %
Double Excitation Contribution : 6.6152 %
||T1||/||T2|| : 3.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.610464 |
| 2 3 | 2 1 | 41 | | 0.283978 |
| 3 2 | 1 1 | 25 | | 0.610506 |
| 3 2 | 2 1 | 26 | | -0.283998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012603 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012602 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013812 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013812 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.013812 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013812 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010944 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013084 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015729 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018857 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013442 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.027286 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047864 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.048932 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047930 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022196 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032374 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.036386 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.015867 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012830 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.019389 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.016205 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019986 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013239 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.012655 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.011508 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.018281 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.044273 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.021082 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.026180 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.019017 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.020717 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.018681 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.014059 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.022194 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032371 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.036384 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.012828 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.019388 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.016204 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019985 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.013238 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.012654 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.011509 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018283 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027286 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043435 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.043595 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042252 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020687 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.028407 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.032147 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011686 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010944 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013083 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.027283 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.043432 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.043592 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042250 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.019388 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.017891 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021561 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.014576 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.014374 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.044276 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.021084 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.026182 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.019019 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020718 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018682 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.014059 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019389 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.017891 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021562 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.014577 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.014376 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015727 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.018856 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.013442 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.020685 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.028404 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.032145 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.027283 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.047860 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.048929 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.047927 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.015866 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.010288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1266 %
Double Excitation Contribution : 6.8734 %
||T1||/||T2|| : 3.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.290773 |
| 2 3 | 2 1 | 41 | | 0.596142 |
| 3 2 | 1 1 | 25 | | 0.290760 |
| 3 2 | 2 1 | 26 | | 0.596119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012213 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012213 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013509 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.012951 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.012951 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013508 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.016837 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023325 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.027400 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.023374 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012196 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.016029 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.019371 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017981 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.013134 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011081 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.016170 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.039822 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.020180 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.022156 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044713 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.038733 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.043191 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.018186 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.027967 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.029628 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.011800 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011909 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011320 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011878 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.010836 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025176 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.010854 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.013021 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011162 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011150 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012197 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.016031 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.019372 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012349 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.015015 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.018284 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.014319 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.022153 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044717 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.038738 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.043196 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.018187 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.027968 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.029629 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.010837 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.014997 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.019908 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.024423 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.019811 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.011266 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013946 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.017245 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.025570 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.016325 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.019208 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.018284 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.014319 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.014995 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.019911 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.024425 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.019811 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017982 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.013134 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.025039 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.049454 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.044306 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.048154 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019820 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.031877 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.033850 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025174 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.010855 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.013020 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011161 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011149 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012349 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.015015 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.025042 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.049451 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.044300 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.048149 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019819 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.031876 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.033849 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.011267 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013947 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.017246 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016836 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023328 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.027402 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.023373 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.011078 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.016169 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.039827 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.020182 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.025571 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.016325 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.019209 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011320 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011878 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.011800 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193004
Printed all double excitations greater than 0.010487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508661477 9.5475535519
2 0.3539252416 9.6307957307
3 0.4302998445 11.7090543946
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.793461275309269
@@ 4 2 -106.790402181433365
@@ 4 3 -106.714027578515996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6454 %
Double Excitation Contribution (+/-): 0.7099 % / 1.6446 %
||T1||/||T2|| : 6.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.611815 |
| 2 3 | 2 1 | 41 | | -0.307010 |
| 3 2 | 1 1 | 25 | | 0.611890 |
| 3 2 | 2 1 | 26 | | -0.307049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006305 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006305 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006746 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006909 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006908 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006745 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006534 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007571 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007857 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.006697 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009420 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006220 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006720 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013329 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023618 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024302 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023922 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011107 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016267 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018236 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007881 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008553 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008987 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006520 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008330 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008301 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010388 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007160 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007057 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006819 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006797 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008251 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009098 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.020350 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.022056 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010036 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010520 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012532 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.013074 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008857 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.009481 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009333 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010340 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009093 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009335 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006578 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007029 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011105 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016264 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018234 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014753 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008985 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008329 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010386 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007056 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006797 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008252 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009100 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011783 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014755 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020882 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019067 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021509 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018835 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020932 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009943 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010314 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013441 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014168 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015229 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016036 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006271 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006533 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011780 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020881 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021507 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020929 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009873 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009580 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011388 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008018 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007870 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.020352 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.022059 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010038 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010522 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012534 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013077 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008858 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009482 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009334 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010341 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009094 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009335 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.006578 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007029 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009875 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009581 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011390 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008019 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007871 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007570 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007857 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.006696 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009420 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006220 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006719 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010312 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014166 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016034 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013325 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023616 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024300 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023918 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007880 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008551 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006270 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019065 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006519 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009941 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.013438 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007159 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018832 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008300 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015227 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.006138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5247 %
Double Excitation Contribution (+/-): 0.7414 % / 1.7339 %
||T1||/||T2|| : 6.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.623071 |
| 2 3 | 2 1 | 41 | | -0.291726 |
| 3 2 | 1 1 | 25 | | -0.622801 |
| 3 2 | 2 1 | 26 | | 0.291603 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006428 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006431 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006883 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006883 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006886 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006886 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006672 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007726 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008021 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.006834 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009616 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006343 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006855 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015491 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024946 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.025083 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024603 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011360 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016625 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018633 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007496 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008146 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009121 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006517 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007998 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008440 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010123 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007113 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006566 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006596 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006363 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008459 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009326 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.020835 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.022582 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010267 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010756 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012800 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.013358 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.009062 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.009702 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009543 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010569 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009285 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009531 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006709 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007173 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011366 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016633 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018641 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015580 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009124 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008002 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010127 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006569 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006366 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008453 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.009320 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012330 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015574 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021604 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019924 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022093 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019577 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021384 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010356 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010506 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.013838 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014370 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.015622 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016314 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006675 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012338 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021612 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022100 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021394 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007120 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010779 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009509 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011199 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007712 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007517 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020827 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022574 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010261 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010751 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012794 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013351 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.009058 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.009697 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009539 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010564 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009281 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009527 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.006707 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007170 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007119 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010775 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009505 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011195 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007709 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007514 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007729 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008024 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.006836 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009619 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006345 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006858 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010512 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014378 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016321 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015500 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024955 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025091 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024614 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007499 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008149 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019931 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006520 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010362 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.013845 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007115 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019587 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008444 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015629 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.006293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5021 %
Double Excitation Contribution (+/-): 0.7807 % / 1.7172 %
||T1||/||T2|| : 6.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.316500 |
| 2 3 | 2 1 | 41 | | 0.596944 |
| 3 2 | 1 1 | 25 | | 0.316511 |
| 3 2 | 2 1 | 26 | | 0.596960 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006464 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006746 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006746 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006463 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008074 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014765 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014819 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.013231 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006599 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008685 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010476 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.006373 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008964 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.006549 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007392 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008093 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.018299 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.019824 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009415 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010033 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012616 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018723 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018262 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.019354 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.015593 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020513 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.009097 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009135 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.013581 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.014051 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014148 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014818 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012614 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013634 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006782 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007115 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006599 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008684 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010476 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.007272 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007479 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008857 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009121 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (+) 14616 | 0.006714 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | -0.007129 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.021909 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012615 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018723 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.019354 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020512 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009135 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.014050 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014817 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007084 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.021911 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012933 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012086 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.013201 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011900 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011315 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006593 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007553 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008474 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009322 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.012167 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.012718 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.007576 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.008148 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008605 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009578 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008857 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009121 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (+) 12486 | 0.006713 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | -0.007129 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007083 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012932 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013201 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011316 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.006373 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008964 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.006550 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014063 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021102 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.022138 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022995 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009951 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016004 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.016936 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012614 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013634 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006782 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007116 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.007272 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007479 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014064 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021102 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.022138 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022996 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009952 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016004 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.016936 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007553 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009321 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008074 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014764 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.014819 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.013232 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007392 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008092 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.018300 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.019824 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009414 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010032 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.012166 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.012718 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.007576 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.008147 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008605 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009578 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012086 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018262 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.009096 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006593 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.013581 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011900 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.015592 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008473 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.006322
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.1443274230316405
Iter. 1: Coupled cluster CCSD energy : -107.1381544742527865
Iter. 2: Coupled cluster CCSD energy : -107.1411554105389285
Iter. 3: Coupled cluster CCSD energy : -107.1425240994962991
Iter. 4: Coupled cluster CCSD energy : -107.1424320171434061
Iter. 5: Coupled cluster CCSD energy : -107.1424035688901029
Iter. 6: Coupled cluster CCSD energy : -107.1423961294204332
Iter. 7: Coupled cluster CCSD energy : -107.1423893656757258
Iter. 8: Coupled cluster CCSD energy : -107.1423876657488705
Iter. 9: Coupled cluster CCSD energy : -107.1423889208156481
Iter. 10: Coupled cluster CCSD energy : -107.1423889917845287
Iter. 11: Coupled cluster CCSD energy : -107.1423891513906170
Iter. 12: Coupled cluster CCSD energy : -107.1423892033809295
Iter. 13: Coupled cluster CCSD energy : -107.1423891667889734
Iter. 14: Coupled cluster CCSD energy : -107.1423891382465143
Iter. 15: Coupled cluster CCSD energy : -107.1423891377483386
CCSD energy converged to within 0.10D-07 is -107.142389137748
Final 2-norm of the CC vector function: 1.13939844D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1443274230
Total CCSD energy: -107.1423891377
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739865832 7.4555541836
2 0.3578288829 9.7370192150
3 0.3794593699 10.3256147051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.868402554555843
@@ 1 2 -106.784560254813158
@@ 1 3 -106.762929767898243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4906 %
Double Excitation Contribution : 4.5094 %
||T1||/||T2|| : 4.6017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.817718 |
| 1 1 | 2 4 | 86 | | -0.327288 |
| 1 1 | 3 4 | 87 | | 0.326642 |
| 1 1 | 4 4 | 88 | | 0.227230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.045618 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.044174 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.044174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5987 %
Double Excitation Contribution : 4.4013 %
||T1||/||T2|| : 4.6605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.265044 |
| 1 1 | 2 4 | 86 | | 0.811564 |
| 1 1 | 3 4 | 87 | | 0.343776 |
| 1 1 | 4 4 | 88 | | -0.215462 |
| 1 1 | 6 4 | 90 | | 0.216207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.053892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6414 %
Double Excitation Contribution : 4.3586 %
||T1||/||T2|| : 4.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.584209 |
| 2 2 | 2 1 | 114 | | -0.335887 |
| 3 3 | 1 1 | 128 | | -0.584209 |
| 3 3 | 2 1 | 129 | | 0.335887 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.041789 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.041789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041754
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713740751 7.3844642212
2 0.3528855301 9.6025037412
3 0.3687144523 10.0332306240
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.871015062682446
@@ 1 2 -106.789503607667839
@@ 1 3 -106.773674685494925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4009 %
Double Excitation Contribution (+/-): 0.4727 % / 1.1264 %
||T1||/||T2|| : 7.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.820101 |
| 1 1 | 2 4 | 86 | | -0.347066 |
| 1 1 | 3 4 | 87 | | 0.328667 |
| 1 1 | 4 4 | 88 | | 0.239788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005603 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005529 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.009982 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005465 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.007887 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006003 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006662 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006430 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.007702 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010238 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010048 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009355 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007282 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.005933 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022033 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.012074 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.019394 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.012980 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012624 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.014390 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.011933 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.006993 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.008707 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.005319 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.007876 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.005935 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.005332 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.005933 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.008097 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008167 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.006299 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.005689 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006211 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005323 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009017 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007751 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.009775 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.014726 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018538 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.015605 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.018899 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.018088 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.022432 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009210 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012093 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.014998 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.018393 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.014791 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.018214 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005514 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006395 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005300 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007609 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.006426 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.008196 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.006753 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.009113 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005415 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.005903 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007489 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.006360 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.007891 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.005907 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007879 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005360 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006744 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.008030 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.010186 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007005 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.008397 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.005097 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006625 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.005183 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.005482 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006534 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005585 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005191 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009017 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007751 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.009775 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.014726 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018538 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.015605 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.018899 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.018088 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.022432 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009210 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012093 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.014998 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.018393 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.014791 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.018214 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005514 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006395 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005300 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007609 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.006426 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.008196 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.006753 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.009113 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005415 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.005903 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007489 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.006360 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.007891 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.005907 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007879 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005360 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006744 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.008030 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.010186 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007005 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.008397 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.005097 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006625 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.005183 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.005482 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006534 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005585 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4619 %
Double Excitation Contribution (+/-): 0.4736 % / 1.0645 %
||T1||/||T2|| : 8.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.276077 |
| 1 1 | 2 4 | 86 | | 0.795023 |
| 1 1 | 3 4 | 87 | | 0.363717 |
| 1 1 | 4 4 | 88 | | -0.213591 |
| 1 1 | 6 4 | 90 | | 0.267477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005370 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009571 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008071 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.005893 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.006262 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.006094 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.007512 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.009501 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.009888 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008154 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006877 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006366 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.008657 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.006805 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.004975 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.021195 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.011103 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.006015 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.017989 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.015863 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.012969 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.012927 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010126 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | 0.006751 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.009888 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.005062 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008507 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.006384 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.005912 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.006218 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.005118 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.005983 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.006220 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.008819 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005513 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006619 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.006121 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.006264 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006696 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.007805 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.005325 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006258 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.005140 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.006098 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007990 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008694 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.014137 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016086 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.016143 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.019529 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.015525 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.018814 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.010326 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013065 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.012256 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.015581 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.015864 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.018987 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | 0.005381 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | 0.006172 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006600 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007862 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.007767 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.008517 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007812 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.009327 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005368 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006273 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.007584 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007039 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.008370 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.005086 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005608 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006114 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | 0.005673 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.006832 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.008819 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005513 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006619 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.006121 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.006264 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006696 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.007805 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.005325 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006258 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.005140 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.006098 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007990 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008694 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.014137 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016086 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.016143 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.019529 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.015525 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.018814 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.010326 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013065 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.012256 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.015581 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.015864 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.018987 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | 0.005381 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | 0.006172 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006600 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007862 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.007767 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.008517 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007812 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.009327 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005368 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006273 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.007584 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007039 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.008370 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.005086 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005608 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006114 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | 0.005673 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.006832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.004961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7141 %
Double Excitation Contribution (+/-): 0.4503 % / 0.8355 %
||T1||/||T2|| : 8.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.547062 |
| 2 2 | 2 1 | 114 | | -0.373443 |
| 3 3 | 1 1 | 128 | | 0.547062 |
| 3 3 | 2 1 | 129 | | -0.373443 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.004874 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.005022 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005855 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007266 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.004648 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.005085 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.005500 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.004672 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.010772 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.012558 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006573 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.007679 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.005651 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.006001 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007878 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008766 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005652 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005986 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.005647 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006861 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.005866 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007135 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.005700 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.006345 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | -0.004967 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.004874 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.005022 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005855 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007266 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.004648 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.005085 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.005500 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.004672 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.010772 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.012558 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006573 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007679 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.005651 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.006001 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007878 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008766 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005652 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005986 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.005647 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006861 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.005866 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007135 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.005700 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.006345 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | -0.004967 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009456 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014203 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.015903 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009090 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.013998 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015539 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.006907 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009030 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005579 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009688 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009743 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.011352 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014089 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007558 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.012410 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.011338 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012873 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012379 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006367 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007222 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009027 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.010569 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.009997 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.011902 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014089 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007558 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014391 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009140 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.005444 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011049 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007069 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006899 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007387 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006155 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007289 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.012410 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.011338 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009140 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.005444 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.005869 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.012873 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012379 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011049 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007069 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006550 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006367 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007222 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009027 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.010569 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006899 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007387 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.009997 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.011902 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006155 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007289 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009456 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.014203 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.015903 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009090 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013998 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.015539 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.006907 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009030 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005579 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009688 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009743 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006074 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006716 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004649 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006716 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004649 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006074 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006716 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004649 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006716 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.004536
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3099054021 8.4329549657
2 0.3457045713 9.4070999129
3 0.3928195795 10.6891645028
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.832483735632550
@@ 2 2 -106.796684566444412
@@ 2 3 -106.749569558256042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4147 %
Double Excitation Contribution : 4.5853 %
||T1||/||T2|| : 4.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.822460 |
| 1 2 | 2 1 | 62 | | -0.332184 |
| 1 2 | 3 1 | 63 | | 0.313913 |
| 1 2 | 4 1 | 64 | | 0.227992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.044246 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047477 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.047807 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.056971 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.045572 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.046322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5827 %
Double Excitation Contribution : 4.4173 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.822140 |
| 2 1 | 2 4 | 47 | | -0.478000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.042924 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.047201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6293 %
Double Excitation Contribution : 4.3707 %
||T1||/||T2|| : 4.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.271297 |
| 1 2 | 2 1 | 62 | | 0.812670 |
| 1 2 | 3 1 | 63 | | 0.345227 |
| 1 2 | 4 1 | 64 | | -0.216966 |
| 1 2 | 6 1 | 66 | | 0.218086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.042316 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.050819 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.049673 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.048423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060897388 8.3291254862
2 0.3434623059 9.3460847663
3 0.3898496838 10.6083495294
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.836299398911578
@@ 2 2 -106.798926831891038
@@ 2 3 -106.752539453969462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5347 %
Double Excitation Contribution (+/-): 0.3618 % / 1.1035 %
||T1||/||T2|| : 8.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.818532 |
| 1 2 | 2 1 | 62 | | -0.356259 |
| 1 2 | 3 1 | 63 | | 0.312618 |
| 1 2 | 4 1 | 64 | | 0.257012 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.026861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.4387 % / 1.0901 %
||T1||/||T2|| : 8.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.820636 |
| 2 1 | 2 4 | 47 | | -0.498427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008070 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006528 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009081 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005487 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005489 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006673 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005634 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008046 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014621 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.012836 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.013765 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.011051 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006884 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.008641 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.010442 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017342 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.015482 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.019605 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.016365 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020924 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.010356 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012946 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.013986 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.017179 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.015620 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.018633 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005551 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006250 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.008349 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009679 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.015226 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017783 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.016718 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.019601 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.017463 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020895 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.010135 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012769 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013874 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.017096 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.015485 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.018582 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005446 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006248 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006182 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005786 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005683 |
| 2 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005545 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.013210 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.007168 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.011635 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007313 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007223 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.008612 |
| 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.007075 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009080 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005711 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.010052 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009787 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.009998 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | -0.005236 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.008773 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | 0.006023 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.007117 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.007917 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.023533 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010112 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.006861 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.010694 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.008832 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.013585 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005702 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007087 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.009198 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.011098 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.008538 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.010191 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.005796 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009320 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011078 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.009112 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.011007 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.011323 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.013498 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005313 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006949 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.009075 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.010951 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.008351 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.010222 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.011621 |
| 4 1 3 1 | 3 13 1 3 | 91 69 | (-) 6483 | -0.005660 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.019053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.004946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5521 %
Double Excitation Contribution (+/-): 0.3634 % / 1.0845 %
||T1||/||T2|| : 8.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.313831 |
| 1 2 | 2 1 | 62 | | 0.796579 |
| 1 2 | 3 1 | 63 | | 0.351581 |
| 1 2 | 4 1 | 64 | | -0.238857 |
| 1 2 | 6 1 | 66 | | 0.242192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.024205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024065
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3099054021 8.4329549657
2 0.3457045713 9.4070999129
3 0.3928195795 10.6891645028
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.832483735632565
@@ 3 2 -106.796684566444412
@@ 3 3 -106.749569558256042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4147 %
Double Excitation Contribution : 4.5853 %
||T1||/||T2|| : 4.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.822460 |
| 1 3 | 2 1 | 68 | | -0.332184 |
| 1 3 | 3 1 | 69 | | 0.313913 |
| 1 3 | 4 1 | 70 | | 0.227992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047477 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.047807 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.056971 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.045572 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.046322 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.044246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5827 %
Double Excitation Contribution : 4.4173 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.822140 |
| 3 1 | 2 4 | 47 | | -0.478000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.042924 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.047201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6293 %
Double Excitation Contribution : 4.3707 %
||T1||/||T2|| : 4.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.271297 |
| 1 3 | 2 1 | 68 | | 0.812670 |
| 1 3 | 3 1 | 69 | | 0.345227 |
| 1 3 | 4 1 | 70 | | -0.216966 |
| 1 3 | 6 1 | 72 | | 0.218086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.042316 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.050819 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.049673 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.048423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060897388 8.3291254862
2 0.3434623059 9.3460847663
3 0.3898496838 10.6083495294
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.836299398911592
@@ 3 2 -106.798926831891038
@@ 3 3 -106.752539453969476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5347 %
Double Excitation Contribution (+/-): 0.3618 % / 1.1035 %
||T1||/||T2|| : 8.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.818532 |
| 1 3 | 2 1 | 68 | | -0.356259 |
| 1 3 | 3 1 | 69 | | 0.312618 |
| 1 3 | 4 1 | 70 | | 0.257012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.026861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.4387 % / 1.0901 %
||T1||/||T2|| : 8.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.820636 |
| 3 1 | 2 4 | 47 | | -0.498427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008070 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006528 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009080 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005489 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005487 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006673 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005634 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008046 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014621 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.012836 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.013765 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.011051 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006884 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009679 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017783 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.019601 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020895 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012769 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.017096 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.018582 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006248 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.008641 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.010442 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017342 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.015482 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.019605 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.016365 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020924 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.010356 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012946 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013986 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.017179 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.015620 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.018633 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005551 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006250 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006182 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005786 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005683 |
| 3 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005545 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.013210 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.007168 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.011635 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007313 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007223 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.008612 |
| 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.007075 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005711 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.010052 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.005796 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011078 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009081 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009787 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.009998 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | -0.005236 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.008773 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | 0.006023 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.007117 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.007917 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.023533 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.011621 |
| 1 1 3 1 | 25 13 1 3 | 91 69 | (-) 6483 | -0.005660 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.019053 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.011007 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.013498 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006949 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.010951 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.010222 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010112 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.006861 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.010694 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.008832 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.013585 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005702 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007087 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.009198 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.011098 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.008538 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.010191 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009320 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.009112 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.011323 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.008349 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.015226 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.016718 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.017463 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005313 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.009075 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.008351 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.010135 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.013874 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.015485 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.004946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5521 %
Double Excitation Contribution (+/-): 0.3634 % / 1.0845 %
||T1||/||T2|| : 8.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.313831 |
| 1 3 | 2 1 | 68 | | 0.796579 |
| 1 3 | 3 1 | 69 | | 0.351581 |
| 1 3 | 4 1 | 70 | | -0.238857 |
| 1 3 | 6 1 | 72 | | 0.242192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.024205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794583754 10.3255876455
2 0.3808773258 10.3641992500
3 0.4617974555 12.5661479897
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.762930762319883
@@ 4 2 -106.761511811920698
@@ 4 3 -106.680591682213191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4844 %
Double Excitation Contribution : 4.5156 %
||T1||/||T2|| : 4.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583722 |
| 2 3 | 2 1 | 41 | | -0.335617 |
| 3 2 | 1 1 | 25 | | 0.583722 |
| 3 2 | 2 1 | 26 | | -0.335617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013030 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013030 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014338 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014211 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014211 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014338 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008881 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010645 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012874 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015706 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010954 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018365 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032374 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.034740 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.037810 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019607 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030324 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.033298 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008989 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.008594 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.013456 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011677 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017797 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.015807 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019617 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.014696 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013373 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.009304 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.026645 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.013171 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.018783 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014783 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015289 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.013571 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.010577 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019607 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030324 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.033298 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008989 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011677 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017797 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.015807 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019617 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.014696 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013373 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.009304 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015905 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026954 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.028472 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030234 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016118 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.023339 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.025840 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010934 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008881 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.010645 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015905 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026954 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.028472 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030234 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.008594 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012494 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020260 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.019329 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.023230 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010222 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018302 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.017615 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.026645 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.013171 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.018783 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014783 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015289 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013571 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.010577 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012494 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020260 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.019329 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.023230 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010222 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.018302 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017615 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012874 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015706 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010954 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016118 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.023339 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.025840 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018365 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032374 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.034740 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.037810 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.013456 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.008500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7003 %
Double Excitation Contribution : 4.2997 %
||T1||/||T2|| : 4.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.585783 |
| 2 3 | 2 1 | 41 | | 0.333747 |
| 3 2 | 1 1 | 25 | | 0.585783 |
| 3 2 | 2 1 | 26 | | -0.333747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013083 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013083 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014415 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014415 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.008392 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008392 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014415 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008392 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014415 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.008392 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008841 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010664 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012878 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015753 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010978 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.015713 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.030879 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.034256 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.037365 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019572 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030223 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.033275 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008974 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.008533 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.013417 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011205 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017082 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.015462 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019167 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.014694 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013433 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.009348 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.026762 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.013207 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.018853 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014836 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.015351 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013617 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.010619 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.019572 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.030223 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.033275 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | -0.008974 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.011205 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.017082 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.015462 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019167 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.014694 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.013433 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.009348 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015713 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026752 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.028402 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030208 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016165 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.023449 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.025989 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010895 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008841 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010664 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.015713 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.026752 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.028402 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.030208 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.008533 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.017082 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018009 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022095 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.009960 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.017858 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.017274 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.026762 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.013207 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.018853 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014836 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015351 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013617 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.010619 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.017082 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018009 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022095 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009960 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.017858 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.017274 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012878 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.015753 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.010978 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.016165 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.023449 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.025989 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.015713 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.030879 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.034256 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.037366 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.013417 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.008294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5518 %
Double Excitation Contribution : 4.4482 %
||T1||/||T2|| : 4.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.354823 |
| 2 3 | 2 1 | 41 | | 0.565986 |
| 3 2 | 1 1 | 25 | | 0.354822 |
| 3 2 | 2 1 | 26 | | 0.565984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012619 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012619 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008581 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.008703 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013975 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013746 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.008703 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013746 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008581 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013975 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.009935 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.011132 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017373 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.021741 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.021505 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012690 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017828 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.021431 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015044 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.010907 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.008470 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024389 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013037 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008534 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011536 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.029074 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.025968 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.031632 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014482 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.023923 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.023995 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.013047 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013470 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.010207 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012714 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.012405 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.017714 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.011412 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010789 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.010044 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012690 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017828 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.021431 |
| 4 1 1 1 | 4 23 3 4 | 16 107 | 14576 | -0.008556 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.010085 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.012542 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.013603 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.010978 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.011536 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.029074 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.025968 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.031632 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014482 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.023923 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.023995 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.009545 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013278 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.017864 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.016188 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010451 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013233 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.016839 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.018447 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.012512 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014286 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.013603 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.010978 |
| 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | 0.008958 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.009545 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013278 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.017864 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.016188 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015044 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.010907 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.014707 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033634 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.032372 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.038318 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.018019 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.030334 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.031263 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.017714 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.011412 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010789 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.010044 |
| 2 1 3 1 | 7 11 1 3 | 46 67 | 12446 | -0.008556 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.010085 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.012542 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014707 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033634 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.032372 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.038318 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.018019 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.030333 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.031263 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.009935 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010451 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013233 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.016839 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011132 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017373 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.021741 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.021505 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.008470 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.024389 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013037 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.018447 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.012512 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014286 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008534 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012714 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.012405 |
| 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | 0.008958 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.013047 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013470 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.010207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.008436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3755462301 10.2191327556
2 0.3803370165 10.3494966855
3 0.4592460223 12.4967199588
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.766842907657733
@@ 4 2 -106.762052121239819
@@ 4 3 -106.683143115482366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.3187 % / 1.0540 %
||T1||/||T2|| : 8.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.576305 |
| 2 3 | 2 1 | 41 | | -0.356910 |
| 3 2 | 1 1 | 25 | | 0.576305 |
| 3 2 | 2 1 | 26 | | -0.356910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006422 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006422 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006972 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007082 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007082 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006972 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005250 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005151 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006344 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007748 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005410 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007640 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015072 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016781 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018363 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009639 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014935 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016432 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006116 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007260 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007176 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.004715 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007517 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006200 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009605 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006230 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007653 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.005813 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007094 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011274 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013188 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005788 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006519 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008142 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009301 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005902 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007288 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006170 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007553 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005948 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006718 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.005240 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009639 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014935 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016432 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007283 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007176 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007517 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009605 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007653 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007094 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006096 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007283 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012202 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010658 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.013605 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011354 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014553 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006695 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007901 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009309 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011452 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010527 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012719 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005168 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005867 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005250 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006096 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012202 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013605 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014553 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008889 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009583 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011661 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005399 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009644 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009412 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.011274 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013188 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.005788 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006519 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008142 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009301 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005902 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007288 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006170 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007553 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005948 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006718 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.005240 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008889 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009583 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011661 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005399 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009644 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009412 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005151 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006344 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007748 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005410 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007901 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011452 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012719 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007640 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015072 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016781 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018363 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006116 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007260 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005168 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005867 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010658 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.004715 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006695 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009309 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006230 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011354 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006200 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010527 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.004687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5517 %
Double Excitation Contribution (+/-): 0.3332 % / 1.1151 %
||T1||/||T2|| : 8.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592602 |
| 2 3 | 2 1 | 41 | | -0.340669 |
| 3 2 | 1 1 | 25 | | -0.592601 |
| 3 2 | 2 1 | 26 | | 0.340668 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006628 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006628 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007205 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007205 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007205 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007205 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005402 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005302 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006534 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007968 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005555 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.009221 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016320 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017573 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019150 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009959 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015427 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016950 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.005736 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006854 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007134 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007252 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006348 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009348 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006318 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007234 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.005730 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.006629 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011567 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013542 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005938 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006687 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008342 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009539 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006074 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007501 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006344 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007762 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006100 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006890 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.005372 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009959 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015427 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016950 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007836 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007134 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.007252 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009348 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007234 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006629 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.006379 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007836 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012690 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011299 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.014076 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012004 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.014988 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007101 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008120 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.009775 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.011710 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010997 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013021 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.004885 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005569 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005402 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006379 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012690 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014076 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014988 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006166 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010022 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.009731 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011650 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005221 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009358 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009047 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011567 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013542 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005938 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006687 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008342 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009539 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006074 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007501 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006344 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007762 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006100 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006890 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.005372 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006166 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010022 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009731 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011650 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005221 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009358 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009047 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005302 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006534 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007968 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005555 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008120 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011710 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013021 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009221 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016320 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017573 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019150 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005736 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006854 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.004885 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005569 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011299 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007101 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009775 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006318 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012004 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006348 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010997 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.005730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5555 %
Double Excitation Contribution (+/-): 0.3558 % / 1.0887 %
||T1||/||T2|| : 8.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.385561 |
| 2 3 | 2 1 | 41 | | 0.554442 |
| 3 2 | 1 1 | 25 | | 0.385561 |
| 3 2 | 2 1 | 26 | | 0.554443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006165 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006165 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006671 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006850 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006850 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006671 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005385 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005159 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010926 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.011787 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012262 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006871 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009786 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011594 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.007368 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005333 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010221 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012021 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.005514 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006387 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007771 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010817 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010630 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012677 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008967 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014236 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006091 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007066 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009251 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.011489 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.009592 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.011721 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005651 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | (-) 12790 | -0.005168 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | (-) 12801 | -0.004825 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.008266 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009524 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005374 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006186 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.004811 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005779 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.005421 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006871 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009786 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011594 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.004948 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.004976 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006104 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005876 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006682 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | -0.005395 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012874 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007771 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010817 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.012677 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014236 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007066 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.011489 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.011721 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012874 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009059 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.008540 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.009690 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009389 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009519 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.004919 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005666 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005979 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007347 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007615 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009123 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007942 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009066 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.004851 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.006148 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.005644 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007014 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005876 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006682 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | -0.005395 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009059 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.009690 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009519 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.007368 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005333 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008859 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013694 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.015833 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.017703 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008828 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014692 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.015314 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008266 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009524 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005374 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006186 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.004811 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005779 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.005421 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.004948 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.004976 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006104 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008859 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013694 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.015833 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.017704 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008828 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014692 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.015314 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005385 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005666 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007347 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009123 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005159 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010926 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.011787 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012261 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010221 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012021 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005514 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006387 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007942 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009066 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.004851 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.006148 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005644 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007014 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.008540 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010630 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.004919 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006091 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005979 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009251 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009389 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008967 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | (-) 14916 | -0.004825 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007615 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.009592 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005651 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | (-) 14935 | -0.005168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.004807
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.1423891377483386
Iter. 1: Coupled cluster CC3 energy : -107.1508832241578091
Iter. 2: Coupled cluster CC3 energy : -107.1504185522417032
Iter. 3: Coupled cluster CC3 energy : -107.1505176747253074
Iter. 4: Coupled cluster CC3 energy : -107.1505651029043378
Iter. 5: Coupled cluster CC3 energy : -107.1505685084497799
Iter. 6: Coupled cluster CC3 energy : -107.1505645564310925
Iter. 7: Coupled cluster CC3 energy : -107.1505651158841488
Iter. 8: Coupled cluster CC3 energy : -107.1505655036228148
Iter. 9: Coupled cluster CC3 energy : -107.1505653337897428
Iter. 10: Coupled cluster CC3 energy : -107.1505653947155849
Iter. 11: Coupled cluster CC3 energy : -107.1505653944735883
CC3 energy converged to within 0.10D-07 is -107.150565394474
Final 2-norm of the CC vector function: 8.19711841D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1423891377
Total CC3 energy: -107.1505653945
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.379459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2712004347 7.3797392259
2 0.3561192942 9.6904989397
3 0.3799919235 10.3401062258
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.879364959798522
@@ 1 2 -106.794446100251392
@@ 1 3 -106.770573471020029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7423 %
Double Excitation Contribution : 8.2577 %
||T1||/||T2|| : 3.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.802564 |
| 1 1 | 2 4 | 86 | | -0.314797 |
| 1 1 | 3 4 | 87 | | 0.326578 |
| 1 1 | 4 4 | 88 | | 0.218735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071950 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064810 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.060688 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068094 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064810 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.060688 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191564
Printed all double excitations greater than 0.057473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1565 %
Double Excitation Contribution : 7.8435 %
||T1||/||T2|| : 3.4277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.248497 |
| 1 1 | 2 4 | 86 | | 0.799974 |
| 1 1 | 3 4 | 87 | | 0.337690 |
| 1 1 | 4 4 | 88 | | -0.216855 |
| 1 1 | 6 4 | 90 | | 0.210756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.081922 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058147 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.062442 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.058647 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058147 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.062442 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.058647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1086 %
Double Excitation Contribution : 6.8914 %
||T1||/||T2|| : 3.6757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.575019 |
| 2 2 | 2 1 | 114 | | -0.333291 |
| 3 3 | 1 1 | 128 | | -0.575019 |
| 3 3 | 2 1 | 129 | | 0.333291 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.060663 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.053334 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.060663 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | 8643 | 0.053334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192986
Printed all double excitations greater than 0.052503
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= 0.379992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271202 7.379773
2 0.356121 9.690541
3 0.379993 10.340138
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 -106.770572296501470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7423 %
Double Excitation Contribution : 8.2577 %
||T1||/||T2|| : 3.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.802564 |
| 1 1 | 2 4 | 86 | | -0.314796 |
| 1 1 | 3 4 | 87 | | 0.326578 |
| 1 1 | 4 4 | 88 | | 0.218735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071950 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064810 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.060688 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.068094 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064810 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.060688 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191564
Printed all double excitations greater than 0.057473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1565 %
Double Excitation Contribution : 7.8435 %
||T1||/||T2|| : 3.4277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.248497 |
| 1 1 | 2 4 | 86 | | 0.799974 |
| 1 1 | 3 4 | 87 | | 0.337690 |
| 1 1 | 4 4 | 88 | | -0.216855 |
| 1 1 | 6 4 | 90 | | 0.210756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.081922 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.058147 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.062442 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.058647 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.058147 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.062442 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.058647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1086 %
Double Excitation Contribution : 6.8914 %
||T1||/||T2|| : 3.6757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.575019 |
| 2 2 | 2 1 | 114 | | -0.333291 |
| 3 3 | 1 1 | 128 | | -0.575019 |
| 3 3 | 2 1 | 129 | | 0.333291 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.060663 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.053334 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.060663 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | 8643 | 0.053334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192986
Printed all double excitations greater than 0.052503
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= 0.356121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271226 7.380447
2 0.356134 9.690906
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.794431147686510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8085 %
Double Excitation Contribution : 8.1915 %
||T1||/||T2|| : 3.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.802819 |
| 1 1 | 2 4 | 86 | | -0.315040 |
| 1 1 | 3 4 | 87 | | 0.326626 |
| 1 1 | 4 4 | 88 | | 0.218851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071523 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064303 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.060314 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067749 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064303 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.060314 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2146 %
Double Excitation Contribution : 7.7854 %
||T1||/||T2|| : 3.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.248766 |
| 1 1 | 2 4 | 86 | | 0.800190 |
| 1 1 | 3 4 | 87 | | 0.337812 |
| 1 1 | 4 4 | 88 | | -0.216868 |
| 1 1 | 6 4 | 90 | | 0.210799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.081501 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.057711 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.062099 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.058358 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.057711 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.062099 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.058358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192057
Printed all double excitations greater than 0.055804
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271322 7.383050
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.879243306375486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0294 %
Double Excitation Contribution : 7.9706 %
||T1||/||T2|| : 3.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.803683 |
| 1 1 | 2 4 | 86 | | -0.315582 |
| 1 1 | 3 4 | 87 | | 0.326842 |
| 1 1 | 4 4 | 88 | | 0.219438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.070086 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062604 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.059059 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066581 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062604 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.059059 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056464
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.368714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2692996575 7.3280164481
2 0.3521377836 9.5821565251
3 0.3706780863 10.0866638255
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.881265736964252
@@ 1 2 -106.798427610846247
@@ 1 3 -106.779887308136963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8323 %
Double Excitation Contribution (+/-): 1.0637 % / 2.1040 %
||T1||/||T2|| : 5.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.816085 |
| 1 1 | 2 4 | 86 | | -0.336443 |
| 1 1 | 3 4 | 87 | | 0.332126 |
| 1 1 | 4 4 | 88 | | 0.233583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007496 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011170 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008629 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.008475 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009690 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012325 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010840 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009775 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.011310 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035258 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.017285 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.024619 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014828 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014396 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.015977 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012333 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.013210 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007426 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009571 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.013190 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010515 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007123 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.009193 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009574 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016576 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018973 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.028860 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033329 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.027092 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.030758 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029883 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034823 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011707 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014991 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.019224 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022922 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016418 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019985 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.007437 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.009984 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.012924 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.010529 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.012464 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.010633 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013402 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007234 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008917 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008408 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007528 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011527 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013922 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009512 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011177 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.013101 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.015534 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.009119 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010626 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007259 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008477 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007961 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.009209 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009574 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016576 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018973 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.028860 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033329 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.027092 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.030758 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029883 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034823 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011707 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014991 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.019224 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022922 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016418 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019985 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.007437 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.009984 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.012924 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.010529 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.012464 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.010633 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013402 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007234 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008917 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008408 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007528 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011527 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013922 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009512 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011177 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.013101 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.015534 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.009119 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010626 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007259 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008477 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007961 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.009209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.007119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0496 %
Double Excitation Contribution (+/-): 1.0245 % / 1.9259 %
||T1||/||T2|| : 5.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.262146 |
| 1 1 | 2 4 | 86 | | 0.798006 |
| 1 1 | 3 4 | 87 | | 0.357600 |
| 1 1 | 4 4 | 88 | | -0.220269 |
| 1 1 | 6 4 | 90 | | 0.260236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010797 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008798 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.008009 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009378 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.011468 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.010705 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008543 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.012491 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.013703 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.008368 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.032932 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.015769 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.007739 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.022628 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.018464 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.014943 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.014289 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010361 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.015385 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.006988 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010520 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.007240 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009396 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.007003 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.009387 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010640 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011726 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010401 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010149 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.010862 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011961 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.007609 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.016089 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.016676 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.026673 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.028736 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.027178 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.031109 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.025232 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.029046 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.013204 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.016365 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.015349 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.019074 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.017956 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.021224 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.007469 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007928 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012386 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013671 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.012932 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.013438 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012439 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.014063 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007804 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009195 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007764 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009125 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007893 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.007976 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (+) 6758 | 0.007100 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008375 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.008483 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007289 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.009387 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010640 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011726 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010401 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010149 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.010862 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011961 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.007609 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.016089 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.016676 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.026673 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.028736 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.027178 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.031109 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.025232 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.029046 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.013204 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.016365 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.015349 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.019074 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.017956 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.021224 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.007469 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007928 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012386 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013671 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.012932 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.013438 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012439 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.014063 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007804 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009195 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007764 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009125 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007893 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.007976 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (+) 8603 | 0.007100 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008375 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.008483 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.006871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8456 %
Double Excitation Contribution (+/-): 0.8767 % / 1.2777 %
||T1||/||T2|| : 6.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549052 |
| 2 2 | 2 1 | 114 | | -0.370867 |
| 3 3 | 1 1 | 128 | | 0.549052 |
| 3 3 | 2 1 | 129 | | -0.370867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005874 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006188 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006820 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007847 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.005961 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.006247 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.009785 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007290 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.018095 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.019887 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.010349 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011316 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008227 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008379 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010179 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011034 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007010 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007267 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006803 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.008068 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006986 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008379 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006338 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.006933 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005874 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006188 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006820 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007847 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.005961 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.006247 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.009785 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007290 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.018095 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.019887 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.010349 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011316 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008227 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008379 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010179 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011034 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007010 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007267 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006803 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008068 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006986 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008379 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006338 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.006933 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014082 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019862 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021337 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010552 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016161 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016897 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009336 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011635 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006333 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011043 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010419 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020882 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024166 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012407 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019439 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017224 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019343 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017935 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007843 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008782 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010993 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.012671 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011084 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013177 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024166 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012407 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022818 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013285 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007953 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015430 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009767 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008112 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.008735 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006552 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007914 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019439 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017224 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013285 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007953 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007576 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019343 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017935 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015430 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009767 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.008027 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007843 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008782 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010993 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012671 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008112 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008735 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011084 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013177 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006552 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007914 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014082 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019862 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021337 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010552 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016161 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016897 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009336 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011635 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006333 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011043 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010419 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006479 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007164 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007164 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006479 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007164 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.005871
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= 0.370678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269322 7.328626
2 0.352159 9.582726
3 0.370676 10.086601
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.779889635195872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8323 %
Double Excitation Contribution (+/-): 1.0637 % / 2.1040 %
||T1||/||T2|| : 5.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.816083 |
| 1 1 | 2 4 | 86 | | -0.336452 |
| 1 1 | 3 4 | 87 | | 0.332122 |
| 1 1 | 4 4 | 88 | | 0.233585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007496 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011170 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008629 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.008475 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009690 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012325 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010840 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009775 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.011310 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035258 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.017285 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.024619 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014828 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014396 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.015977 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012333 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.013210 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007426 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009571 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.013190 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010515 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007123 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.009193 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009574 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016576 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018973 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.028860 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033328 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.027092 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.030758 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029883 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034823 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011707 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014991 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.019224 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022922 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016418 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019985 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.007437 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.009985 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.012924 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.010529 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.012464 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.010633 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013402 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007235 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008917 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008408 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007528 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011527 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013922 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009512 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011177 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.013100 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.015534 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.009118 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010626 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007259 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008478 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007961 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.009209 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009574 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016576 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018973 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.028860 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033328 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.027092 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.030758 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029883 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034823 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011707 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014991 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.019224 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022922 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016418 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019985 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.007437 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.009985 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.012924 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.010529 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.012464 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.010633 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013402 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007235 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008917 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008408 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007528 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011527 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013922 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009512 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011177 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.013100 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.015534 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.009118 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010626 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007259 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008478 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007961 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.009209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196807
Printed all double excitations greater than 0.007119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0496 %
Double Excitation Contribution (+/-): 1.0245 % / 1.9259 %
||T1||/||T2|| : 5.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.262161 |
| 1 1 | 2 4 | 86 | | 0.798001 |
| 1 1 | 3 4 | 87 | | 0.357605 |
| 1 1 | 4 4 | 88 | | -0.220266 |
| 1 1 | 6 4 | 90 | | 0.260234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010797 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008798 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.008009 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009378 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.011468 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.010704 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008543 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.012491 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.013704 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.008368 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.032932 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.015769 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.007739 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.022628 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.018464 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.014943 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.014289 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010361 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.015385 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.006988 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010521 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.007240 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009396 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.007003 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.009387 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010641 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011726 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010402 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010150 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.010863 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011961 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.007609 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.016088 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.016676 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.026672 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.028736 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.027178 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.031109 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.025232 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.029046 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.013204 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.016365 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.015349 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.019074 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.017956 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.021224 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.007469 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007928 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012386 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013671 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.012932 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.013438 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012439 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.014063 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007805 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009195 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007764 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009125 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007893 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.007976 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (+) 6758 | 0.007100 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008375 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.008483 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007289 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.009387 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010641 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011726 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010402 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010150 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.010863 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011961 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.007609 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.016088 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.016676 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.026672 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.028736 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.027178 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.031109 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.025232 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.029046 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.013204 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.016365 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.015349 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.019074 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.017956 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.021224 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.007469 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007928 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012386 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013671 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.012932 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.013438 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012439 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.014063 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007805 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009195 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007764 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009125 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007893 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.007976 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (+) 8603 | 0.007100 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008375 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.008483 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.006871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8444 %
Double Excitation Contribution (+/-): 0.8772 % / 1.2784 %
||T1||/||T2|| : 6.7373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.549042 |
| 2 2 | 2 1 | 114 | | -0.370874 |
| 3 3 | 1 1 | 128 | | 0.549042 |
| 3 3 | 2 1 | 129 | | -0.370874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005874 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006187 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006821 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007849 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.005966 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.006253 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.009791 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007294 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.018104 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.019894 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.010354 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011320 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008229 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008382 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010181 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011036 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.007011 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.007269 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006805 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.008070 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006988 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008381 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006340 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.006935 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005874 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006187 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006821 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007849 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.005966 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.006253 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.009791 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007294 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.018104 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.019894 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.010354 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011320 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008229 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008382 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010181 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011036 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.007011 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.007269 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006805 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008070 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006988 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008381 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006340 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.006935 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014085 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019868 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021347 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010553 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.016163 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016899 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009338 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.011639 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006334 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.011045 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010421 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020898 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024180 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012415 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019446 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017230 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.019349 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017943 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007843 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008784 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010994 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.012676 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011085 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013181 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024180 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012415 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022827 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013288 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007956 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015431 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009772 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.008110 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.008738 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006551 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007916 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019446 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017230 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013288 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007956 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007577 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.019349 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017943 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015431 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009772 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.008025 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007843 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008784 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010994 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012676 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.008110 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008738 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011085 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013181 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006551 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007916 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014085 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019868 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021347 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010553 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.016163 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016899 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009338 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.011639 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006334 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.011045 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010421 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006479 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007165 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007165 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006479 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007165 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.005873
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= 0.352159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269312 7.328344
2 0.352138 9.582158
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.798427564427882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8530 %
Double Excitation Contribution (+/-): 1.0553 % / 2.0917 %
||T1||/||T2|| : 5.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.816141 |
| 1 1 | 2 4 | 86 | | -0.336595 |
| 1 1 | 3 4 | 87 | | 0.332105 |
| 1 1 | 4 4 | 88 | | 0.233623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007482 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011168 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008627 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.008458 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009676 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012313 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010840 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009778 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.011234 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035104 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.017233 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.024580 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014816 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014385 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.015970 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012337 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.013163 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007408 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009561 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.013132 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010497 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007118 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.009160 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009571 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016447 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018845 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.028673 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033142 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.026953 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.030621 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029757 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034695 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011688 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014971 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.019196 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022892 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016415 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019982 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.007395 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.009926 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.012862 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.010484 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.012421 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.010594 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013363 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007227 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008911 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008411 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007481 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011460 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013853 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009464 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011127 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.013051 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.015485 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.009104 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010611 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007258 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008442 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007937 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.009186 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009571 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016447 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018845 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.028673 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033142 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.026953 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.030621 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029757 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034695 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011688 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014971 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.019196 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022892 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016415 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019982 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.007395 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.009926 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.012862 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.010484 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.012421 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.010594 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013363 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007227 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008911 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008411 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007481 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011460 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013853 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009464 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011127 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.013051 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.015485 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.009104 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010611 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007258 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008442 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007937 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.009186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.007096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0675 %
Double Excitation Contribution (+/-): 1.0171 % / 1.9154 %
||T1||/||T2|| : 5.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.262332 |
| 1 1 | 2 4 | 86 | | 0.798031 |
| 1 1 | 3 4 | 87 | | 0.357689 |
| 1 1 | 4 4 | 88 | | -0.220239 |
| 1 1 | 6 4 | 90 | | 0.260219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010795 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008796 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007995 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009365 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.011457 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.010704 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.008546 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.012403 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.013644 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.008359 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.032807 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.015727 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | 0.007726 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.022593 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.018447 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.014932 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.014285 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010364 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.015324 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.006970 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010507 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.007235 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009360 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.006996 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.009384 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010576 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011661 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010351 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010104 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.010821 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011919 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.007602 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.015975 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.016571 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.026514 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.028583 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.027053 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.030984 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.025132 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.028944 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.013184 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.016343 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.015332 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.019053 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.017951 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.021218 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.007421 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007882 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012318 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013604 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.012876 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.013386 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012395 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.014019 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.007796 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009186 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007763 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009124 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007860 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.007948 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (+) 6758 | 0.007076 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008351 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.008463 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007285 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.009384 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010576 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011661 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010351 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010104 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.010821 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011919 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.007602 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.015975 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.016571 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.026514 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.028583 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.027053 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.030984 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.025132 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.028944 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.013184 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.016343 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.015332 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.019053 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.017951 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.021218 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.007421 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007882 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012318 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013604 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.012876 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.013386 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012395 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.014019 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.007796 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009186 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007763 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009124 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007860 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.007948 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (+) 8603 | 0.007076 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008351 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.008463 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.006850
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269376 7.330081
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.881189862986332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9491 %
Double Excitation Contribution (+/-): 1.0158 % / 2.0351 %
||T1||/||T2|| : 5.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.816448 |
| 1 1 | 2 4 | 86 | | -0.336905 |
| 1 1 | 3 4 | 87 | | 0.332171 |
| 1 1 | 4 4 | 88 | | 0.233928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007423 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011157 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008608 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.007013 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.008383 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009609 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012254 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010835 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009785 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.010886 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034399 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.017013 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.024396 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014760 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014341 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.015947 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012350 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012927 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007312 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009502 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.012869 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010419 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007105 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.009017 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009557 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.015842 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018264 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.027795 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.032293 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.026309 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.029996 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029152 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034106 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011597 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014874 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.019046 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022744 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016388 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019959 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.007187 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.009627 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.012562 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.010257 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.012204 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.010391 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013161 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007179 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008864 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008404 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007261 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011129 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.013532 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009233 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.010899 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012814 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.015256 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.009036 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010544 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007253 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008270 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007823 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.009076 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009557 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.015842 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018264 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.027795 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.032293 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.026309 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.029996 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029152 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034106 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011597 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014874 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.019046 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022744 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016388 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019959 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.007187 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.009627 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.012562 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.010257 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.012204 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.010391 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013161 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007179 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008864 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008404 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007261 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011129 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.013532 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009233 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.010899 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012814 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.015256 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.009036 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010544 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007253 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008270 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007823 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.009076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.006987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.392820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094366288 8.4201989951
2 0.3442176215 9.3666379497
3 0.3933577064 10.7038076804
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.841128765665701
@@ 2 2 -106.806347773003154
@@ 2 3 -106.757207688089153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3511 %
Double Excitation Contribution : 7.6489 %
||T1||/||T2|| : 3.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.808010 |
| 1 2 | 2 1 | 62 | | -0.325130 |
| 1 2 | 3 1 | 63 | | 0.312684 |
| 1 2 | 4 1 | 64 | | 0.225066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.057701 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060841 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056838 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.064045 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070219 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.066472 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1788 %
Double Excitation Contribution : 7.8212 %
||T1||/||T2|| : 3.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.807545 |
| 2 1 | 2 4 | 47 | | -0.470150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064286 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.063140 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064829 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062449 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.062076 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063692 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.072778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8304 %
Double Excitation Contribution : 7.1696 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.263386 |
| 1 2 | 2 1 | 62 | | 0.800555 |
| 1 2 | 3 1 | 63 | | 0.340364 |
| 1 2 | 4 1 | 64 | | -0.218379 |
| 1 2 | 6 1 | 66 | | 0.214488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.062821 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062306 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.069439 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.065618 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054485 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.058795 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.054252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
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= 0.393358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309438 8.420225
2 0.344219 9.366669
3 0.393359 10.703841
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.757206450099147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3511 %
Double Excitation Contribution : 7.6489 %
||T1||/||T2|| : 3.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.808010 |
| 1 2 | 2 1 | 62 | | -0.325130 |
| 1 2 | 3 1 | 63 | | 0.312684 |
| 1 2 | 4 1 | 64 | | 0.225066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.057701 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060841 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056838 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.064045 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070219 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.066472 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1788 %
Double Excitation Contribution : 7.8212 %
||T1||/||T2|| : 3.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.807545 |
| 2 1 | 2 4 | 47 | | -0.470150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064286 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.063140 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064829 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062449 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.062076 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063692 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.072778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8304 %
Double Excitation Contribution : 7.1696 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.263386 |
| 1 2 | 2 1 | 62 | | 0.800555 |
| 1 2 | 3 1 | 63 | | 0.340364 |
| 1 2 | 4 1 | 64 | | -0.218379 |
| 1 2 | 6 1 | 66 | | 0.214488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.062821 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062306 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.069439 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.065618 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054485 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.058795 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | 8793 | -0.054252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
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= 0.344219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309432 8.420065
2 0.344246 9.367408
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.806319492246075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4518 %
Double Excitation Contribution : 7.5482 %
||T1||/||T2|| : 3.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.808479 |
| 1 2 | 2 1 | 62 | | -0.325286 |
| 1 2 | 3 1 | 63 | | 0.312836 |
| 1 2 | 4 1 | 64 | | 0.225154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.056965 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060026 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056223 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063493 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069499 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.065919 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192304
Printed all double excitations greater than 0.054948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2947 %
Double Excitation Contribution : 7.7053 %
||T1||/||T2|| : 3.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.808156 |
| 2 1 | 2 4 | 47 | | -0.470317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063374 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.062440 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.064203 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061504 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.061362 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063056 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.071974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192140
Printed all double excitations greater than 0.055517
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309429 8.419995
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.841136273185228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5198 %
Double Excitation Contribution : 7.4802 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.808777 |
| 1 2 | 2 1 | 62 | | -0.325422 |
| 1 2 | 3 1 | 63 | | 0.312923 |
| 1 2 | 4 1 | 64 | | 0.225249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.056465 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.059474 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.055806 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063115 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069014 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.065543 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067118223 8.3460532388
2 0.3424320179 9.3180492051
3 0.3907458784 10.6327362256
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.843853572155723
@@ 2 2 -106.808133376565607
@@ 2 3 -106.759819516073165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.7149 % / 1.8766 %
||T1||/||T2|| : 6.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.815506 |
| 1 2 | 2 1 | 62 | | -0.349555 |
| 1 2 | 3 1 | 63 | | 0.314843 |
| 1 2 | 4 1 | 64 | | 0.252269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032450 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032879 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032643 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1212 %
Double Excitation Contribution (+/-): 0.9055 % / 1.9733 %
||T1||/||T2|| : 5.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.816665 |
| 2 1 | 2 4 | 47 | | -0.493846 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.036768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4718 %
Double Excitation Contribution (+/-): 0.7108 % / 1.8173 %
||T1||/||T2|| : 6.2092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.302580 |
| 1 2 | 2 1 | 62 | | 0.795635 |
| 1 2 | 3 1 | 63 | | 0.348508 |
| 1 2 | 4 1 | 64 | | -0.241264 |
| 1 2 | 6 1 | 66 | | 0.239633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.032218 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
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= 0.390746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306720 8.346269
2 0.342427 9.317902
3 0.390754 10.632944
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.759811877086761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.7149 % / 1.8766 %
||T1||/||T2|| : 6.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.815504 |
| 1 2 | 2 1 | 62 | | -0.349559 |
| 1 2 | 3 1 | 63 | | 0.314842 |
| 1 2 | 4 1 | 64 | | 0.252270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032450 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032879 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032643 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1202 %
Double Excitation Contribution (+/-): 0.9059 % / 1.9740 %
||T1||/||T2|| : 5.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.816658 |
| 2 1 | 2 4 | 47 | | -0.493847 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.036776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4718 %
Double Excitation Contribution (+/-): 0.7108 % / 1.8173 %
||T1||/||T2|| : 6.2092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.302586 |
| 1 2 | 2 1 | 62 | | 0.795632 |
| 1 2 | 3 1 | 63 | | 0.348510 |
| 1 2 | 4 1 | 64 | | -0.241262 |
| 1 2 | 6 1 | 66 | | 0.239632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.032218 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | 0.032395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
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= 0.342427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306678 8.345123
2 0.342438 9.318205
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.808127662969881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4467 %
Double Excitation Contribution (+/-): 0.7020 % / 1.8513 %
||T1||/||T2|| : 6.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.815682 |
| 1 2 | 2 1 | 62 | | -0.349635 |
| 1 2 | 3 1 | 63 | | 0.314868 |
| 1 2 | 4 1 | 64 | | 0.252315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.032175 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032521 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032367 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1682 %
Double Excitation Contribution (+/-): 0.8885 % / 1.9433 %
||T1||/||T2|| : 5.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.816948 |
| 2 1 | 2 4 | 47 | | -0.493874 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.036360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033656
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306655 8.344498
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.843910720038210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4737 %
Double Excitation Contribution (+/-): 0.6930 % / 1.8333 %
||T1||/||T2|| : 6.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.815785 |
| 1 2 | 2 1 | 62 | | -0.349709 |
| 1 2 | 3 1 | 63 | | 0.314889 |
| 1 2 | 4 1 | 64 | | 0.252378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.031975 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032266 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032166 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.392820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094366288 8.4201989951
2 0.3442176215 9.3666379497
3 0.3933577064 10.7038076804
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.841128765665701
@@ 3 2 -106.806347773003154
@@ 3 3 -106.757207688089153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3511 %
Double Excitation Contribution : 7.6489 %
||T1||/||T2|| : 3.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.808010 |
| 1 3 | 2 1 | 68 | | -0.325130 |
| 1 3 | 3 1 | 69 | | 0.312684 |
| 1 3 | 4 1 | 70 | | 0.225066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070219 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.066472 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075875 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.057701 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060841 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056838 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.064045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1788 %
Double Excitation Contribution : 7.8212 %
||T1||/||T2|| : 3.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.807545 |
| 3 1 | 2 4 | 47 | | -0.470150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062449 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.062076 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063692 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064286 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.063140 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064829 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.072778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8304 %
Double Excitation Contribution : 7.1696 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.263386 |
| 1 3 | 2 1 | 68 | | 0.800555 |
| 1 3 | 3 1 | 69 | | 0.340364 |
| 1 3 | 4 1 | 70 | | -0.218379 |
| 1 3 | 6 1 | 72 | | 0.214488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.062821 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054485 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.058795 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.054252 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062306 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.069439 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.065618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
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= 0.393358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309438 8.420225
2 0.344219 9.366669
3 0.393359 10.703841
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.757206450099133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3511 %
Double Excitation Contribution : 7.6489 %
||T1||/||T2|| : 3.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.808010 |
| 1 3 | 2 1 | 68 | | -0.325130 |
| 1 3 | 3 1 | 69 | | 0.312684 |
| 1 3 | 4 1 | 70 | | 0.225066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070219 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.066472 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075875 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.057701 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060841 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056838 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.064045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1788 %
Double Excitation Contribution : 7.8212 %
||T1||/||T2|| : 3.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.807545 |
| 3 1 | 2 4 | 47 | | -0.470150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062449 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.062076 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063692 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064286 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.063140 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064829 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.072778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8304 %
Double Excitation Contribution : 7.1696 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.263386 |
| 1 3 | 2 1 | 68 | | 0.800555 |
| 1 3 | 3 1 | 69 | | 0.340364 |
| 1 3 | 4 1 | 70 | | -0.218379 |
| 1 3 | 6 1 | 72 | | 0.214488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.062821 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054485 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.058795 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | 9630 | -0.054252 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062306 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.069439 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.065618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
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= 0.344219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309432 8.420065
2 0.344246 9.367408
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.806319492246075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4518 %
Double Excitation Contribution : 7.5482 %
||T1||/||T2|| : 3.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.808479 |
| 1 3 | 2 1 | 68 | | -0.325286 |
| 1 3 | 3 1 | 69 | | 0.312836 |
| 1 3 | 4 1 | 70 | | 0.225154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069499 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.065919 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075382 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.056965 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060026 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056223 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192304
Printed all double excitations greater than 0.054948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2947 %
Double Excitation Contribution : 7.7053 %
||T1||/||T2|| : 3.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.808156 |
| 3 1 | 2 4 | 47 | | -0.470317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061504 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.061362 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063056 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063374 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.062440 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.064203 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.071974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192140
Printed all double excitations greater than 0.055517
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309429 8.419995
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.841136273185228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5198 %
Double Excitation Contribution : 7.4802 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.808777 |
| 1 3 | 2 1 | 68 | | -0.325422 |
| 1 3 | 3 1 | 69 | | 0.312923 |
| 1 3 | 4 1 | 70 | | 0.225249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069014 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.065543 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075046 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.056465 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.059474 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.055806 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067118223 8.3460532388
2 0.3424320179 9.3180492051
3 0.3907458784 10.6327362256
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.843853572155723
@@ 3 2 -106.808133376565607
@@ 3 3 -106.759819516073151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.7149 % / 1.8766 %
||T1||/||T2|| : 6.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.815506 |
| 1 3 | 2 1 | 68 | | -0.349555 |
| 1 3 | 3 1 | 69 | | 0.314843 |
| 1 3 | 4 1 | 70 | | 0.252269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032879 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032643 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036492 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1212 %
Double Excitation Contribution (+/-): 0.9055 % / 1.9733 %
||T1||/||T2|| : 5.8083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.816665 |
| 3 1 | 2 4 | 47 | | -0.493846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.036768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4718 %
Double Excitation Contribution (+/-): 0.7108 % / 1.8173 %
||T1||/||T2|| : 6.2092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.302580 |
| 1 3 | 2 1 | 68 | | 0.795635 |
| 1 3 | 3 1 | 69 | | 0.348508 |
| 1 3 | 4 1 | 70 | | -0.241264 |
| 1 3 | 6 1 | 72 | | 0.239633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.032218 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
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= 0.390746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306720 8.346269
2 0.342427 9.317902
3 0.390754 10.632944
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.759811877086761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 0.7149 % / 1.8766 %
||T1||/||T2|| : 6.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.815504 |
| 1 3 | 2 1 | 68 | | -0.349559 |
| 1 3 | 3 1 | 69 | | 0.314842 |
| 1 3 | 4 1 | 70 | | 0.252270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032879 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032643 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036491 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1202 %
Double Excitation Contribution (+/-): 0.9059 % / 1.9740 %
||T1||/||T2|| : 5.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.816658 |
| 3 1 | 2 4 | 47 | | -0.493847 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.036776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4718 %
Double Excitation Contribution (+/-): 0.7108 % / 1.8173 %
||T1||/||T2|| : 6.2092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.302586 |
| 1 3 | 2 1 | 68 | | 0.795632 |
| 1 3 | 3 1 | 69 | | 0.348510 |
| 1 3 | 4 1 | 70 | | -0.241262 |
| 1 3 | 6 1 | 72 | | 0.239632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.032218 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | 0.032395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
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= 0.342427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306678 8.345123
2 0.342438 9.318205
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.808127662969881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4467 %
Double Excitation Contribution (+/-): 0.7020 % / 1.8513 %
||T1||/||T2|| : 6.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.815682 |
| 1 3 | 2 1 | 68 | | -0.349635 |
| 1 3 | 3 1 | 69 | | 0.314868 |
| 1 3 | 4 1 | 70 | | 0.252315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032521 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032367 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036241 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.032175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1682 %
Double Excitation Contribution (+/-): 0.8885 % / 1.9433 %
||T1||/||T2|| : 5.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.816948 |
| 3 1 | 2 4 | 47 | | -0.493874 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.036360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033656
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306655 8.344498
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.843910720038210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4737 %
Double Excitation Contribution (+/-): 0.6930 % / 1.8333 %
||T1||/||T2|| : 6.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.815785 |
| 1 3 | 2 1 | 68 | | -0.349709 |
| 1 3 | 3 1 | 69 | | 0.314889 |
| 1 3 | 4 1 | 70 | | 0.252378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032266 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032166 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036059 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800199942 10.3408700686
2 0.3815086751 10.3813791387
3 0.4620426934 12.5728212524
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.770545400310368
@@ 4 2 -106.769056719332951
@@ 4 3 -106.688522701042402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6639 %
Double Excitation Contribution : 7.3361 %
||T1||/||T2|| : 3.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573650 |
| 2 3 | 2 1 | 41 | | -0.332446 |
| 3 2 | 1 1 | 25 | | 0.573650 |
| 3 2 | 2 1 | 26 | | -0.332446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013636 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013636 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015021 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014882 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014882 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015021 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011002 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012725 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014832 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016671 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011125 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.027379 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047358 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047951 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050220 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022313 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034436 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035460 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020992 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016474 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025665 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022310 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026413 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017345 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014407 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.010866 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.018042 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042960 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.018400 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.023522 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017199 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017740 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014607 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022313 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.034436 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035460 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016474 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025665 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.022310 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026413 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017345 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014407 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.010866 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018042 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026051 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043134 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.042510 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043270 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019221 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027591 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028051 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013546 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011002 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012725 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026051 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043134 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.042510 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043270 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016280 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027412 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025566 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029666 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011437 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020778 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018693 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.042960 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018400 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023522 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017199 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017740 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014607 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016280 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027412 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.025566 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029666 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011437 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020778 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018693 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014832 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016671 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011125 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019221 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027591 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028051 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027379 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047358 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047951 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050220 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.020992 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.010834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8594 %
Double Excitation Contribution : 7.1406 %
||T1||/||T2|| : 3.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.576056 |
| 2 3 | 2 1 | 41 | | 0.330103 |
| 3 2 | 1 1 | 25 | | 0.576056 |
| 3 2 | 2 1 | 26 | | -0.330103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013703 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013703 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015108 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.015108 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015108 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015108 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010987 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012763 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014857 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016729 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011153 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026031 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046578 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047715 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050004 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022319 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034406 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035490 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020793 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016083 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025088 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022029 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026039 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017313 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014452 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.010913 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.018113 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.043141 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018450 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023607 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.017264 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017810 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.014653 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.022319 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034406 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.035490 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.016083 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.025088 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.022029 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026039 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.017313 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.014452 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.010913 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018113 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026031 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043182 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.042640 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043427 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019311 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027745 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028230 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013432 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010987 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012763 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.026031 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.043182 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.042640 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043427 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.012687 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.025088 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.024345 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028657 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.011143 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.020328 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.018329 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.043141 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018450 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023607 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017264 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017810 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014653 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012687 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025088 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.024345 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028657 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011143 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020328 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018329 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014857 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016729 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011153 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019311 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027745 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.028230 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.026031 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.046578 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047715 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050004 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.020793 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.010689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7101 %
Double Excitation Contribution : 7.2899 %
||T1||/||T2|| : 3.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.349723 |
| 2 3 | 2 1 | 41 | | 0.556706 |
| 3 2 | 1 1 | 25 | | 0.349722 |
| 3 2 | 2 1 | 26 | | 0.556704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013187 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013187 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014626 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014355 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014355 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014626 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017342 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028335 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.031100 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029920 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014722 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.020400 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.023051 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015947 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011117 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.015792 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.038156 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.017783 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.020641 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043287 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.037967 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.043438 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017030 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.028081 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.025828 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015471 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015975 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011339 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015945 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015111 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012441 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.029410 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011284 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.014481 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012840 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011768 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014722 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.020400 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.023051 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011928 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014326 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.014682 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011112 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.020641 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043287 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.037967 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.043438 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017030 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.028082 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.025828 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.012441 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016609 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.024630 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.027935 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024835 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012780 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015756 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018491 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.022833 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014277 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016443 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.014682 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011112 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016609 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.024630 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.027935 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024835 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015947 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011117 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.023768 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046363 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.043929 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.049433 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020289 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.034269 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.033112 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.029410 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011284 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.014481 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012840 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011768 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011928 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014326 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.023768 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046363 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.043929 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.049433 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020289 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.034269 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.033112 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012780 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015756 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018491 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017342 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028335 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.031100 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029920 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.015792 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.038156 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.017783 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.022833 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014277 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016443 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015946 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015111 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015471 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015975 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.010800
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= 0.462043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380020 10.340881
2 0.381509 10.381391
3 0.462043 12.572835
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 -106.688522201519191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6639 %
Double Excitation Contribution : 7.3361 %
||T1||/||T2|| : 3.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573650 |
| 2 3 | 2 1 | 41 | | -0.332447 |
| 3 2 | 1 1 | 25 | | 0.573650 |
| 3 2 | 2 1 | 26 | | -0.332447 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013636 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013636 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015021 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014882 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014882 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015021 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011002 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012725 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014832 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016671 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011125 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.027379 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047358 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047951 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050220 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022313 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034436 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035460 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020992 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016474 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025665 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022310 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026413 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017346 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014407 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.010866 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.018042 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042960 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.018400 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.023522 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017199 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017740 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014607 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022313 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.034436 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035460 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016474 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025665 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.022310 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026413 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017346 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014407 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.010866 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018042 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026051 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043134 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.042510 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043270 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019221 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027591 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028051 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013546 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011002 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012725 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026051 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043134 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.042510 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.043270 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016280 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027412 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025566 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029666 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011437 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020778 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018693 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.042960 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018400 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023522 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017199 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017740 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014607 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016280 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027412 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.025566 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029666 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011437 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020778 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018693 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014832 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016671 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011125 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019221 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027591 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028051 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027379 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047358 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047951 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.050220 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.020992 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192524
Printed all double excitations greater than 0.010834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8594 %
Double Excitation Contribution : 7.1406 %
||T1||/||T2|| : 3.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.576056 |
| 2 3 | 2 1 | 41 | | 0.330103 |
| 3 2 | 1 1 | 25 | | 0.576056 |
| 3 2 | 2 1 | 26 | | -0.330103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013703 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013703 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015108 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.015108 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015108 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015108 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010987 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012763 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014857 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016729 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011153 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026031 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046578 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047715 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050004 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022319 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034406 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035490 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020793 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016083 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025088 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022029 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026039 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017313 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014452 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.010913 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.018113 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.043141 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018450 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023607 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.017264 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017810 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.014653 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.022319 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034406 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.035490 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.016083 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.025088 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.022029 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026039 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.017313 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.014452 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.010913 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.018113 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026031 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043182 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.042640 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043427 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019311 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027745 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028230 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013432 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010987 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012763 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.026031 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.043182 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.042640 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043427 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.012687 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.025088 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.024345 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028657 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.011143 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.020328 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.018329 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.043141 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018450 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023607 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017264 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017810 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014653 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012687 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025088 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.024345 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028657 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011143 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020328 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018329 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014857 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016729 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011153 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019311 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027745 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.028230 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.026031 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.046578 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047715 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050004 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.020793 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.010689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7101 %
Double Excitation Contribution : 7.2899 %
||T1||/||T2|| : 3.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.349724 |
| 2 3 | 2 1 | 41 | | 0.556705 |
| 3 2 | 1 1 | 25 | | 0.349723 |
| 3 2 | 2 1 | 26 | | 0.556704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013187 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013187 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014626 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014355 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014355 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014626 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017342 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028335 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.031100 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029920 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014722 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.020400 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.023051 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015946 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011117 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.015792 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.038156 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.017783 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.020641 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043287 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.037967 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.043438 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017030 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.028081 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.025828 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015471 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015975 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011339 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.015945 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015111 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012441 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.029410 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011284 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.014481 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012840 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011768 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014722 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.020400 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.023051 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011928 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014326 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.014682 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011112 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.020641 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043287 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.037967 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.043438 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017030 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.028082 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.025828 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.012441 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016609 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.024630 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.027935 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024835 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012780 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015756 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018491 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.022833 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014277 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016443 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.014682 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011112 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016609 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.024630 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.027935 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024835 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015947 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011117 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.023768 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046363 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.043929 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.049433 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020289 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.034269 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.033112 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.029410 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011284 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.014481 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012840 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011768 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011928 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014326 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.023768 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046363 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.043929 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.049433 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020289 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.034269 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.033112 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012780 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015756 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018491 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017342 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028335 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.031100 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029921 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.015792 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.038156 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.017783 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.022833 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014277 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016443 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.015946 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015111 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015471 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015975 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.010800
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= 0.381509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379991 10.340076
2 0.381470 10.380319
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.769095694243404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8121 %
Double Excitation Contribution : 7.1879 %
||T1||/||T2|| : 3.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574239 |
| 2 3 | 2 1 | 41 | | -0.332565 |
| 3 2 | 1 1 | 25 | | 0.574239 |
| 3 2 | 2 1 | 26 | | -0.332565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013632 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013632 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015014 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014873 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014873 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015014 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010928 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012656 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014783 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016671 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011144 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026866 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046576 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047323 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049683 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022232 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034322 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035440 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020611 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016262 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025306 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022012 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026143 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017264 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014391 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.017466 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042091 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.018185 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.023360 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017134 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017680 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014606 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022232 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.034322 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035440 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016262 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025306 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.022012 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026143 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017264 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014391 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.017466 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.025473 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042258 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.041813 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042677 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019125 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027466 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028030 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013460 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010928 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012656 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.025473 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042258 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041813 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042677 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016092 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027078 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025285 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029414 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011397 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020705 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018674 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.042091 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018185 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023360 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017134 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017680 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014606 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016092 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027078 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.025285 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029414 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011397 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020705 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018674 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014783 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016671 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011144 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019125 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027466 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028030 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026866 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046576 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047323 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049683 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.020611 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.010724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0105 %
Double Excitation Contribution : 6.9895 %
||T1||/||T2|| : 3.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.576645 |
| 2 3 | 2 1 | 41 | | 0.330226 |
| 3 2 | 1 1 | 25 | | 0.576645 |
| 3 2 | 2 1 | 26 | | -0.330226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013699 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013699 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015102 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.015102 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.015102 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015102 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010911 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012692 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014806 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016727 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011172 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.025439 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045754 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047074 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049455 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022237 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034289 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035469 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020422 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.015860 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024712 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.021725 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025762 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017234 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014437 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.017541 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.042274 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018237 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023444 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.017199 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017752 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.014655 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.010617 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.022237 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034289 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.035469 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.015860 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.024712 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.021725 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025762 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.017234 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.014437 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.017541 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.025439 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042288 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.041933 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042822 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019213 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027618 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028207 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013348 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010911 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012692 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.025439 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.042288 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.041933 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042822 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.012393 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.024712 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.024060 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028397 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.011105 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.020254 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.018311 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.042274 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018237 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023444 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017199 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017752 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014655 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.010617 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012393 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.024712 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.024060 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028397 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011105 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020254 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018311 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014806 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016727 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011172 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019213 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027618 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.028207 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.025439 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.045754 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047074 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049455 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.020422 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192884
Printed all double excitations greater than 0.010575
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379993 10.340134
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 -106.770572459115243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8152 %
Double Excitation Contribution : 7.1848 %
||T1||/||T2|| : 3.5942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574238 |
| 2 3 | 2 1 | 41 | | -0.332578 |
| 3 2 | 1 1 | 25 | | 0.574238 |
| 3 2 | 2 1 | 26 | | -0.332578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013631 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013631 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015013 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014873 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014873 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015013 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010925 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012653 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014780 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016667 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011142 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026861 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046563 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047309 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049672 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.022229 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034319 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035436 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.020604 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016257 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025299 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.022007 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026138 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017263 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014389 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.017457 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042075 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.018181 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.023355 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017131 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017677 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014604 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.022229 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.034319 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035436 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016257 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025299 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.022007 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026138 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017263 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014389 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.017457 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.025461 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042243 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.041801 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042669 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019122 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027464 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028026 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013456 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.010925 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012653 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.025461 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042243 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.041801 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042669 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016091 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027073 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025279 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029408 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011396 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020703 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018672 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.042075 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.018181 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023355 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017131 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017677 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014604 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016091 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027073 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.025279 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029408 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011396 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020703 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018672 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014780 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016667 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011142 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019122 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027464 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028026 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026861 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046563 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047309 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049672 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.020604 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.010722
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.459246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3768116669 10.2535670418
2 0.3811182406 10.3707548734
3 0.4598507887 12.5131764904
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.773753727609886
@@ 4 2 -106.769447153908516
@@ 4 3 -106.690714605781011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6259 %
Double Excitation Contribution (+/-): 0.5948 % / 1.7793 %
||T1||/||T2|| : 6.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573945 |
| 2 3 | 2 1 | 41 | | -0.354559 |
| 3 2 | 1 1 | 25 | | 0.573945 |
| 3 2 | 2 1 | 26 | | -0.354559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006809 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006809 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007403 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007513 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007513 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007403 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006340 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006348 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007392 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008324 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012867 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023073 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023675 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024866 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011120 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017190 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017736 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009972 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011131 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011436 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007398 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010877 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009065 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013197 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007633 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009012 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006415 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007637 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008405 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008982 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.019440 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.021398 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008524 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009180 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010603 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011755 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007119 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008571 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007339 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008859 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006567 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007312 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011120 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017190 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017736 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012915 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011436 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010877 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013197 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009012 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007637 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008405 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008982 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011439 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012915 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020478 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017289 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020736 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017470 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021202 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008394 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009533 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011448 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013691 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011721 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013975 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006529 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007213 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006340 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011439 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020478 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020736 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021202 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006737 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013267 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013056 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015250 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010988 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010022 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019440 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021398 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008524 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009180 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010603 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011755 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007119 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008571 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007339 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008859 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006567 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007312 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006737 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013267 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013056 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015250 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010988 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010022 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006348 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007392 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008324 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009533 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013691 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013975 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012867 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023073 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023675 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024866 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009972 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011131 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006529 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007213 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017289 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007398 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008394 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011448 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007633 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017470 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009065 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011721 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.006163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.6294 % / 1.8641 %
||T1||/||T2|| : 6.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.588818 |
| 2 3 | 2 1 | 41 | | -0.339782 |
| 3 2 | 1 1 | 25 | | -0.588818 |
| 3 2 | 2 1 | 26 | | 0.339782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007012 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007012 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007630 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007630 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007630 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007630 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006523 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006536 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007606 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008547 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013999 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024253 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024605 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025777 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011472 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017718 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018256 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009547 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010692 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011204 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007476 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010498 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009262 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012826 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007809 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008614 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006389 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007186 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008665 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009259 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.020018 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.022037 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008768 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009431 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010880 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012067 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007329 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008820 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007546 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009101 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006732 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007492 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011472 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017718 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018256 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013794 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011204 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010498 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012826 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008614 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007186 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008665 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.009259 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011855 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013794 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021167 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018239 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018401 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021807 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008889 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009796 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012021 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014009 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012241 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014297 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006925 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006523 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011855 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021167 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021403 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021807 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008211 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013857 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013065 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015101 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010710 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009679 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020018 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022037 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008768 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009431 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010880 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012067 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007329 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008820 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007546 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009101 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006732 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007492 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008211 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013857 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013065 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015101 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010710 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009679 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006536 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007606 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008547 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009796 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014009 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014297 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013999 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024253 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024605 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025777 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009547 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010692 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006925 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018239 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007476 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008889 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012021 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007809 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018401 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009262 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012241 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.006316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4463 %
Double Excitation Contribution (+/-): 0.7114 % / 1.8422 %
||T1||/||T2|| : 6.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.379855 |
| 2 3 | 2 1 | 41 | | 0.553159 |
| 3 2 | 1 1 | 25 | | 0.379855 |
| 3 2 | 2 1 | 26 | | 0.553160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006531 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006531 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007070 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007263 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007263 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007070 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008978 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016285 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016860 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016666 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007959 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011173 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012460 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.007905 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007258 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.007831 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.017003 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.018892 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007906 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008792 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012217 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018091 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.017072 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018695 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013228 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020259 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007599 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008405 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011286 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013643 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010630 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012784 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007250 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014636 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015880 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007058 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007871 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006889 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007959 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011173 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012460 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007057 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006497 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007292 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023572 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012217 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018091 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018695 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020259 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008405 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013643 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012784 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006707 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008114 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023572 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015067 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013796 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015176 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015011 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014214 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006925 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007315 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008754 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008415 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010023 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010195 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011318 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007094 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006654 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008161 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006497 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007292 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008114 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015067 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015176 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014214 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.007905 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012807 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021031 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.021734 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023686 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010081 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016857 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.016462 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014636 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015880 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007058 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007871 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006889 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007057 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012807 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021031 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.021734 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023686 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010081 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016857 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.016462 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006925 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008754 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010023 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008978 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016285 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016860 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016666 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007258 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.007831 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.017003 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.018892 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007906 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008792 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010195 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011318 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007094 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006654 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008161 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013796 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.017072 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007599 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007315 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011286 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015011 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013228 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008415 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010630 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
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= 0.459851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376817 10.253702
2 0.381123 10.370891
3 0.459856 12.513317
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.690709434520386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6259 %
Double Excitation Contribution (+/-): 0.5948 % / 1.7793 %
||T1||/||T2|| : 6.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573941 |
| 2 3 | 2 1 | 41 | | -0.354565 |
| 3 2 | 1 1 | 25 | | 0.573941 |
| 3 2 | 2 1 | 26 | | -0.354565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006809 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006809 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007403 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007513 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007513 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007403 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006340 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006348 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007392 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008324 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012867 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023073 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023675 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024866 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011120 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017190 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017736 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009972 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011132 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011437 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007398 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010877 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009065 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013197 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007633 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009013 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006415 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007637 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008405 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008982 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.019440 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.021398 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008524 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009179 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010603 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011755 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007119 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008571 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007339 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008859 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006567 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007312 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011120 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017190 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017736 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012915 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011437 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010877 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013197 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009013 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007637 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008405 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008982 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011439 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012915 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020478 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017288 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020736 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017470 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021202 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008394 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009533 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011448 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013691 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011720 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013975 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006529 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007213 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006340 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011439 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020478 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020736 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021202 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006738 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013267 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013056 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015251 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010988 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010022 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019440 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021398 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008524 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009179 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010603 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011755 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007119 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008571 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007339 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008859 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006567 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007312 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006738 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013267 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013056 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015251 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010988 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010022 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006348 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007392 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008324 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009533 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013691 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013975 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012867 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023073 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023675 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024866 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009972 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011132 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006529 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007213 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017288 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007398 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008394 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011448 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007633 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017470 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009065 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011720 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.006163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.6294 % / 1.8641 %
||T1||/||T2|| : 6.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.588818 |
| 2 3 | 2 1 | 41 | | -0.339782 |
| 3 2 | 1 1 | 25 | | -0.588818 |
| 3 2 | 2 1 | 26 | | 0.339782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007012 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007012 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007630 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007630 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007630 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007630 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006523 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006536 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007606 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008547 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013999 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024253 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024605 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025777 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011472 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017718 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018256 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009547 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010692 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011204 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007476 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010498 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009262 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012826 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007809 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008614 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006389 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007186 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008665 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009259 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.020018 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.022037 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008768 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009431 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010880 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012067 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007329 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008820 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007546 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009101 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006732 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007492 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011472 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017718 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018256 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013794 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011204 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010498 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012826 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008614 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007186 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008665 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.009259 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011855 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013794 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021167 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018239 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018401 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021807 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008889 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009796 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012021 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014009 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012241 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014297 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006925 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006523 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011855 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021167 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021403 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021807 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008211 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013857 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013065 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015101 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010710 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009679 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.020018 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.022037 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008768 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009431 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010880 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012067 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007329 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008820 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007546 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009101 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006732 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007492 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008211 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013857 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013065 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015101 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010710 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009679 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006536 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007606 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008547 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009796 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014009 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014297 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013999 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024253 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024605 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025777 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009547 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010692 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006925 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018239 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007476 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008889 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012021 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007809 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018401 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009262 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012241 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.006316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4463 %
Double Excitation Contribution (+/-): 0.7114 % / 1.8422 %
||T1||/||T2|| : 6.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.379862 |
| 2 3 | 2 1 | 41 | | 0.553155 |
| 3 2 | 1 1 | 25 | | 0.379862 |
| 3 2 | 2 1 | 26 | | 0.553156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006531 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006531 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007070 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007263 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007263 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007070 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008978 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016285 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016861 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016666 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007960 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011173 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012461 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.007905 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007258 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.007831 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.017003 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.018892 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007906 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008792 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012217 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018091 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.017072 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018695 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.013228 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020259 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007599 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008405 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011286 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013643 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010630 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012784 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007250 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006707 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014637 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015880 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007058 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007871 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006889 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007960 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011173 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012461 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007057 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006497 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007292 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023572 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012217 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018091 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018695 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020259 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008405 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013643 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012784 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006707 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008114 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023572 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015067 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013796 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015176 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015012 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014214 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006925 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007315 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008754 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008415 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010023 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010195 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011318 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007094 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006654 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008161 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006497 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007292 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008114 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015067 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015176 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014214 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.007905 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.012807 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021030 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.021734 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023686 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010081 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016857 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.016462 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014637 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015880 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007058 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007871 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006889 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007057 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.012807 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021030 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.021734 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023686 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010081 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016857 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.016462 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006925 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008754 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010023 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008978 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016285 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016861 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016666 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007258 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.007831 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.017003 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.018892 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007906 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008792 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010195 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011318 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007094 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006654 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008161 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013796 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.017072 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007599 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007315 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011286 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015012 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.013228 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008415 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010630 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.006392
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= 0.381123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376743 10.251695
2 0.381075 10.369575
Converged root to diff. 0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.769490522336028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6798 %
Double Excitation Contribution (+/-): 0.5792 % / 1.7409 %
||T1||/||T2|| : 6.4885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574182 |
| 2 3 | 2 1 | 41 | | -0.354576 |
| 3 2 | 1 1 | 25 | | 0.574182 |
| 3 2 | 2 1 | 26 | | -0.354576 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006803 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006803 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007394 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007506 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007506 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007394 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006305 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006318 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007365 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008320 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012573 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022662 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023354 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024588 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011076 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017124 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017716 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009773 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010941 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011224 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007267 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010721 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008943 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013052 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007590 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008971 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006404 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007628 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008104 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008703 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018997 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020974 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008414 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009076 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010517 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011672 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007084 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008535 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007309 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008826 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006564 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007310 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011076 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017124 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017716 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012593 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011224 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010721 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013052 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008971 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007628 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008104 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008703 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011110 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012593 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020027 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016948 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020390 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017179 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020901 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008338 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009483 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011380 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013623 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011703 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013958 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006484 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007169 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006305 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011110 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020027 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020390 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020901 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006581 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013062 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012901 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015108 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010948 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010010 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018997 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020974 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008414 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009076 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010517 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011672 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007084 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008535 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007309 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008826 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006564 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007310 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006581 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013062 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012901 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015108 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010948 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010010 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006318 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007365 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008320 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009483 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013623 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013958 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012573 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022662 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023354 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024588 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009773 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010941 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006484 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007169 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016948 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007267 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008338 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011380 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007590 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017179 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008943 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011703 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.006093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5629 %
Double Excitation Contribution (+/-): 0.6127 % / 1.8244 %
||T1||/||T2|| : 6.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.589092 |
| 2 3 | 2 1 | 41 | | -0.339759 |
| 3 2 | 1 1 | 25 | | -0.589092 |
| 3 2 | 2 1 | 26 | | 0.339759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007006 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007006 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007622 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007622 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007622 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007622 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006485 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006504 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007577 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008542 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013731 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023845 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024275 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025493 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011425 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017652 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018237 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009350 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010501 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011006 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007344 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010348 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009141 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012688 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007763 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008570 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006376 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007176 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008355 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008970 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.019560 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.021595 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008652 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009323 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010790 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011980 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007292 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008783 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007515 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009068 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006728 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007491 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011425 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017652 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018237 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013455 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011006 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010348 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012688 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008570 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007176 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008355 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008970 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011521 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013455 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020707 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017884 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021045 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018097 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021498 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008830 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009743 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.011950 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013939 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012223 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014278 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006880 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006485 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011521 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020707 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021045 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021498 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008108 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013677 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012916 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014964 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010669 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009666 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.019560 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.021595 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008652 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009323 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010790 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011980 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007292 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008783 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007515 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009068 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006728 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007491 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008108 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013677 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012916 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014964 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010669 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009666 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006504 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007577 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008542 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009743 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013939 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014278 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013731 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023845 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024275 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025493 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009350 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010501 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006880 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017884 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007344 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008830 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011950 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007763 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018097 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009141 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012223 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.006244
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376752 10.251937
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.773813642934670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6829 %
Double Excitation Contribution (+/-): 0.5783 % / 1.7387 %
||T1||/||T2|| : 6.4929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574180 |
| 2 3 | 2 1 | 41 | | -0.354594 |
| 3 2 | 1 1 | 25 | | 0.574180 |
| 3 2 | 2 1 | 26 | | -0.354594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006802 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006802 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007394 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007505 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007505 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007394 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006301 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006313 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007361 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008316 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012556 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022640 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023335 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024573 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011072 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017121 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017712 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009765 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010933 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011214 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007261 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010714 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008934 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013043 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007586 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008968 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006401 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007625 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008094 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008691 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018976 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020951 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008405 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009066 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010510 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011666 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007081 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008533 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007305 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008823 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006560 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007306 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011072 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017121 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017712 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012578 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011214 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010714 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013043 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008968 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007625 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008094 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008691 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011096 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012578 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020004 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016929 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020369 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017165 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020886 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008333 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009479 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011377 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013620 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011699 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013954 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006480 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007165 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006301 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011096 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020004 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020369 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020886 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006573 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013052 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012895 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015101 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010946 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010008 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018976 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020951 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008405 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009066 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010510 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011666 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007081 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008533 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007305 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008823 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006560 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007306 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006573 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013052 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012895 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015101 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010946 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010008 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006313 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007361 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008316 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009479 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013620 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013954 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012556 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022640 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023335 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024573 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009765 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010933 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006480 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007165 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016929 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007261 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008333 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011377 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007586 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017165 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008934 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011699 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.006089
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8322421755
Total MP2 energy: -107.1409180849
Total CC2 energy: -107.1443274230
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2368731 | 6.44565 | 51987.642 | 92.79 |
| ^1A1 | 2 | 0.3185589 | 8.66843 | 69915.595 | 92.77 |
| ^1A1 | 3 | 0.3529837 | 9.60518 | 77470.972 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2359765 | 6.42125 | 51790.864 | 97.19 |
| ^3A1 | 2 | 0.3158843 | 8.59565 | 69328.582 | 97.17 |
| ^3A1 | 3 | 0.3462608 | 9.42223 | 75995.451 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2827486 | 7.69398 | 62056.147 | 93.16 |
| ^1B1 | 2 | 0.3088822 | 8.40511 | 67791.803 | 92.76 |
| ^1B1 | 3 | 0.3640381 | 9.90598 | 79897.132 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2813868 | 7.65693 | 61757.270 | 97.61 |
| ^3B1 | 2 | 0.3077617 | 8.37462 | 67545.894 | 97.18 |
| ^3B1 | 3 | 0.3619788 | 9.84994 | 79445.153 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2827486 | 7.69398 | 62056.147 | 93.16 |
| ^1B2 | 2 | 0.3088822 | 8.40511 | 67791.803 | 92.76 |
| ^1B2 | 3 | 0.3640381 | 9.90598 | 79897.132 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2813868 | 7.65693 | 61757.270 | 97.61 |
| ^3B2 | 2 | 0.3077617 | 8.37462 | 67545.894 | 97.18 |
| ^3B2 | 3 | 0.3619788 | 9.84994 | 79445.153 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3529837 | 9.60517 | 77470.963 | 93.19 |
| ^1A2 | 2 | 0.3542327 | 9.63916 | 77745.089 | 93.38 |
| ^1A2 | 3 | 0.4323948 | 11.76606 | 94899.680 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3508661 | 9.54755 | 77006.218 | 97.65 |
| ^3A2 | 2 | 0.3539252 | 9.63080 | 77677.611 | 97.52 |
| ^3A2 | 3 | 0.4302998 | 11.70905 | 94439.899 | 97.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9074542955
2 ^1A1 -106.8257685278
3 ^1A1 -106.7913436978
1 ^3A1 -106.9083508829
2 ^3A1 -106.8284431587
3 ^3A1 -106.7980666675
1 ^1B1 -106.8615788120
2 ^1B1 -106.8354452401
3 ^1B1 -106.7802892991
1 ^3B1 -106.8629405923
2 ^3B1 -106.8365656810
3 ^3B1 -106.7823486679
1 ^1B2 -106.8615788120
2 ^1B2 -106.8354452401
3 ^1B2 -106.7802892991
1 ^3B2 -106.8629405923
2 ^3B2 -106.8365656810
3 ^3B2 -106.7823486679
1 ^1A2 -106.7913437378
2 ^1A2 -106.7900947281
3 ^1A2 -106.7119326600
1 ^3A2 -106.7934612753
2 ^3A2 -106.7904021814
3 ^3A2 -106.7140275785
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1443274230
Total CCSD energy: -107.1423891377
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2739866 | 7.45555 | 60133.104 | 95.49 |
| ^1A1 | 2 | 0.3578289 | 9.73702 | 78534.361 | 95.60 |
| ^1A1 | 3 | 0.3794594 | 10.32561 | 83281.705 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2713741 | 7.38446 | 59559.725 | 98.40 |
| ^3A1 | 2 | 0.3528855 | 9.60250 | 77449.421 | 98.46 |
| ^3A1 | 3 | 0.3687145 | 10.03323 | 80923.468 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3099054 | 8.43295 | 68016.373 | 95.41 |
| ^1B1 | 2 | 0.3457046 | 9.40710 | 75873.383 | 95.58 |
| ^1B1 | 3 | 0.3928196 | 10.68916 | 86213.932 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3060897 | 8.32913 | 67178.932 | 98.53 |
| ^3B1 | 2 | 0.3434623 | 9.34608 | 75381.262 | 98.47 |
| ^3B1 | 3 | 0.3898497 | 10.60835 | 85562.115 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3099054 | 8.43295 | 68016.373 | 95.41 |
| ^1B2 | 2 | 0.3457046 | 9.40710 | 75873.383 | 95.58 |
| ^1B2 | 3 | 0.3928196 | 10.68916 | 86213.932 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3060897 | 8.32913 | 67178.932 | 98.53 |
| ^3B2 | 2 | 0.3434623 | 9.34608 | 75381.262 | 98.47 |
| ^3B2 | 3 | 0.3898497 | 10.60835 | 85562.115 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3794584 | 10.32559 | 83281.486 | 95.48 |
| ^1A2 | 2 | 0.3808773 | 10.36420 | 83592.910 | 95.70 |
| ^1A2 | 3 | 0.4617975 | 12.56615 | 101352.825 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3755462 | 10.21913 | 82422.870 | 98.63 |
| ^3A2 | 2 | 0.3803370 | 10.34950 | 83474.326 | 98.55 |
| ^3A2 | 3 | 0.4592460 | 12.49672 | 100792.851 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8684025546
2 ^1A1 -106.7845602548
3 ^1A1 -106.7629297679
1 ^3A1 -106.8710150627
2 ^3A1 -106.7895036077
3 ^3A1 -106.7736746855
1 ^1B1 -106.8324837356
2 ^1B1 -106.7966845664
3 ^1B1 -106.7495695583
1 ^3B1 -106.8362993989
2 ^3B1 -106.7989268319
3 ^3B1 -106.7525394540
1 ^1B2 -106.8324837356
2 ^1B2 -106.7966845664
3 ^1B2 -106.7495695583
1 ^3B2 -106.8362993989
2 ^3B2 -106.7989268319
3 ^3B2 -106.7525394540
1 ^1A2 -106.7629307623
2 ^1A2 -106.7615118119
3 ^1A2 -106.6805916822
1 ^3A2 -106.7668429077
2 ^3A2 -106.7620521212
3 ^3A2 -106.6831431155
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1423891377
Total CC3 energy: -107.1505653945
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2713221 | 7.38305 | 59548.315 | 92.03 |
| ^1A1 | 2 | 0.3561342 | 9.69091 | 78162.432 | 92.21 |
| ^1A1 | 3 | 0.3799931 | 10.34014 | 83398.844 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2693755 | 7.33008 | 59121.095 | 96.95 |
| ^3A1 | 2 | 0.3521378 | 9.58216 | 77285.320 | 97.07 |
| ^3A1 | 3 | 0.3706758 | 10.08660 | 81353.925 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3094291 | 8.41999 | 67911.842 | 92.52 |
| ^1B1 | 2 | 0.3442459 | 9.36741 | 75553.242 | 92.29 |
| ^1B1 | 3 | 0.3933589 | 10.70384 | 86332.309 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3066547 | 8.34450 | 67302.921 | 97.47 |
| ^3B1 | 2 | 0.3424377 | 9.31820 | 75156.394 | 97.17 |
| ^3B1 | 3 | 0.3907535 | 10.63294 | 85760.483 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3094291 | 8.41999 | 67911.842 | 92.52 |
| ^1B2 | 2 | 0.3442459 | 9.36741 | 75553.242 | 92.29 |
| ^1B2 | 3 | 0.3933589 | 10.70384 | 86332.309 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3066547 | 8.34450 | 67302.921 | 97.47 |
| ^3B2 | 2 | 0.3424377 | 9.31820 | 75156.394 | 97.17 |
| ^3B2 | 3 | 0.3907535 | 10.63294 | 85760.483 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3799929 | 10.34013 | 83398.809 | 92.82 |
| ^1A2 | 2 | 0.3814697 | 10.38032 | 83722.921 | 93.01 |
| ^1A2 | 3 | 0.4620432 | 12.57283 | 101406.759 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3767518 | 10.25194 | 82687.451 | 97.68 |
| ^3A2 | 2 | 0.3810749 | 10.36957 | 83636.266 | 97.56 |
| ^3A2 | 3 | 0.4598560 | 12.51332 | 100926.716 | 97.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8792433064
2 ^1A1 -106.7944311477
3 ^1A1 -106.7705722965
1 ^3A1 -106.8811898630
2 ^3A1 -106.7984275644
3 ^3A1 -106.7798896352
1 ^1B1 -106.8411362732
2 ^1B1 -106.8063194922
3 ^1B1 -106.7572064501
1 ^3B1 -106.8439107200
2 ^3B1 -106.8081276630
3 ^3B1 -106.7598118771
1 ^1B2 -106.8411362732
2 ^1B2 -106.8063194922
3 ^1B2 -106.7572064501
1 ^3B2 -106.8439107200
2 ^3B2 -106.8081276630
3 ^3B2 -106.7598118771
1 ^1A2 -106.7705724591
2 ^1A2 -106.7690956942
3 ^1A2 -106.6885222015
1 ^3A2 -106.7738136429
2 ^3A2 -106.7694905223
3 ^3A2 -106.6907094345
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14988.994 1507.950
Date and time (Linux) : Wed Oct 9 17:13:10 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 9 minutes 51 seconds
Total wall time used in DALTON: 25 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 17:13:10 2019
Host name : nazare072.cluster
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