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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:12:14 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638
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 1.06 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.20 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
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:14 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.486537544 2.14D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.959116
@ MULPOP Li 0.78; F -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.659085923 7.01D-01 -1.73D-01 4 1 1 0
Virial theorem: -V/T = 1.992166
@ MULPOP Li 0.29; F -0.29;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.682519287 2.34D-01 -2.34D-02 4 1 1 0
Virial theorem: -V/T = 1.980970
@ MULPOP Li 0.31; F -0.31;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.687143916 5.71D-02 -4.62D-03 4 1 1 0
Virial theorem: -V/T = 1.984426
@ MULPOP Li 0.26; F -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.687824964 1.55D-02 -6.81D-04 4 1 1 0
Virial theorem: -V/T = 1.984185
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 6 -106.687891152 3.22D-03 -6.62D-05 4 1 1 0
Virial theorem: -V/T = 1.984223
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 7 -106.687893463 5.63D-04 -2.31D-06 4 1 1 0
Virial theorem: -V/T = 1.984239
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 8 -106.687893510 9.74D-05 -4.77D-08 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 9 -106.687893512 1.76D-05 -1.69D-09 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 10 -106.687893512 2.64D-06 -4.69D-11 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 11 -106.687893512 4.37D-07 -9.81D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.687893512214 4.37D-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 -26.13378125 -2.45171392 -1.40037325 -0.51513059 0.01372252
0.05894875 0.12039314 0.19559383 0.24050490 0.29744761
0.39848809 0.58306504 0.74927033 0.75702559 0.76921765
1.00119231 1.15029301 1.36648460 1.63386682 2.38955606
2.58871866 3.29404489 3.95603623 5.13349657
2 B1 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115
0.74550405 0.78094611 0.89192958 1.08244081 1.48232066
2.88326632 4.48887773 7.44392102 7.48003652 9.22381384
9.55313433
3 B2 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115
0.74550405 0.78094611 0.89192958 1.08244081 1.48232066
2.88326632 4.48887773 7.44392102 7.48003652 9.22381384
9.55313433
4 A2 0.24050490 0.75702559 0.76921765 2.58871866 7.44424586
9.12986955
E(LUMO) : 0.01372252 au (symmetry 1)
- E(HOMO) : -0.51513059 au (symmetry 1)
------------------------------------------
gap : 0.52885311 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.569 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.687893512214
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.898419828004
@ Final gradient norm: 0.000000436648
Date and time (Linux) : Wed Oct 9 17:12:14 2019
Host name : nazare065.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 0.9649 0.1806 -0.0367 0.0336 -0.0169 -0.0565
2 Li :s 0.0003 0.1521 -0.7775 1.2365 -0.2087 0.0967 -0.9388
3 Li :s 0.0046 -0.0648 0.2027 -0.4020 0.4681 -0.1836 -0.5541
4 Li :s 0.0003 -0.0761 0.3869 -0.6149 -1.2963 0.9496 2.7806
5 Li :pz 0.0057 0.0257 -0.6374 1.6716 0.0148 0.5226 0.9851
6 Li :pz -0.0032 -0.0171 0.3327 -0.9317 0.0170 -1.0040 0.4110
7 Li :pz -0.0021 -0.0088 0.2443 -0.6350 0.5114 1.0411 -0.9218
8 Li :dxx -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006
9 Li :dyy -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006
10 Li :dzz -0.0001 0.0061 -0.0140 0.0634 -0.0220 0.0311 0.0501
11 Li :dxx -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463
12 Li :dyy -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463
13 Li :dzz -0.0005 -0.0038 0.0310 -0.0808 0.0829 -0.1675 -0.4868
14 Li :fxxz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302
15 Li :fyyz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302
16 Li :fzzz 0.0001 0.0025 0.0008 -0.0047 0.0065 0.0240 -0.0416
17 F :s 0.9943 -0.0034 0.0028 0.0122 -0.0012 0.0057 0.0097
18 F :s -0.0184 0.1985 -0.9535 0.0564 0.0223 -0.0308 0.0355
19 F :s 0.0075 -0.0016 -0.0133 0.0311 -0.0051 0.0018 0.0069
20 F :s -0.0034 -0.0621 0.1792 -0.5144 0.0883 -0.1791 -0.2979
21 F :pz -0.0004 -0.1206 -0.0006 -0.9815 0.0324 -0.0476 0.0095
22 F :pz 0.0001 0.0117 0.0289 -0.0101 0.0002 -0.0139 0.0093
23 F :pz 0.0009 0.0251 -0.0119 0.0186 -0.0239 0.0569 0.1887
27 F :dxx 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095
28 F :dyy 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095
29 F :dzz 0.0029 0.0086 -0.0215 0.0377 -0.0005 -0.0019 0.0001
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0846 0.0000 0.0055 0.1434 -0.2011 -0.0083 -0.0000
2 Li :s 0.7241 0.0000 -0.2029 -0.3590 -0.7648 -0.2113 -0.0000
3 Li :s 0.5376 -0.0000 0.7823 -0.8789 0.6415 1.4586 0.0000
4 Li :s -1.4593 -0.0000 0.7865 -1.7434 1.1989 0.3068 0.0000
5 Li :pz -0.7390 -0.0000 1.9923 -0.0016 1.5253 0.1636 0.0000
6 Li :pz 1.9097 0.0000 -2.5285 -0.9615 -2.3032 -0.4568 -0.0000
7 Li :pz -0.4557 0.0000 -0.1961 0.3235 -0.1291 0.0510 -0.0000
8 Li :dxx -0.1052 0.1312 -0.2006 -0.0487 0.4056 -0.2493 0.6590
9 Li :dyy -0.1052 -0.1312 -0.2006 -0.0487 0.4056 -0.2493 -0.6590
10 Li :dzz -0.0253 -0.0000 0.1235 -0.2376 -0.0565 -0.0957 0.0000
11 Li :dxx 0.4037 -0.5877 0.0211 0.7536 -0.5078 -0.0664 -0.4135
12 Li :dyy 0.4037 0.5877 0.0211 0.7536 -0.5078 -0.0664 0.4135
13 Li :dzz -0.2171 -0.0000 -0.9421 0.8930 -0.0061 -0.4576 -0.0000
14 Li :fxxz -0.0909 0.0187 0.0344 0.1204 0.2832 0.4674 -0.2115
15 Li :fyyz -0.0909 -0.0187 0.0344 0.1204 0.2832 0.4674 0.2115
16 Li :fzzz -0.0968 -0.0000 0.0610 0.1520 0.3014 -0.3086 0.0000
17 F :s -0.0100 -0.0000 0.0321 -0.0213 0.0063 0.0115 0.0000
18 F :s -0.1382 -0.0000 0.2431 -0.1070 -0.2160 -0.0197 0.0000
19 F :s -0.0630 -0.0000 -0.0834 -0.0192 0.1577 0.0894 0.0000
20 F :s 0.3607 0.0000 -0.0041 0.6711 -1.3302 -0.1414 -0.0000
21 F :pz -0.0155 0.0000 0.2180 0.0135 0.1409 0.0811 -0.0000
22 F :pz 0.0630 -0.0000 -0.0635 0.0013 -0.1008 -0.0556 0.0000
23 F :pz 0.0275 0.0000 0.4170 -0.4194 -0.1339 0.8214 -0.0000
24 F :dxx -0.0046 0.0003 -0.0113 0.0006 0.0147 0.0070 0.0011
25 F :dyy -0.0046 -0.0003 -0.0113 0.0006 0.0147 0.0070 -0.0011
26 F :dzz -0.0059 -0.0000 -0.0074 -0.0014 0.0110 0.0065 0.0000
27 F :dxx -0.0464 -0.0091 -0.0506 -0.0277 0.1300 0.0833 0.0089
28 F :dyy -0.0464 0.0091 -0.0506 -0.0277 0.1300 0.0833 -0.0089
29 F :dzz -0.0533 -0.0000 -0.0818 0.0036 0.1116 0.0479 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000
2 Li :px 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000
3 Li :px 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000
4 Li :dxz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000
5 Li :dxz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000
6 Li :fxxx 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041
7 Li :fxyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124
8 Li :fxzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000
9 F :px -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000
10 F :px -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 0.0000
11 F :px 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000
13 F :dxz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0075 -8.6469 -8.4045 8.5747
2 Li :px 1.3563 3.8999 4.9200 -4.4666
3 Li :px -0.3773 3.5007 3.0987 -3.3007
4 Li :dxz -1.8683 -1.7396 -2.3035 1.6145
5 Li :dxz 0.5494 0.4240 -0.1370 -0.2277
6 Li :fxxx -0.2393 0.3746 0.0163 -0.1661
7 Li :fxyy -0.2393 0.3746 0.0163 -0.1661
8 Li :fxzz -0.8447 -0.3362 -0.9962 0.3123
9 F :px 0.2352 0.3684 -0.0782 0.3745
10 F :px -0.0110 0.2940 -1.6733 -0.1553
11 F :px 1.4497 1.4284 4.8958 -2.5436
12 F :dxz 0.0006 0.0195 0.0149 -0.0021
13 F :dxz -0.0573 -0.0136 0.0955 1.1898
14 F :fxxx -0.0018 -0.0216 0.1052 0.0221
15 F :fxyy -0.0018 -0.0216 0.1052 0.0221
16 F :fxzz 0.0005 -0.0200 0.1057 0.0144
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000
2 Li :py 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000
3 Li :py 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000
4 Li :dyz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000
5 Li :dyz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000
6 Li :fxxy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124
7 Li :fyyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041
8 Li :fyzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000
9 F :py -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000
10 F :py -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 -0.0000
11 F :py 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000
13 F :dyz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0075 -8.6469 -8.4045 8.5747
2 Li :py 1.3563 3.8999 4.9200 -4.4666
3 Li :py -0.3773 3.5007 3.0987 -3.3007
4 Li :dyz -1.8683 -1.7396 -2.3035 1.6145
5 Li :dyz 0.5494 0.4240 -0.1370 -0.2277
6 Li :fxxy -0.2393 0.3746 0.0163 -0.1661
7 Li :fyyy -0.2393 0.3746 0.0163 -0.1661
8 Li :fyzz -0.8447 -0.3362 -0.9962 0.3123
9 F :py 0.2352 0.3684 -0.0782 0.3745
10 F :py -0.0110 0.2940 -1.6733 -0.1553
11 F :py 1.4497 1.4284 4.8958 -2.5436
12 F :dyz 0.0006 0.0195 0.0149 -0.0021
13 F :dyz -0.0573 -0.0136 0.0955 1.1898
14 F :fxxy -0.0018 -0.0216 0.1052 0.0221
15 F :fyyy -0.0018 -0.0216 0.1052 0.0221
16 F :fyzz 0.0005 -0.0200 0.1057 0.0144
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2625 -1.3179 0.6042 -0.3817 0.0679 0.1433
2 Li :dxy 1.1754 0.8270 -0.3420 0.1528 -0.0430 -0.0557
3 Li :fxyz -0.0373 0.4231 0.9115 -0.3146 0.0072 0.1213
4 F :dxy -0.0006 -0.0022 0.0182 -0.0066 -0.0292 1.1740
5 F :dxy 0.0182 -0.0179 -0.0152 1.0893 0.0079 -0.6571
6 F :fxyz -0.0012 0.0014 0.0004 -0.0069 1.0007 0.0311
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 17:12:14 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1338
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4517
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -106.9545796806816611
Iter. 1: Coupled cluster CC2 energy : -106.9544602255844268
Iter. 2: Coupled cluster CC2 energy : -106.9570435696093540
Iter. 3: Coupled cluster CC2 energy : -106.9578048020753300
Iter. 4: Coupled cluster CC2 energy : -106.9577042822850643
Iter. 5: Coupled cluster CC2 energy : -106.9576989380324932
Iter. 6: Coupled cluster CC2 energy : -106.9577372659602332
Iter. 7: Coupled cluster CC2 energy : -106.9577390181145518
Iter. 8: Coupled cluster CC2 energy : -106.9577365586919768
Iter. 9: Coupled cluster CC2 energy : -106.9577367240589751
Iter. 10: Coupled cluster CC2 energy : -106.9577367399102599
Iter. 11: Coupled cluster CC2 energy : -106.9577367444334044
CC2 energy converged to within 0.10D-07 is -106.957736744433
Final 2-norm of the CC vector function: 5.32644627D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total MP2 energy: -106.9545796807
Total CC2 energy: -106.9577367444
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2266854568 6.1684250599
2 0.3073083248 8.3622848975
3 0.3553334884 9.6691160744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.731051287631217
@@ 1 2 -106.650428419617199
@@ 1 3 -106.602403256074012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9622 %
Double Excitation Contribution : 7.0378 %
||T1||/||T2|| : 3.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.820690 |
| 1 1 | 2 2 | 30 | | -0.284533 |
| 1 1 | 3 2 | 31 | | 0.349307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.072896 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.056839 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063084 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.056839 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9293 %
Double Excitation Contribution : 7.0707 %
||T1||/||T2|| : 3.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.222611 |
| 1 1 | 2 2 | 30 | | 0.849419 |
| 1 1 | 3 2 | 31 | | 0.283167 |
| 1 1 | 4 2 | 32 | | 0.207600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.089084 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.055712 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055811 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058931 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.055713 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055812 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5337 %
Double Excitation Contribution : 7.4663 %
||T1||/||T2|| : 3.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.442205 |
| 1 1 | 3 2 | 31 | | -0.810302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.075164 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056641 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062312 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056640 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054649
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253614764 6.1323977195
2 0.3044696113 8.2850395746
3 0.3546872242 9.6515303332
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.732375268067969
@@ 1 2 -106.653267133088193
@@ 1 3 -106.603049520190837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4343 %
Double Excitation Contribution (+/-): 0.8952 % / 1.6706 %
||T1||/||T2|| : 6.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.831218 |
| 1 1 | 2 2 | 30 | | -0.307720 |
| 1 1 | 3 2 | 31 | | 0.353616 |
| 1 1 | 4 2 | 32 | | -0.209671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.035797 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.032039 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.032040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2978 %
Double Excitation Contribution (+/-): 0.9479 % / 1.7543 %
||T1||/||T2|| : 6.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.248421 |
| 1 1 | 2 2 | 30 | | 0.849809 |
| 1 1 | 3 2 | 31 | | 0.296992 |
| 1 1 | 4 2 | 32 | | 0.216213 |
| 1 1 | 6 2 | 34 | | -0.215083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.038253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0220 %
Double Excitation Contribution (+/-): 1.0464 % / 1.9316 %
||T1||/||T2|| : 5.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.455548 |
| 1 1 | 3 2 | 31 | | -0.822965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.037142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034514
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994685728 8.1489543942
2 0.3109216340 8.4606080428
3 0.3798395087 10.3359588104
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.658268171600383
@@ 2 2 -106.646815110403480
@@ 2 3 -106.577897235696668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9206 %
Double Excitation Contribution : 7.0794 %
||T1||/||T2|| : 3.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864324 |
| 2 1 | 2 2 | 17 | | -0.392336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061970 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.056235 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.064527 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060016 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.055213 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063757 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.082123 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3857 %
Double Excitation Contribution : 6.6143 %
||T1||/||T2|| : 3.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.820641 |
| 1 2 | 2 1 | 32 | | -0.300421 |
| 1 2 | 3 1 | 33 | | 0.333656 |
| 1 2 | 4 1 | 34 | | -0.204044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067064 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.053530 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.071222 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.055267 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060265 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193273
Printed all double excitations greater than 0.051436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8896 %
Double Excitation Contribution : 7.1104 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.393639 |
| 2 1 | 2 2 | 17 | | 0.849356 |
| 2 1 | 4 2 | 19 | | 0.218829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.074260 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.063333 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.065128 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056997 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.062585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983393115 8.1182256293
2 0.3089716102 8.4075451960
3 0.3784621238 10.2984782592
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.659397432964411
@@ 2 2 -106.648765134201255
@@ 2 3 -106.579274620651148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.9068 % / 1.8005 %
||T1||/||T2|| : 5.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.875130 |
| 2 1 | 2 2 | 17 | | -0.412662 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.041562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7408 %
Double Excitation Contribution (+/-): 0.7004 % / 1.5588 %
||T1||/||T2|| : 6.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.825827 |
| 1 2 | 2 1 | 32 | | -0.323113 |
| 1 2 | 3 1 | 33 | | 0.335823 |
| 1 2 | 4 1 | 34 | | -0.228622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.033303 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.030104 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.030257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2364 %
Double Excitation Contribution (+/-): 0.9450 % / 1.8185 %
||T1||/||T2|| : 5.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.417842 |
| 2 1 | 2 2 | 17 | | 0.859674 |
| 2 1 | 4 2 | 19 | | 0.233961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033248
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994685728 8.1489543942
2 0.3109216340 8.4606080428
3 0.3798395087 10.3359588104
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.658268171600383
@@ 3 2 -106.646815110403480
@@ 3 3 -106.577897235696668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9206 %
Double Excitation Contribution : 7.0794 %
||T1||/||T2|| : 3.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864324 |
| 3 1 | 2 2 | 17 | | -0.392336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060016 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.055213 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063757 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061970 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.056235 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.064527 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.082123 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3857 %
Double Excitation Contribution : 6.6143 %
||T1||/||T2|| : 3.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.820641 |
| 1 3 | 2 1 | 38 | | -0.300421 |
| 1 3 | 3 1 | 39 | | 0.333656 |
| 1 3 | 4 1 | 40 | | -0.204044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.055267 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060322 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067064 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.053530 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.071222 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193273
Printed all double excitations greater than 0.051436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8896 %
Double Excitation Contribution : 7.1104 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.393639 |
| 3 1 | 2 2 | 17 | | 0.849356 |
| 3 1 | 4 2 | 19 | | 0.218829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.074260 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056997 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.062585 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.063333 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.065128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2983393115 8.1182256293
2 0.3089716102 8.4075451960
3 0.3784621238 10.2984782592
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.659397432964411
@@ 3 2 -106.648765134201255
@@ 3 3 -106.579274620651148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.9068 % / 1.8005 %
||T1||/||T2|| : 5.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.875130 |
| 3 1 | 2 2 | 17 | | -0.412662 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.041562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7408 %
Double Excitation Contribution (+/-): 0.7004 % / 1.5588 %
||T1||/||T2|| : 6.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.825827 |
| 1 3 | 2 1 | 38 | | -0.323113 |
| 1 3 | 3 1 | 39 | | 0.335823 |
| 1 3 | 4 1 | 40 | | -0.228622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.030257 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.033303 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.030104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2364 %
Double Excitation Contribution (+/-): 0.9450 % / 1.8185 %
||T1||/||T2|| : 5.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.417842 |
| 3 1 | 2 2 | 17 | | 0.859674 |
| 3 1 | 4 2 | 19 | | 0.233961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033248
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3816441375 10.3850652566
2 0.3829233386 10.4198740886
3 0.4404298392 11.9847055717
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.576092606948038
@@ 4 2 -106.574813405871197
@@ 4 3 -106.517306905244553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3725 %
Double Excitation Contribution : 6.6275 %
||T1||/||T2|| : 3.7535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.611851 |
| 2 3 | 2 1 | 29 | | -0.282246 |
| 3 2 | 1 1 | 13 | | 0.611825 |
| 3 2 | 2 1 | 14 | | -0.282232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012132 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012132 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013677 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013397 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013397 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013678 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.021060 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023236 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023262 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035604 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.031181 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024961 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016108 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022066 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015683 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.012194 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011549 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048904 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.017367 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029578 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017375 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.021138 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014465 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015979 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042434 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.038553 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043245 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.021508 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030997 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.027537 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.017252 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012632 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012306 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019321 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014088 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.020163 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013738 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010581 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010987 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012430 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.016012 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017789 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013664 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010986 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012430 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.016012 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017789 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013663 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027757 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047770 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.043495 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.049381 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013244 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020899 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.021066 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023240 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011550 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048904 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017369 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029580 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017376 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.021139 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047769 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043496 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049385 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023264 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035605 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031182 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017253 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012633 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013245 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020900 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.016110 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022069 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015684 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012194 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014465 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015979 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024963 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042434 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.038553 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043248 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021509 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.030999 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027538 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027759 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012306 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019322 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.014090 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.020165 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013739 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.193259
Printed all double excitations greater than 0.010298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5358 %
Double Excitation Contribution : 6.4642 %
||T1||/||T2|| : 3.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.614236 |
| 2 3 | 2 1 | 29 | | -0.278987 |
| 3 2 | 1 1 | 13 | | -0.614125 |
| 3 2 | 2 1 | 14 | | 0.278936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012185 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012187 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013736 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013736 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013738 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013738 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.021178 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023365 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023346 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035717 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.031300 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024628 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.015220 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021315 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.015421 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.011998 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011608 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.049150 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.017447 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029706 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017454 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.021231 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.014525 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.016042 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042245 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.038603 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043453 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.021652 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.031300 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.027757 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017018 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012475 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011517 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.018198 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.013806 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019699 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013940 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010614 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011033 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012487 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.016081 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017865 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013720 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011030 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012484 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.016078 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017863 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013719 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024627 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046684 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.043352 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049346 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.018197 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.021185 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023372 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011611 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.049157 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017450 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029713 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017459 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.021235 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046693 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043358 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049353 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023351 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035725 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031306 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017022 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012477 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018203 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015224 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021318 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015423 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012001 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014528 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.016044 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024634 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042252 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.038608 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043460 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021657 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.031307 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027763 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024634 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011519 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.018203 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013809 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019701 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013942 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.010170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0538 %
Double Excitation Contribution : 6.9462 %
||T1||/||T2|| : 3.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.959342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.084524 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.059152 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.064557 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.058479 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.070536 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.064557 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.058479 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.070536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192929
Printed all double excitations greater than 0.052711
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3795462815 10.3279796925
2 0.3826531483 10.4125218369
3 0.4408714313 11.9967219033
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.578190462889893
@@ 4 2 -106.575083596155721
@@ 4 3 -106.516865313168367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6590 %
Double Excitation Contribution (+/-): 0.7306 % / 1.6104 %
||T1||/||T2|| : 6.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.615048 |
| 2 3 | 2 1 | 29 | | -0.302843 |
| 3 2 | 1 1 | 13 | | 0.615004 |
| 3 2 | 2 1 | 14 | | -0.302821 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006719 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006865 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006866 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006720 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009385 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010541 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010545 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011622 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011664 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017917 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015671 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010626 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008184 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011328 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008510 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.006597 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022673 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024468 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008263 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008698 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014166 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014822 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008242 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008695 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009484 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010590 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007142 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007253 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007549 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008013 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014829 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020365 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016842 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019034 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019486 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021536 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010338 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010786 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.014751 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015603 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013146 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013839 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008562 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009215 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006449 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006727 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008458 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007097 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008402 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010300 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007569 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007467 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006230 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007814 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008026 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006132 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008917 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006640 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006852 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006229 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007814 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008026 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006132 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008917 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006640 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006852 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012027 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023037 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021511 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024610 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009317 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009387 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010544 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010546 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011624 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022674 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024468 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008264 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008699 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.014168 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014824 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008243 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008696 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010591 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023038 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021512 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024612 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011666 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017919 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015672 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008563 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009215 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006450 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006727 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009318 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008185 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011329 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008511 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006597 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007143 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007254 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007549 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008013 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010628 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020366 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019035 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021538 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010788 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015605 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013840 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012028 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014829 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008458 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007097 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010301 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007468 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016843 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019488 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008403 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010340 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014753 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007570 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.006120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5473 %
Double Excitation Contribution (+/-): 0.7616 % / 1.6910 %
||T1||/||T2|| : 6.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.626346 |
| 2 3 | 2 1 | 29 | | -0.286351 |
| 3 2 | 1 1 | 13 | | -0.626308 |
| 3 2 | 2 1 | 14 | | 0.286333 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006859 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006859 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006860 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006860 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009616 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010794 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010808 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011908 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011936 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018317 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016017 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011120 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008112 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011065 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008138 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006267 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023215 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025052 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008455 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008894 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014469 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015144 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008433 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008897 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009695 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010823 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007295 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007406 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007702 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008179 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015637 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021062 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017599 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019564 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.020246 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022012 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010766 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011002 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015183 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015850 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013488 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014091 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008110 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008735 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006401 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008539 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.006786 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008503 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009974 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007472 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006926 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006365 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007978 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008197 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009107 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006775 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006995 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006364 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007978 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008197 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009107 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006775 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006994 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013986 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024270 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022210 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025295 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006374 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010132 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009618 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010797 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010809 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011910 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.023216 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.025053 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008456 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008895 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.014471 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015145 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008433 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008898 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009695 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010824 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024270 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022211 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025298 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011937 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018318 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016018 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008111 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008736 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006401 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006375 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010133 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008112 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011066 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008139 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006267 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007295 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007406 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007703 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008179 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011121 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021062 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019565 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022014 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011003 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015851 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014091 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013986 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015637 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008540 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006787 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009975 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006926 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017600 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.020248 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008503 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010767 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.015184 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007472 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.006264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2585 %
Double Excitation Contribution (+/-): 0.9449 % / 1.7967 %
||T1||/||T2|| : 5.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.980248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.043032 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.036050 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.036050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033115
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.9577367444334044
Iter. 1: Coupled cluster CCSD energy : -106.9501512173749802
Iter. 2: Coupled cluster CCSD energy : -106.9526285549692233
Iter. 3: Coupled cluster CCSD energy : -106.9537736765602034
Iter. 4: Coupled cluster CCSD energy : -106.9536749544262904
Iter. 5: Coupled cluster CCSD energy : -106.9536406513166895
Iter. 6: Coupled cluster CCSD energy : -106.9536370665644256
Iter. 7: Coupled cluster CCSD energy : -106.9536304594060567
Iter. 8: Coupled cluster CCSD energy : -106.9536299897016960
Iter. 9: Coupled cluster CCSD energy : -106.9536315293362776
Iter. 10: Coupled cluster CCSD energy : -106.9536316207657904
Iter. 11: Coupled cluster CCSD energy : -106.9536317864546220
Iter. 12: Coupled cluster CCSD energy : -106.9536318553946472
Iter. 13: Coupled cluster CCSD energy : -106.9536318413180993
Iter. 14: Coupled cluster CCSD energy : -106.9536318166964008
Iter. 15: Coupled cluster CCSD energy : -106.9536318164983015
CCSD energy converged to within 0.10D-07 is -106.953631816498
Final 2-norm of the CC vector function: 1.09382701D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9577367444
Total CCSD energy: -106.9536318165
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605905911 7.0910306961
2 0.3440705836 9.3626368463
3 0.3970653271 10.8046971722
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.693041225390800
@@ 1 2 -106.609561232876587
@@ 1 3 -106.556566489398548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution : 4.4524 %
||T1||/||T2|| : 4.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.804498 |
| 1 1 | 2 2 | 30 | | -0.315299 |
| 1 1 | 3 2 | 31 | | 0.362764 |
| 1 1 | 4 2 | 32 | | -0.231028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.050232 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.043007 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.044593 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.044593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6372 %
Double Excitation Contribution : 4.3628 %
||T1||/||T2|| : 4.6820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.251150 |
| 1 1 | 2 2 | 30 | | 0.823700 |
| 1 1 | 3 2 | 31 | | 0.330114 |
| 1 1 | 4 2 | 32 | | 0.224986 |
| 1 1 | 6 2 | 34 | | -0.211439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.061188 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.043206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.492257 |
| 1 1 | 3 2 | 31 | | -0.786960 |
| 1 1 | 4 2 | 32 | | 0.204749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.049510 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.042507 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.042976 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.042976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558806465 6.9628665825
2 0.3387172207 9.2169644315
3 0.3947583955 10.7419223711
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.697751170047866
@@ 1 2 -106.614914595781528
@@ 1 3 -106.558873420958335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4742 %
Double Excitation Contribution (+/-): 0.4395 % / 1.0863 %
||T1||/||T2|| : 8.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.802566 |
| 1 1 | 2 2 | 30 | | -0.340684 |
| 1 1 | 3 2 | 31 | | 0.367745 |
| 1 1 | 4 2 | 32 | | -0.244475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005471 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005351 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.009666 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.006806 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006002 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007232 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006453 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.007023 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.010513 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.008759 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009876 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.007136 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006452 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.023623 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.009475 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021045 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.011877 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012641 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.010736 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012709 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.006691 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.009389 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008604 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.005602 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.005309 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.005044 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.009814 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.009751 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005508 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005350 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.006675 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006717 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005932 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.008422 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006963 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.008878 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014173 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018056 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.013598 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.016466 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.018142 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.022735 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009302 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012107 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015765 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.019405 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.012512 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.015640 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005319 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006253 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005163 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007403 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.005722 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.007224 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006776 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.009206 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005505 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006179 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007872 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.005456 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.006832 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006289 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008699 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005251 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006683 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.008911 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.011621 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008169 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009953 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006500 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005227 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.004994 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006793 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | 0.005997 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.008422 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006963 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.008878 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014173 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018056 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.013598 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.016466 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.018142 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.022734 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009302 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012107 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015765 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.019405 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.012512 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.015640 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005319 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006253 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005163 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007403 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.005722 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.007225 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006776 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.009206 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005505 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006179 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007872 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.005456 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.006832 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006289 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008699 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005251 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006683 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.008911 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.011621 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008169 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009953 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006500 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005227 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.004994 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006793 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | 0.005997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4937 %
Double Excitation Contribution (+/-): 0.4464 % / 1.0599 %
||T1||/||T2|| : 8.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.272988 |
| 1 1 | 2 2 | 30 | | 0.805075 |
| 1 1 | 3 2 | 31 | | 0.353208 |
| 1 1 | 4 2 | 32 | | 0.225582 |
| 1 1 | 6 2 | 34 | | -0.269321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | -0.005396 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009607 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.007286 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.006096 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.007030 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006370 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.007128 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.010190 |
| 1 1 1 1 | 2 12 2 1 | 30 12 | (-) 447 | 0.004910 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009007 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.009169 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.006967 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.010577 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010387 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.007560 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.007339 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.023518 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008893 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | -0.004996 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.020828 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.015357 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013353 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.009862 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.011435 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006660 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011460 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.009367 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.005847 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005899 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005546 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006105 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005764 |
| 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | 0.005912 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | -0.006188 |
| 2 1 2 1 | 8 2 1 1 | 64 2 | (-) 2018 | -0.004934 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008506 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005477 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006437 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.005389 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005485 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.006886 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.008016 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005760 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006754 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005286 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007280 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008477 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014122 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016461 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.014813 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017958 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.016307 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.019852 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011144 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013867 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013562 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017158 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.014191 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.016999 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | 0.005372 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | 0.006228 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006409 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007634 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.006874 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007431 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007938 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009476 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005359 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006732 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.008083 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005937 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007148 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005912 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005115 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.005940 |
| 2 1 2 1 | 7 6 1 2 | 63 34 | (-) 1987 | 0.005030 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005262 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006191 |
| 3 1 3 1 | 8 2 1 1 | 79 2 | (-) 3083 | -0.004934 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008506 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005477 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006438 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.005389 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005485 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.006886 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.008017 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005760 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006754 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005286 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007280 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008477 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014122 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016460 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.014813 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017958 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.016307 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.019852 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011144 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013867 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013562 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017158 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.014191 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.016999 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | 0.005372 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | 0.006228 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006408 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007634 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.006874 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007431 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007938 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009476 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005359 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006732 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.008083 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005937 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007148 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005912 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005115 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.005940 |
| 3 1 3 1 | 7 6 1 2 | 78 34 | (-) 3037 | 0.005030 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005262 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.004909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5063 %
Double Excitation Contribution (+/-): 0.4582 % / 1.0355 %
||T1||/||T2|| : 8.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.446207 |
| 1 1 | 3 2 | 31 | | -0.657900 |
| 1 1 | 4 2 | 32 | | 0.199385 |
| 2 2 | 1 1 | 57 | | 0.283237 |
| 2 2 | 2 1 | 58 | | -0.198696 |
| 3 3 | 1 1 | 72 | | 0.285190 |
| 3 3 | 2 1 | 73 | | -0.199978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.005253 |
| 1 1 1 1 | 13 3 2 1 | 41 3 | (+) 823 | 0.007877 |
| 1 1 1 1 | 16 3 2 1 | 44 3 | (-) 949 | -0.005513 |
| 1 1 1 1 | 18 3 2 1 | 46 3 | (+) 1038 | 0.004963 |
| 1 1 1 1 | 18 3 2 1 | 46 3 | (-) 1038 | 0.005881 |
| 1 1 1 1 | 3 4 2 1 | 31 4 | (-) 469 | 0.005363 |
| 1 1 1 1 | 3 6 2 1 | 31 6 | (-) 471 | -0.006021 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.005708 |
| 1 1 1 1 | 3 8 2 1 | 31 8 | (-) 473 | 0.008573 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.005043 |
| 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | 0.007348 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.005048 |
| 1 1 1 1 | 3 15 2 1 | 31 15 | (-) 480 | -0.008038 |
| 1 1 1 1 | 3 19 2 1 | 31 19 | (-) 484 | 0.005878 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007113 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.008343 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.014950 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.011924 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.008306 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.007401 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005395 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.006488 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.007004 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.020309 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007470 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.017250 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.010342 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.010448 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.008705 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.010336 |
| 1 1 1 1 | 20 3 2 2 | 48 31 | (-) 1159 | 0.005516 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.005873 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005083 |
| 2 1 2 1 | 10 3 1 1 | 66 3 | (-) 2148 | 0.006860 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006292 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010296 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007907 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009106 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009618 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.010823 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010684 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.006504 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.007706 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.008186 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.009611 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.007809 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.009237 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | 0.005157 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.008498 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011007 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.015651 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.011563 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013760 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.014107 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.018689 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (+) 1984 | 0.007938 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | 0.010009 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.012561 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.015695 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.010485 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.013084 |
| 2 1 2 1 | 11 3 1 2 | 67 31 | (-) 2242 | -0.005168 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005749 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.004931 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006165 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007090 |
| 2 1 2 1 | 4 7 1 2 | 60 35 | (-) 1805 | -0.005533 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005237 |
| 3 1 3 1 | 10 3 1 1 | 81 3 | (-) 3243 | 0.006860 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006306 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010305 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007896 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009107 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009615 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.010826 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010680 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.006504 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.007706 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.008187 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.009610 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.007808 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.009237 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | 0.005149 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.008507 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011001 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.015659 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.011563 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013760 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.014105 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.018692 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (+) 3034 | 0.007938 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | 0.010009 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.012561 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.015695 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.010485 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.013085 |
| 3 1 3 1 | 11 3 1 2 | 82 31 | (-) 3352 | -0.005168 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005749 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.004930 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006208 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007140 |
| 3 1 3 1 | 4 7 1 2 | 75 35 | (-) 2810 | -0.005536 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005273 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.004938 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.006496 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.008526 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007905 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.006903 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.004930 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.005560 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.005425 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.007120 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.005745 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.005213 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006848 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006654 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005096 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005987 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.005335 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.007145 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.007493 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.005943 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.005778 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.005259 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.006888 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.006709 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005966 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005130 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006030 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.005372 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.004973 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.006543 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008586 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.004899 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007960 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.006952 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.004965 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.005597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.004889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334247311 9.0729484631
2 0.3367007923 9.1620946224
3 0.4166337059 11.3371798464
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.620207085396743
@@ 2 2 -106.616931024223106
@@ 2 3 -106.536998110584733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6624 %
Double Excitation Contribution : 4.3376 %
||T1||/||T2|| : 4.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.379573 |
| 2 1 | 1 2 | 16 | | 0.728364 |
| 2 1 | 2 2 | 17 | | -0.419976 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.046503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4910 %
Double Excitation Contribution : 4.5090 %
||T1||/||T2|| : 4.6020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.713164 |
| 1 2 | 2 1 | 32 | | -0.291087 |
| 1 2 | 3 1 | 33 | | 0.303983 |
| 1 2 | 4 1 | 34 | | -0.204763 |
| 2 1 | 1 2 | 16 | | 0.400572 |
| 2 1 | 2 2 | 17 | | -0.210127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.051081 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.042961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.484334 |
| 2 1 | 2 2 | 17 | | 0.791316 |
| 2 1 | 4 2 | 19 | | 0.243463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.048232 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.045483 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.042695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306782749 8.9982135894
2 0.3326431584 9.0516807888
3 0.4148400380 11.2883716607
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.622953541552945
@@ 2 2 -106.620988658070502
@@ 2 3 -106.538791778462723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3691 % / 1.0826 %
||T1||/||T2|| : 8.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.649896 |
| 1 2 | 2 1 | 32 | | -0.280863 |
| 1 2 | 3 1 | 33 | | 0.287527 |
| 1 2 | 4 1 | 34 | | -0.215770 |
| 2 1 | 1 2 | 16 | | -0.478545 |
| 2 1 | 2 2 | 17 | | 0.297825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.004994 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.005026 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.006183 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.005684 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.005210 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005615 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.006132 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.010180 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.008452 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.010335 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.009789 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.012689 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.006338 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.007837 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.008556 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.010778 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.008351 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.009649 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.005229 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.008792 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.010300 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.008767 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.010268 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.010493 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.012582 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.006210 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.007742 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.008724 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.010723 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.007906 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.009590 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009077 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.007732 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.006114 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.005628 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.005363 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.008380 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.006993 |
| 2 1 1 1 | 9 13 2 2 | 24 41 | (-) 2584 | -0.004960 |
| 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.005493 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.007501 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.008533 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.017004 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016214 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021945 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.010472 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.019258 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015398 |
| 2 1 1 1 | 8 14 2 2 | 23 42 | (-) 2647 | -0.005001 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.005677 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.007168 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.011574 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.014549 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.010819 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.013083 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.006878 |
| 2 1 1 1 | 3 15 2 2 | 18 43 | (-) 2706 | -0.005035 |
| 2 1 1 1 | 1 17 1 2 | 1 45 | (-) 2817 | -0.006129 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.004958 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.006792 |
| 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.005079 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007018 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009061 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.006275 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.007639 |
| 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.006113 |
| 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006100 |
| 2 1 1 1 | 8 18 2 2 | 23 46 | (-) 2903 | 0.004873 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.005309 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.006270 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.015400 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.005145 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.012556 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.008122 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.007695 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.006066 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.007061 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.005437 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.006899 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.005052 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.005429 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.005441 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.006504 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.004847 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.005866 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.006848 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.008200 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.005701 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.006877 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.005426 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008261 |
| 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006552 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.005850 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.006478 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.015566 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.005860 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.014712 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.018193 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006946 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.008439 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.012381 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.015129 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.009711 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.011978 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.006940 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006988 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008878 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.007905 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.006781 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.005991 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.005847 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.005581 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007405 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (+) 2745 | 0.004895 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.006171 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | (-) 2746 | 0.005344 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.005947 |
| 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.005711 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.007427 |
| 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.005903 |
| 1 1 2 1 | 7 18 1 2 | 37 46 | (-) 2917 | -0.005077 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.013297 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.005700 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.004850 |
| 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.005840 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010965 |
| 1 1 2 1 | 7 28 1 2 | 37 56 | (+) 3557 | 0.004950 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.012282 |
| 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006230 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.008714 |
| 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006120 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007492 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006520 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010160 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.009282 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.006836 |
| 2 2 1 2 | 9 4 1 1 | 9 60 | (+) 3785 | 0.005256 |
| 1 2 2 2 | 27 1 1 1 | 57 57 | (+) 3641 | -0.004931 |
| 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.004991 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.007908 |
| 4 2 3 2 | 1 5 1 1 | 59 61 | (+) 3899 | -0.006714 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.007908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.004819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0621 %
||T1||/||T2|| : 8.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.464189 |
| 1 2 | 2 1 | 32 | | -0.210974 |
| 2 1 | 1 2 | 16 | | 0.681181 |
| 2 1 | 2 2 | 17 | | -0.392593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.007230 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.007206 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.005712 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.006333 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.008801 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.007994 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.007478 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007974 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.005105 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.005921 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.006582 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009108 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.014270 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.011430 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.014587 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.014348 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017925 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009033 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.011170 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012765 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.015414 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.011143 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.013642 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005191 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.006427 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.007456 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012551 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.014687 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.012515 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.014634 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014975 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017951 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008865 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.011016 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012463 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.015348 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.011274 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.013618 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005191 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011492 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.010165 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.005421 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.005839 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.005165 |
| 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006056 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.007657 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007470 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.007417 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.010839 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.005061 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.005387 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.005313 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.011688 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.011361 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.015502 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.007445 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.013698 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.010926 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.005134 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.008299 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.010414 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.007741 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.009364 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.005038 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.006234 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.005252 |
| 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.005168 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.005976 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.005993 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.005795 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.008136 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.021723 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007566 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.017873 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.011589 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.010890 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.008639 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.010134 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.005603 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005068 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.005789 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008063 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009330 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.005496 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.007010 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.007233 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.008626 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.006391 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.007721 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009115 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.010900 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.005600 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.007605 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009203 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.005711 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.007036 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.005923 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.011023 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.004861 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.010552 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.013014 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.004969 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.006030 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.008879 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.010830 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.006941 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.008546 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.005037 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.006474 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.005875 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.005047 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.005569 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.008552 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.007364 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.008896 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.006228 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.005405 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.006843 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.006304 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.005268 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.005658 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.005658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4670 %
Double Excitation Contribution (+/-): 0.4422 % / 1.0909 %
||T1||/||T2|| : 8.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.520356 |
| 2 1 | 2 2 | 17 | | 0.799331 |
| 2 1 | 4 2 | 19 | | 0.260620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.005512 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.005506 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.006812 |
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 132 | 0.007038 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.008402 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.005047 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.006705 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006270 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.006017 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.006064 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.005056 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.017136 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.012135 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.010182 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.011868 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.013047 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.013511 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.007440 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.009091 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.009256 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.011575 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009296 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011194 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.005049 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.005755 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009613 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.011060 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.010305 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.011814 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.011032 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.013231 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.007451 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.009049 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.009207 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.011489 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009312 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011123 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.024636 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008908 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.020870 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.012319 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.012508 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.010392 |
| 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.012171 |
| 2 1 1 1 | 1 23 2 1 | 16 23 | (-) 1424 | 0.006515 |
| 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.010359 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.015420 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.014514 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.016544 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.013844 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.021463 |
| 2 1 1 1 | 8 26 1 1 | 8 26 | (-) 1608 | -0.007104 |
| 2 1 1 1 | 12 26 1 1 | 12 26 | (+) 1612 | -0.005270 |
| 2 1 1 1 | 12 26 1 1 | 12 26 | (-) 1612 | 0.006620 |
| 2 1 1 1 | 6 26 2 1 | 21 26 | (-) 1621 | -0.005486 |
| 2 1 1 1 | 8 26 2 1 | 23 26 | (+) 1623 | 0.005957 |
| 2 1 1 1 | 8 26 2 1 | 23 26 | (-) 1623 | -0.007468 |
| 2 1 1 1 | 12 26 2 1 | 27 26 | (+) 1627 | -0.005346 |
| 2 1 1 1 | 12 26 2 1 | 27 26 | (-) 1627 | 0.006407 |
| 1 1 2 1 | 28 2 1 1 | 58 2 | (-) 122 | -0.004988 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.008407 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.006708 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.017535 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.005584 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.013800 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009955 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.008715 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.006441 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007633 |
| 1 1 2 1 | 6 22 1 1 | 36 22 | (-) 1380 | -0.006642 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (+) 1382 | -0.005371 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.007154 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (+) 1384 | 0.005480 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.010342 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.009333 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.008528 |
| 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | 0.009502 |
| 1 1 2 1 | 20 22 1 1 | 50 22 | (+) 1394 | 0.006004 |
| 1 1 2 1 | 21 22 1 1 | 51 22 | (-) 1395 | -0.006911 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.009977 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.012161 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.015186 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.018573 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.012634 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.015309 |
| 1 1 2 1 | 5 23 1 1 | 35 23 | (+) 1443 | 0.005320 |
| 1 1 2 1 | 5 23 1 1 | 35 23 | (-) 1443 | -0.005958 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | -0.007460 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.008635 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.014717 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.017377 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.013852 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.016368 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.018039 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.021674 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.009490 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.012067 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.015130 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.018450 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | 0.012471 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.015288 |
| 1 1 2 1 | 20 23 1 1 | 50 23 | (+) 1458 | 0.005127 |
| 1 1 2 1 | 20 23 1 1 | 50 23 | (-) 1458 | -0.005965 |
| 1 1 2 1 | 16 25 1 1 | 46 25 | (-) 1582 | 0.006547 |
| 1 1 2 1 | 22 25 1 1 | 52 25 | (-) 1588 | 0.006354 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.007496 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.009655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004953
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334247311 9.0729484631
2 0.3367007923 9.1620946224
3 0.4166337059 11.3371798464
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.620207085396757
@@ 3 2 -106.616931024223121
@@ 3 3 -106.536998110584733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6624 %
Double Excitation Contribution : 4.3376 %
||T1||/||T2|| : 4.6962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.379573 |
| 3 1 | 1 2 | 16 | | 0.728364 |
| 3 1 | 2 2 | 17 | | -0.419976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.046503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4910 %
Double Excitation Contribution : 4.5090 %
||T1||/||T2|| : 4.6020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.713164 |
| 1 3 | 2 1 | 38 | | -0.291087 |
| 1 3 | 3 1 | 39 | | 0.303983 |
| 1 3 | 4 1 | 40 | | -0.204763 |
| 3 1 | 1 2 | 16 | | 0.400572 |
| 3 1 | 2 2 | 17 | | -0.210127 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.051081 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.042961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.484334 |
| 3 1 | 2 2 | 17 | | 0.791316 |
| 3 1 | 4 2 | 19 | | 0.243463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.048232 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.042695 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306782749 8.9982135894
2 0.3326431584 9.0516807888
3 0.4148400380 11.2883716607
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.622953541552945
@@ 3 2 -106.620988658070502
@@ 3 3 -106.538791778462738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3691 % / 1.0826 %
||T1||/||T2|| : 8.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.649896 |
| 1 3 | 2 1 | 38 | | -0.280863 |
| 1 3 | 3 1 | 39 | | 0.287527 |
| 1 3 | 4 1 | 40 | | -0.215770 |
| 3 1 | 1 2 | 16 | | -0.478545 |
| 3 1 | 2 2 | 17 | | 0.297825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.005026 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.004994 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.006183 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.005684 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.005210 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005615 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.005229 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.010300 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.010268 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.012582 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.007742 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.010723 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.009590 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.006132 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.010180 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.008452 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.010335 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.009789 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.012689 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.006338 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.007837 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.008556 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.010778 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.008351 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.009649 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009077 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.007732 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.006504 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.005866 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.008200 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.006993 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.007908 |
| 3 1 1 1 | 13 21 2 2 | 28 49 | (-) 3100 | -0.004960 |
| 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.005493 |
| 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006230 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.008714 |
| 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006120 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007492 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.007168 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.014549 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.013083 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.018193 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.008439 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.015129 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.011978 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.006878 |
| 3 1 1 1 | 7 23 2 2 | 22 51 | (-) 3222 | -0.005035 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.007639 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.007427 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006520 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010160 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.009282 |
| 3 1 1 1 | 5 25 2 2 | 20 53 | (-) 3348 | -0.006129 |
| 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.005903 |
| 3 1 1 1 | 11 26 2 2 | 26 54 | (-) 3418 | -0.005077 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.006877 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.005426 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.007501 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.008533 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.017004 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016214 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021945 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013297 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.005700 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.005309 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.006270 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.015400 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.005145 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.012556 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.008122 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.007695 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.006066 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.007061 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.006114 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.005628 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.005363 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.008380 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.005437 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.006899 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.005052 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.005429 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008261 |
| 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006552 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.005850 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.006478 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.015566 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.005860 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.012282 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.010472 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.019258 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015398 |
| 1 1 3 1 | 6 22 1 2 | 42 50 | (-) 3178 | -0.005001 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.005991 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.005847 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007405 |
| 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.006171 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | (-) 3247 | 0.005344 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.006940 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006988 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008878 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.007905 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.006781 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.005947 |
| 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.005711 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.006792 |
| 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.005079 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009061 |
| 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.006113 |
| 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006100 |
| 1 1 3 1 | 6 26 1 2 | 42 54 | (-) 3434 | 0.004873 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.004850 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.006836 |
| 3 2 1 2 | 13 12 1 1 | 13 68 | (+) 4301 | 0.005256 |
| 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.005840 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010965 |
| 1 2 3 2 | 5 8 1 1 | 41 64 | (+) 4073 | 0.004950 |
| 1 2 3 2 | 25 9 1 1 | 61 65 | (+) 4157 | -0.004931 |
| 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.004991 |
| 1 2 3 2 | 27 13 1 1 | 63 69 | (+) 4415 | -0.006714 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.007908 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.005441 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.004847 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.006848 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.005701 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.008792 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.008767 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.010493 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.006210 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.008724 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.007906 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006946 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.009711 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.011574 |
| 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.004958 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.014712 |
| 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.005581 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007018 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.012381 |
| 3 1 2 2 | 12 23 1 1 | 24 53 | (+) 7712 | -0.004895 |
| 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.006275 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.005677 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.010819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.004819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0621 %
||T1||/||T2|| : 8.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.464189 |
| 1 3 | 2 1 | 38 | | -0.210974 |
| 3 1 | 1 2 | 16 | | 0.681181 |
| 3 1 | 2 2 | 17 | | -0.392593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.007206 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.007230 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.005712 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.006333 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.008801 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.007994 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.007478 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007974 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.005105 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.005921 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.007456 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.014687 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.014634 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017951 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.011016 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.015348 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.013618 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005191 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.006582 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009108 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.014270 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.011430 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.014587 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014348 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017925 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009033 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.011170 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012765 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.015414 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.011143 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.013642 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005191 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011492 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.010165 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.005421 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.005839 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.005165 |
| 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006056 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.008626 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007721 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.010900 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.005061 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.005658 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.006228 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.005405 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.005134 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.010414 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.009364 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.013014 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.006030 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.010830 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.008546 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.005038 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.005252 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.006843 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.006304 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.005600 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009203 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.007036 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.005387 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.005313 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.011688 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.011361 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.015502 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.008552 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.005976 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.005993 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.005795 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.008136 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.021723 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007566 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.017873 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.011589 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.010890 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.008639 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.010134 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.005603 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005068 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.007657 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.007470 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.007417 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.010839 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.005789 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008063 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.009330 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.005496 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.007010 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.005923 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.011023 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.004861 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.008896 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.007445 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.013698 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.010926 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.005569 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.005037 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.006474 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.005875 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.005047 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.006234 |
| 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.005168 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.005268 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.007364 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.005658 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.007233 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.006391 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009115 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.007605 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.005711 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.006427 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.012551 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.012515 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.014975 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008865 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.012463 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.011274 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.004969 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.006941 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.008299 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.010552 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.008879 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.007741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4670 %
Double Excitation Contribution (+/-): 0.4422 % / 1.0909 %
||T1||/||T2|| : 8.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.520356 |
| 3 1 | 2 2 | 17 | | 0.799331 |
| 3 1 | 4 2 | 19 | | 0.260620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.005506 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.005512 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.006812 |
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 132 | 0.007038 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.008407 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.005047 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.006705 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006270 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.006017 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.006064 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.005755 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.011060 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.011814 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.013231 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.009049 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.011489 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011123 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.005056 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017136 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.012135 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.010182 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.011868 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013047 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.013511 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.007440 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.009091 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.009256 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.011575 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009296 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011194 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.024636 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008908 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.020870 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.012319 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.012508 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.010392 |
| 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.012171 |
| 3 1 1 1 | 1 23 2 1 | 16 23 | (-) 1424 | 0.006515 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.008635 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.017377 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.016368 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.021674 |
| 3 1 1 1 | 6 26 1 1 | 6 26 | (-) 1606 | -0.005486 |
| 3 1 1 1 | 8 26 1 1 | 8 26 | (-) 1608 | -0.007468 |
| 3 1 1 1 | 12 26 1 1 | 12 26 | (-) 1612 | 0.006407 |
| 3 1 1 1 | 8 26 2 1 | 23 26 | (-) 1623 | -0.007104 |
| 3 1 1 1 | 12 26 2 1 | 27 26 | (+) 1627 | -0.005270 |
| 3 1 1 1 | 12 26 2 1 | 27 26 | (-) 1627 | 0.006620 |
| 4 1 2 1 | 6 22 1 1 | 36 22 | (-) 1380 | -0.006642 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.012067 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.018450 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.015288 |
| 4 1 2 1 | 5 23 1 1 | 35 23 | (-) 1443 | -0.005965 |
| 1 1 3 1 | 22 2 1 1 | 58 2 | (-) 122 | -0.004988 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.008402 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.006708 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.017535 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.005584 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.013800 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009955 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.008715 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.006441 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007633 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (+) 1382 | -0.005371 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.007154 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (+) 1384 | 0.005480 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.010342 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.009333 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.008528 |
| 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | 0.009502 |
| 1 1 3 1 | 14 22 1 1 | 50 22 | (+) 1394 | 0.006004 |
| 1 1 3 1 | 15 22 1 1 | 51 22 | (-) 1395 | -0.006911 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.007496 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.009655 |
| 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | 0.010359 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.015420 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.014514 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.016544 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.013844 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.021463 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.009977 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.012161 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.015186 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.018573 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.012634 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.015309 |
| 1 1 3 1 | 14 23 1 1 | 50 23 | (+) 1458 | 0.005320 |
| 1 1 3 1 | 14 23 1 1 | 50 23 | (-) 1458 | -0.005958 |
| 1 1 3 1 | 10 25 1 1 | 46 25 | (-) 1582 | 0.006547 |
| 1 1 3 1 | 16 25 1 1 | 52 25 | (-) 1588 | 0.006354 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | 0.007460 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.014717 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.013852 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.018039 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.009490 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.015130 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | -0.012471 |
| 3 2 2 1 | 6 6 1 2 | 18 21 | (+) 6362 | -0.005127 |
| 3 2 2 1 | 1 9 1 2 | 13 24 | (+) 6483 | -0.005957 |
| 3 2 2 1 | 5 9 1 2 | 17 24 | (+) 6487 | 0.005346 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.005049 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.009613 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.010305 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.011032 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.007451 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.009207 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4078844823 11.0991013617
2 0.4093854892 11.1399458367
3 0.4750040271 12.9255170824
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.545747334178969
@@ 4 2 -106.544246327293692
@@ 4 3 -106.478627789408080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6147 %
Double Excitation Contribution : 4.3853 %
||T1||/||T2|| : 4.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.588989 |
| 2 3 | 2 1 | 29 | | -0.330101 |
| 3 2 | 1 1 | 13 | | 0.588988 |
| 3 2 | 2 1 | 14 | | -0.330100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012787 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012787 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014403 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014281 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014281 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014403 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.009711 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012026 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020446 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033251 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028834 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008897 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.014715 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016761 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.023277 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010254 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019278 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014749 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030037 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.010525 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021754 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014023 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016042 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010254 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012112 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026690 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.025566 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031373 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016925 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.025626 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022579 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.014867 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011937 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.010798 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017097 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.013754 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019573 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015381 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011297 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009089 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010169 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013362 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014838 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011225 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009089 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.010169 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013362 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.014838 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011225 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016964 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032043 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.031049 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.039212 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.011461 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019485 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.009711 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012026 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030037 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010525 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021754 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014023 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016042 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032043 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.031049 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.039212 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020446 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033251 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028834 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008897 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014867 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011937 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011461 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019485 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.016761 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.023277 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010254 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019278 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014749 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010254 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012112 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014715 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026690 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.025566 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031373 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016925 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025626 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022579 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016964 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010798 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017097 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013754 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019573 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015381 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.008376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8061 %
Double Excitation Contribution : 4.1939 %
||T1||/||T2|| : 4.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.591358 |
| 2 3 | 2 1 | 29 | | -0.327628 |
| 3 2 | 1 1 | 13 | | -0.591357 |
| 3 2 | 2 1 | 14 | | 0.327628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012846 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012846 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014488 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014488 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008223 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008223 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014488 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008223 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014488 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008223 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.009771 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.012085 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020428 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033189 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.028842 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008890 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.014549 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.015503 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022137 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009965 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018789 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.014435 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.030177 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.010554 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021841 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014078 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016113 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010290 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012160 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026522 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025517 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031380 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016978 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025762 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.022715 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.014788 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011862 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.010338 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016384 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.013417 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019123 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008298 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015378 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011331 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009056 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010195 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013375 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014890 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011255 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009056 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010195 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013375 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.014890 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011255 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.014549 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030731 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030650 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038856 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016384 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.009771 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012085 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030177 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010554 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021841 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014078 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016113 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030731 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.030650 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038856 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020428 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033189 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028842 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008890 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014788 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011862 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016384 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015503 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022137 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009965 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018789 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014435 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010290 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012160 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014549 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026522 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.025517 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031380 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016978 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025762 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022716 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014549 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010338 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016384 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013417 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019123 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008298 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015378 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.008192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6077 %
Double Excitation Contribution : 4.3923 %
||T1||/||T2|| : 4.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.970040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.060504 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.050800 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.041966 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.052297 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | -0.045036 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.041966 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.052297 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | -0.045036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041915
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041213097 10.9967002255
2 0.4088770968 11.1261117766
3 0.4752493676 12.9321931365
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.549510506803173
@@ 4 2 -106.544754719663061
@@ 4 3 -106.478382448929651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6401 %
Double Excitation Contribution (+/-): 0.3280 % / 1.0319 %
||T1||/||T2|| : 8.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.581413 |
| 2 3 | 2 1 | 29 | | -0.352258 |
| 3 2 | 1 1 | 13 | | 0.581413 |
| 3 2 | 2 1 | 14 | | -0.352258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006301 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006301 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007008 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007114 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007114 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007008 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.004845 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.005142 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.005975 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010048 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016388 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014231 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005656 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008298 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011776 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005429 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010227 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007920 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012804 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014861 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.004704 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005196 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009410 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010761 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005713 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006911 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006456 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007923 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005069 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.005080 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005992 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007596 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012178 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.009648 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012224 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012013 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015155 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007074 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008295 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010298 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012587 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009286 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011117 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006827 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008045 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005647 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006424 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006908 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006508 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006423 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009658 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006641 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008064 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.004999 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006021 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005014 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005420 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006582 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007318 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005540 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005014 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005420 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006582 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007318 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005540 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007071 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014999 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015003 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019090 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008584 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.004845 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005142 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005975 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012804 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014861 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.004704 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005196 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009410 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010761 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005713 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006911 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006456 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007923 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014999 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015003 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019090 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010048 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016388 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014231 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006827 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008045 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005647 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006424 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008584 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008298 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011776 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005429 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010227 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007920 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005069 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005080 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005992 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005656 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012178 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012224 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015155 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008295 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012587 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011117 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007071 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007596 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006908 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006508 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009658 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008064 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006021 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.009648 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012013 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006423 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007074 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010298 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006641 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009286 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.004999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.004665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5710 %
Double Excitation Contribution (+/-): 0.3419 % / 1.0871 %
||T1||/||T2|| : 8.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.597962 |
| 2 3 | 2 1 | 29 | | -0.334538 |
| 3 2 | 1 1 | 13 | | -0.597961 |
| 3 2 | 2 1 | 14 | | 0.334537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006505 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006505 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007243 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007243 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007243 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007243 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.004959 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.005277 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006130 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010382 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016917 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014676 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005918 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008422 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011677 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005224 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009859 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007569 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013144 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015262 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.004831 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.005339 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009652 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011045 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005882 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007114 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006638 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008145 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.005204 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005207 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006148 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008154 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012657 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010220 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012651 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.012682 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.015602 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007491 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008532 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010798 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012876 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009695 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011386 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006379 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007556 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005311 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006064 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006826 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.006248 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006541 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009327 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006689 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007564 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.004909 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.005593 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005161 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005584 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006780 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007529 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005691 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005161 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005584 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006780 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007529 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005691 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008519 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016162 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015707 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.019870 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005644 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009631 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.004959 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005277 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006130 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013144 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015262 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.004831 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005339 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009652 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011045 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005882 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007114 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006638 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008145 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016162 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015707 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019870 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010382 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016917 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014676 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006379 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007556 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005311 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006064 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005644 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009631 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008422 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011677 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005224 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009859 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007569 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005204 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005207 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006148 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005918 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012657 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012651 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015602 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008532 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012876 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011386 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008519 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008154 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006826 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006248 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009327 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007564 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005593 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.010220 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012682 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006541 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007491 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010798 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006689 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009695 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.004909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4183 %
Double Excitation Contribution (+/-): 0.4602 % / 1.1215 %
||T1||/||T2|| : 7.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.982743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.030482 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.025601 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.026595 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.026595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025153
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.9536318164983015
Iter. 1: Coupled cluster CC3 energy : -106.9614803029406573
Iter. 2: Coupled cluster CC3 energy : -106.9610549607961474
Iter. 3: Coupled cluster CC3 energy : -106.9611476870234839
Iter. 4: Coupled cluster CC3 energy : -106.9611895276455726
Iter. 5: Coupled cluster CC3 energy : -106.9611935889864611
Iter. 6: Coupled cluster CC3 energy : -106.9611894078775407
Iter. 7: Coupled cluster CC3 energy : -106.9611907049881978
Iter. 8: Coupled cluster CC3 energy : -106.9611911008390877
Iter. 9: Coupled cluster CC3 energy : -106.9611908830968048
Iter. 10: Coupled cluster CC3 energy : -106.9611909371820815
Iter. 11: Coupled cluster CC3 energy : -106.9611909388444815
CC3 energy converged to within 0.10D-07 is -106.961190938844
Final 2-norm of the CC vector function: 6.31483803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9536318165
Total CC3 energy: -106.9611909388
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.397065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2585830807 7.0364035596
2 0.3427792769 9.3274986018
3 0.3954080431 10.7596001805
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.702607858125134
@@ 1 2 -106.618411661985448
@@ 1 3 -106.565782895746338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9739 %
Double Excitation Contribution : 8.0261 %
||T1||/||T2|| : 3.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.790186 |
| 1 1 | 2 2 | 30 | | -0.304403 |
| 1 1 | 3 2 | 31 | | 0.361250 |
| 1 1 | 4 2 | 32 | | -0.222153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078194 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060284 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.066312 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060284 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.066312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191806
Printed all double excitations greater than 0.056661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3659 %
Double Excitation Contribution : 7.6341 %
||T1||/||T2|| : 3.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.236710 |
| 1 1 | 2 2 | 30 | | 0.810886 |
| 1 1 | 3 2 | 31 | | 0.325344 |
| 1 1 | 4 2 | 32 | | 0.225373 |
| 1 1 | 6 2 | 34 | | -0.207646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.092358 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056710 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055739 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.059585 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056710 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055739 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2429 %
Double Excitation Contribution : 7.7571 %
||T1||/||T2|| : 3.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.484546 |
| 1 1 | 3 2 | 31 | | -0.771747 |
| 1 1 | 4 2 | 32 | | 0.197166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.074792 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056857 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062651 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056857 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.192086
Printed all double excitations greater than 0.055703
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= 0.395408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258586 7.036479
2 0.342775 9.327379
3 0.395411 10.759682
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.565779883640275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9784 %
Double Excitation Contribution : 8.0216 %
||T1||/||T2|| : 3.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.790203 |
| 1 1 | 2 2 | 30 | | -0.304419 |
| 1 1 | 3 2 | 31 | | 0.361258 |
| 1 1 | 4 2 | 32 | | -0.222161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078164 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060255 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.066292 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060255 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.066292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3659 %
Double Excitation Contribution : 7.6341 %
||T1||/||T2|| : 3.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.236714 |
| 1 1 | 2 2 | 30 | | 0.810884 |
| 1 1 | 3 2 | 31 | | 0.325346 |
| 1 1 | 4 2 | 32 | | 0.225372 |
| 1 1 | 6 2 | 34 | | -0.207646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.092359 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056711 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055739 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.059585 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056711 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055739 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2471 %
Double Excitation Contribution : 7.7529 %
||T1||/||T2|| : 3.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.484555 |
| 1 1 | 3 2 | 31 | | -0.771769 |
| 1 1 | 4 2 | 32 | | 0.197168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.074766 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056833 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062634 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056833 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.192091
Printed all double excitations greater than 0.055688
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= 0.342775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258625 7.037545
2 0.342800 9.328071
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.618390623416090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1177 %
Double Excitation Contribution : 7.8823 %
||T1||/||T2|| : 3.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.790776 |
| 1 1 | 2 2 | 30 | | -0.304886 |
| 1 1 | 3 2 | 31 | | 0.361343 |
| 1 1 | 4 2 | 32 | | -0.222413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.077170 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.059292 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.065622 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.059292 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.065622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4905 %
Double Excitation Contribution : 7.5095 %
||T1||/||T2|| : 3.5095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.237176 |
| 1 1 | 2 2 | 30 | | 0.811380 |
| 1 1 | 3 2 | 31 | | 0.325634 |
| 1 1 | 4 2 | 32 | | 0.225382 |
| 1 1 | 6 2 | 34 | | -0.207731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.091283 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.055819 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055080 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058980 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.055819 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055080 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054807
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258689 7.039278
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.702502206101627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3183 %
Double Excitation Contribution : 7.6817 %
||T1||/||T2|| : 3.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.791538 |
| 1 1 | 2 2 | 30 | | -0.305305 |
| 1 1 | 3 2 | 31 | | 0.361585 |
| 1 1 | 4 2 | 32 | | -0.223053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075717 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.057899 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.064634 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.057899 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055432
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2553579458 6.9486431744
2 0.3384722232 9.2102977110
3 0.3939163289 10.7190085714
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.705832993039067
@@ 1 2 -106.622718715602574
@@ 1 3 -106.567274609975826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1366 %
Double Excitation Contribution (+/-): 0.9196 % / 1.9438 %
||T1||/||T2|| : 5.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.799799 |
| 1 1 | 2 2 | 30 | | -0.331948 |
| 1 1 | 3 2 | 31 | | 0.368498 |
| 1 1 | 4 2 | 32 | | -0.239461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037551 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033948 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1963 %
Double Excitation Contribution (+/-): 0.9203 % / 1.8834 %
||T1||/||T2|| : 5.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.259942 |
| 1 1 | 2 2 | 30 | | 0.805609 |
| 1 1 | 3 2 | 31 | | 0.346000 |
| 1 1 | 4 2 | 32 | | 0.230248 |
| 1 1 | 6 2 | 34 | | -0.263033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0582 %
Double Excitation Contribution (+/-): 0.9776 % / 1.9642 %
||T1||/||T2|| : 5.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.488047 |
| 1 1 | 3 2 | 31 | | -0.740852 |
| 1 1 | 4 2 | 32 | | 0.210250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.035317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
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= 0.393916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255349 6.948400
2 0.338464 9.210064
3 0.393908 10.718771
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.567283332331442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1366 %
Double Excitation Contribution (+/-): 0.9196 % / 1.9438 %
||T1||/||T2|| : 5.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.799803 |
| 1 1 | 2 2 | 30 | | -0.331942 |
| 1 1 | 3 2 | 31 | | 0.368497 |
| 1 1 | 4 2 | 32 | | -0.239459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037552 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033948 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1963 %
Double Excitation Contribution (+/-): 0.9203 % / 1.8834 %
||T1||/||T2|| : 5.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.259937 |
| 1 1 | 2 2 | 30 | | 0.805612 |
| 1 1 | 3 2 | 31 | | 0.345995 |
| 1 1 | 4 2 | 32 | | 0.230250 |
| 1 1 | 6 2 | 34 | | -0.263034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0582 %
Double Excitation Contribution (+/-): 0.9776 % / 1.9642 %
||T1||/||T2|| : 5.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.488043 |
| 1 1 | 3 2 | 31 | | -0.740854 |
| 1 1 | 4 2 | 32 | | 0.210251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.035317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
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= 0.338464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255341 6.948173
2 0.338455 9.209840
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.622735543852031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1921 %
Double Excitation Contribution (+/-): 0.8983 % / 1.9097 %
||T1||/||T2|| : 5.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.799949 |
| 1 1 | 2 2 | 30 | | -0.332342 |
| 1 1 | 3 2 | 31 | | 0.368449 |
| 1 1 | 4 2 | 32 | | -0.239567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037015 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033579 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2499 %
Double Excitation Contribution (+/-): 0.8996 % / 1.8505 %
||T1||/||T2|| : 5.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.260471 |
| 1 1 | 2 2 | 30 | | 0.805670 |
| 1 1 | 3 2 | 31 | | 0.346276 |
| 1 1 | 4 2 | 32 | | 0.230122 |
| 1 1 | 6 2 | 34 | | -0.263062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.035681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033167
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255335 6.948007
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.705856378398224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2661 %
Double Excitation Contribution (+/-): 0.8698 % / 1.8641 %
||T1||/||T2|| : 5.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.800126 |
| 1 1 | 2 2 | 30 | | -0.332559 |
| 1 1 | 3 2 | 31 | | 0.368613 |
| 1 1 | 4 2 | 32 | | -0.239825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036299 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033084 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033069
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.416634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3327613664 9.0548973919
2 0.3360766510 9.1451108750
3 0.4154645665 11.3053659449
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.628429572422860
@@ 2 2 -106.625114287821347
@@ 2 3 -106.545726372336603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5013 %
Double Excitation Contribution : 7.4987 %
||T1||/||T2|| : 3.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.314256 |
| 2 1 | 1 2 | 16 | | 0.746408 |
| 2 1 | 2 2 | 17 | | -0.428853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056901 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.059827 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055334 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058856 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5497 %
Double Excitation Contribution : 7.4503 %
||T1||/||T2|| : 3.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.730818 |
| 1 2 | 2 1 | 32 | | -0.296569 |
| 1 2 | 3 1 | 33 | | 0.315397 |
| 1 2 | 4 1 | 34 | | -0.210436 |
| 2 1 | 1 2 | 16 | | 0.330890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.061042 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068986 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.057666 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.057623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4731 %
Double Excitation Contribution : 7.5269 %
||T1||/||T2|| : 3.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.478129 |
| 2 1 | 2 2 | 17 | | 0.788098 |
| 2 1 | 4 2 | 19 | | 0.243518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072982 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061919 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064616 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056307 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054871
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= 0.415465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332759 9.054838
2 0.336075 9.145062
3 0.415467 11.305426
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.545724173782304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5014 %
Double Excitation Contribution : 7.4986 %
||T1||/||T2|| : 3.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.314272 |
| 2 1 | 1 2 | 16 | | 0.746402 |
| 2 1 | 2 2 | 17 | | -0.428851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056899 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.059825 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055332 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058854 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5498 %
Double Excitation Contribution : 7.4502 %
||T1||/||T2|| : 3.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.730812 |
| 1 2 | 2 1 | 32 | | -0.296567 |
| 1 2 | 3 1 | 33 | | 0.315397 |
| 1 2 | 4 1 | 34 | | -0.210436 |
| 2 1 | 1 2 | 16 | | 0.330902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.061042 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068985 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.057666 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.057622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4761 %
Double Excitation Contribution : 7.5239 %
||T1||/||T2|| : 3.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.478147 |
| 2 1 | 2 2 | 17 | | 0.788106 |
| 2 1 | 4 2 | 19 | | 0.243522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072961 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061900 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064606 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056289 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054859
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= 0.336075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332769 9.055113
2 0.336073 9.145011
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.625117955974801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6773 %
Double Excitation Contribution : 7.3227 %
||T1||/||T2|| : 3.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.318792 |
| 2 1 | 1 2 | 16 | | 0.745319 |
| 2 1 | 2 2 | 17 | | -0.428075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055521 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058807 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.057831 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.192538
Printed all double excitations greater than 0.054121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7041 %
Double Excitation Contribution : 7.2959 %
||T1||/||T2|| : 3.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.729674 |
| 1 2 | 2 1 | 32 | | -0.296057 |
| 1 2 | 3 1 | 33 | | 0.314771 |
| 1 2 | 4 1 | 34 | | -0.210013 |
| 2 1 | 1 2 | 16 | | 0.335564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059984 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068172 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.056365 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.056764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054022
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332774 9.055238
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.628417049838376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6847 %
Double Excitation Contribution : 7.3153 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.318789 |
| 2 1 | 1 2 | 16 | | 0.745328 |
| 2 1 | 2 2 | 17 | | -0.428117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055474 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058776 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.057800 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.414840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306341251 8.9970122109
2 0.3329563709 9.0602037331
3 0.4138299016 11.2608844513
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.630556813749067
@@ 2 2 -106.628234567967581
@@ 2 3 -106.547361037196865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3420 %
Double Excitation Contribution (+/-): 0.7656 % / 1.8924 %
||T1||/||T2|| : 6.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.483252 |
| 1 2 | 2 1 | 32 | | -0.203207 |
| 1 2 | 3 1 | 33 | | 0.217569 |
| 2 1 | 1 2 | 16 | | -0.651830 |
| 2 1 | 2 2 | 17 | | 0.395969 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4653 %
Double Excitation Contribution (+/-): 0.7249 % / 1.8097 %
||T1||/||T2|| : 6.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.633597 |
| 1 2 | 2 1 | 32 | | -0.278871 |
| 1 2 | 3 1 | 33 | | 0.272682 |
| 1 2 | 4 1 | 34 | | -0.204787 |
| 2 1 | 1 2 | 16 | | 0.511243 |
| 2 1 | 2 2 | 17 | | -0.285720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007776 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006770 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009617 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012648 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018573 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.014067 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017106 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.017071 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020104 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008680 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010423 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011981 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013985 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009028 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011139 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009546 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010280 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017271 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018940 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015588 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017208 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017665 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020164 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008495 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010282 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011499 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013910 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009317 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011125 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012383 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009057 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009199 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008076 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008223 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011142 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007294 |
| 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006566 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008441 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.012373 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.024127 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021778 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.028208 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011722 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021360 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015914 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.010342 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.012041 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019506 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022786 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016776 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.019160 |
| 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.007158 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010489 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007976 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010089 |
| 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.007118 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009784 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011925 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007269 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008605 |
| 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007353 |
| 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006456 |
| 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009145 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.009008 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011399 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025410 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007686 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016795 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009887 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009376 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007052 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007825 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007512 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008173 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008997 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010016 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007337 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008334 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009864 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011250 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006742 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008014 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008789 |
| 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006524 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009893 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.011052 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006616 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.024534 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008518 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.021443 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.025105 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008374 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009854 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014614 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017422 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010285 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012554 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009464 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009253 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011271 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008788 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007130 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007249 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009269 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.007076 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008439 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.008098 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.010117 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007107 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008947 |
| 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006928 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010032 |
| 1 1 2 1 | 26 17 1 2 | 56 45 | (-) 2872 | -0.006437 |
| 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006512 |
| 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007413 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.021073 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.008168 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007741 |
| 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006991 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013375 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015313 |
| 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006843 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.010028 |
| 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006497 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007554 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008292 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012569 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.010056 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008401 |
| 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006612 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008182 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.006368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution (+/-): 0.9068 % / 1.9441 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.511655 |
| 2 1 | 2 2 | 17 | | 0.797484 |
| 2 1 | 4 2 | 19 | | 0.260817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
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= 0.413830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330625 8.996761
2 0.332947 9.059960
3 0.413820 11.260614
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.547370985355371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3419 %
Double Excitation Contribution (+/-): 0.7657 % / 1.8924 %
||T1||/||T2|| : 6.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.483045 |
| 1 2 | 2 1 | 32 | | -0.203116 |
| 1 2 | 3 1 | 33 | | 0.217480 |
| 2 1 | 1 2 | 16 | | -0.652001 |
| 2 1 | 2 2 | 17 | | 0.396050 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4654 %
Double Excitation Contribution (+/-): 0.7249 % / 1.8097 %
||T1||/||T2|| : 6.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.633760 |
| 1 2 | 2 1 | 32 | | -0.278940 |
| 1 2 | 3 1 | 33 | | 0.272755 |
| 1 2 | 4 1 | 34 | | -0.204840 |
| 2 1 | 1 2 | 16 | | 0.511031 |
| 2 1 | 2 2 | 17 | | -0.285580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007773 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006767 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009613 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012643 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018566 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.014061 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017099 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.017064 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020096 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008676 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010418 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011977 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013979 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009024 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011134 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009542 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010276 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017264 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018932 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015582 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017201 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017658 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020156 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008491 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010278 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011494 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013905 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009313 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011121 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012377 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009053 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009194 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008072 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008219 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011136 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007296 |
| 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006568 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008443 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.012377 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.024133 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021783 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.028215 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011725 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021366 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015919 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.010345 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.012044 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019511 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022792 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016781 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.019165 |
| 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.007160 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010492 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007979 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010092 |
| 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.007120 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009787 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011928 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007271 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008607 |
| 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007355 |
| 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006457 |
| 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009146 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.009004 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011394 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025400 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007683 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016788 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009883 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009372 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007049 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007822 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007509 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008169 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008992 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010011 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007333 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008330 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009859 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011244 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006738 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008010 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008791 |
| 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006526 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009896 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.011055 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006618 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.024541 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008520 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.021449 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.025111 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008376 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009857 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014617 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017427 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010287 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012557 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009466 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009255 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011274 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008790 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007132 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007251 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009271 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.007078 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008441 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.008100 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.010120 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007109 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008950 |
| 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006929 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010034 |
| 1 1 2 1 | 26 17 1 2 | 56 45 | (-) 2872 | -0.006439 |
| 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006514 |
| 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007415 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.021079 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.008171 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007744 |
| 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006993 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013379 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015317 |
| 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006844 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.010030 |
| 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006498 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007556 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008294 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012572 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.010059 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008403 |
| 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006613 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008184 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.006368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution (+/-): 0.9068 % / 1.9441 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.511638 |
| 2 1 | 2 2 | 17 | | 0.797494 |
| 2 1 | 4 2 | 19 | | 0.260820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
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= 0.332947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330618 8.996570
2 0.332898 9.058629
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.628292444789594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4136 %
Double Excitation Contribution (+/-): 0.7413 % / 1.8451 %
||T1||/||T2|| : 6.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.491111 |
| 1 2 | 2 1 | 32 | | -0.206645 |
| 1 2 | 3 1 | 33 | | 0.220922 |
| 2 1 | 1 2 | 16 | | -0.645979 |
| 2 1 | 2 2 | 17 | | 0.392525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007148 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007172 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006852 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007414 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009788 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008636 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007695 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007849 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.011822 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.014845 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.022968 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018260 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021316 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.020505 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025055 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.010913 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.013048 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.014337 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017473 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.012248 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014147 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | 0.011659 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.012614 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.021209 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.023344 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019239 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021329 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.021895 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025042 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010630 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.012914 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014411 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017404 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.011741 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014079 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017373 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012416 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006707 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.012507 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008221 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010866 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.010507 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015165 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.006478 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.009727 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.018625 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016866 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021762 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.009078 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.016528 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.012405 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.007797 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.009106 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.014761 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.017315 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.012767 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.014606 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.007874 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.007993 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007776 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009488 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.006886 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.012419 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.014667 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.031723 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.009324 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.021074 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.012424 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.011861 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.008894 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009823 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006689 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.009086 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010861 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.007015 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007618 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007055 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.012084 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.013509 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009942 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011355 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.013317 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.015219 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.006741 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.009141 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010825 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.007637 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.006786 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009924 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.009992 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.018890 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.016348 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.019215 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006446 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.007597 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.011241 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.013425 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.007968 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.009739 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.007201 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006936 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008409 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.006530 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.006757 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007430 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.007295 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.008179 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.017571 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007290 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.006507 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010987 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.008045 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.008488 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.011653 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.007749 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006854 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010139 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.008125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5252 %
Double Excitation Contribution (+/-): 0.7058 % / 1.7690 %
||T1||/||T2|| : 6.2775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.628749 |
| 1 2 | 2 1 | 32 | | -0.276832 |
| 1 2 | 3 1 | 33 | | 0.270448 |
| 1 2 | 4 1 | 34 | | -0.203208 |
| 2 1 | 1 2 | 16 | | 0.518126 |
| 2 1 | 2 2 | 17 | | -0.289790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007848 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006853 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009433 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012465 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018355 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.013958 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017013 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.016978 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020047 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008730 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010492 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012058 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014092 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009148 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011276 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009359 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010122 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017023 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018734 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015457 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017112 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017573 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020108 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008543 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010350 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011581 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014018 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009431 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011263 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012361 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009131 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009125 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008062 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008212 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011156 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007230 |
| 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006475 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008346 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.011994 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.023520 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021308 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.027687 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011580 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021117 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015776 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.009959 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.011654 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.018886 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022156 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016319 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.018693 |
| 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.006830 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010218 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007732 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.009828 |
| 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.006943 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009571 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011698 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007174 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008498 |
| 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007231 |
| 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006389 |
| 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.008986 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.008782 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011194 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025259 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007714 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016897 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009985 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009465 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007145 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007937 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007563 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008245 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008919 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.009966 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007301 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008320 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009859 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011268 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006800 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008087 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008710 |
| 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006481 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009384 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.010559 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006344 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.023837 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008388 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.020946 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.024587 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008252 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009723 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014423 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017208 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010197 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012447 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009229 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009067 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011074 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008694 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007070 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007029 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009032 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.006900 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008256 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.007922 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.009925 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007026 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008692 |
| 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006828 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.009787 |
| 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006358 |
| 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007287 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.020383 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007911 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007486 |
| 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006905 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013152 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015083 |
| 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006770 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.009906 |
| 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006449 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007506 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008113 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012345 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.009938 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008302 |
| 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006563 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008108 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.006293
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330633 8.996979
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.630558022846799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4158 %
Double Excitation Contribution (+/-): 0.7407 % / 1.8435 %
||T1||/||T2|| : 6.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.491093 |
| 1 2 | 2 1 | 32 | | -0.206658 |
| 1 2 | 3 1 | 33 | | 0.220924 |
| 2 1 | 1 2 | 16 | | -0.645969 |
| 2 1 | 2 2 | 17 | | 0.392554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007148 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007172 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006848 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007410 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009783 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008631 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007690 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007845 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.011812 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.014834 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.022951 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018247 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021301 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.020495 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025044 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.010908 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.013043 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.014334 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017470 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.012244 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014144 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | 0.011651 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.012603 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.021197 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.023327 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019228 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021315 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.021886 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025032 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010625 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.012909 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014408 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017402 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.011737 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014075 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017365 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012412 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006704 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.012500 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008216 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010862 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.010499 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015158 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.006475 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.009724 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.018615 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016857 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021753 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.009077 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.016526 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.012403 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.007793 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.009100 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.014752 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.017304 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.012760 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.014598 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.007871 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.007990 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007772 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009484 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.006885 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.012410 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.014656 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.031702 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.009314 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.021066 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.012422 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.011858 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.008889 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009821 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006687 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.009082 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010859 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.007012 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007615 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007052 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.012079 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.013503 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009939 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011352 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.013312 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.015213 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.006739 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.009139 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010823 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.007635 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.006784 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009914 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.009984 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.018879 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.016341 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.019207 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006444 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.007595 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.011238 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.013424 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.007965 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.009737 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.007197 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006933 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008406 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.006529 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.006754 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007428 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.007292 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.008176 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.017561 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007287 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.006504 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010983 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.008042 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.008484 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.011648 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.007747 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006851 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010135 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.008123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.416634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3327613664 9.0548973919
2 0.3360766510 9.1451108750
3 0.4154645665 11.3053659449
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.628429572422860
@@ 3 2 -106.625114287821361
@@ 3 3 -106.545726372336588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5013 %
Double Excitation Contribution : 7.4987 %
||T1||/||T2|| : 3.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.314256 |
| 3 1 | 1 2 | 16 | | 0.746408 |
| 3 1 | 2 2 | 17 | | -0.428853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055334 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058856 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056901 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.059827 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5497 %
Double Excitation Contribution : 7.4503 %
||T1||/||T2|| : 3.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.730818 |
| 1 3 | 2 1 | 38 | | -0.296569 |
| 1 3 | 3 1 | 39 | | 0.315397 |
| 1 3 | 4 1 | 40 | | -0.210436 |
| 3 1 | 1 2 | 16 | | 0.330890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.057623 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.061042 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068986 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.057666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4731 %
Double Excitation Contribution : 7.5269 %
||T1||/||T2|| : 3.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.478129 |
| 3 1 | 2 2 | 17 | | 0.788098 |
| 3 1 | 4 2 | 19 | | 0.243518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072982 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056307 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061881 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061919 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054871
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= 0.415465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332759 9.054838
2 0.336075 9.145062
3 0.415467 11.305426
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.545724173782304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5014 %
Double Excitation Contribution : 7.4986 %
||T1||/||T2|| : 3.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.314272 |
| 3 1 | 1 2 | 16 | | 0.746402 |
| 3 1 | 2 2 | 17 | | -0.428851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055332 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058854 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056899 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.059825 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5498 %
Double Excitation Contribution : 7.4502 %
||T1||/||T2|| : 3.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.730812 |
| 1 3 | 2 1 | 38 | | -0.296567 |
| 1 3 | 3 1 | 39 | | 0.315397 |
| 1 3 | 4 1 | 40 | | -0.210436 |
| 3 1 | 1 2 | 16 | | 0.330902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.057622 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.061042 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068985 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.057666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4761 %
Double Excitation Contribution : 7.5239 %
||T1||/||T2|| : 3.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.478147 |
| 3 1 | 2 2 | 17 | | 0.788106 |
| 3 1 | 4 2 | 19 | | 0.243522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072961 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056289 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061870 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061900 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054859
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= 0.336075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332769 9.055113
2 0.336073 9.145011
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.625117955974815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6773 %
Double Excitation Contribution : 7.3227 %
||T1||/||T2|| : 3.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.318792 |
| 3 1 | 1 2 | 16 | | 0.745319 |
| 3 1 | 2 2 | 17 | | -0.428075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.057831 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055521 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058807 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.192538
Printed all double excitations greater than 0.054121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7041 %
Double Excitation Contribution : 7.2959 %
||T1||/||T2|| : 3.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.729674 |
| 1 3 | 2 1 | 38 | | -0.296057 |
| 1 3 | 3 1 | 39 | | 0.314771 |
| 1 3 | 4 1 | 40 | | -0.210013 |
| 3 1 | 1 2 | 16 | | 0.335564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.056764 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059984 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068172 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.056365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.192566
Printed all double excitations greater than 0.054022
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332774 9.055238
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.628417049838376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6847 %
Double Excitation Contribution : 7.3153 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.318789 |
| 3 1 | 1 2 | 16 | | 0.745328 |
| 3 1 | 2 2 | 17 | | -0.428117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.057800 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055474 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058776 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.414840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306341251 8.9970122109
2 0.3329563709 9.0602037331
3 0.4138299016 11.2608844513
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.630556813749081
@@ 3 2 -106.628234567967596
@@ 3 3 -106.547361037196865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3420 %
Double Excitation Contribution (+/-): 0.7656 % / 1.8924 %
||T1||/||T2|| : 6.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.483252 |
| 1 3 | 2 1 | 38 | | -0.203207 |
| 1 3 | 3 1 | 39 | | 0.217569 |
| 3 1 | 1 2 | 16 | | -0.651830 |
| 3 1 | 2 2 | 17 | | 0.395969 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4653 %
Double Excitation Contribution (+/-): 0.7249 % / 1.8097 %
||T1||/||T2|| : 6.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.633597 |
| 1 3 | 2 1 | 38 | | -0.278871 |
| 1 3 | 3 1 | 39 | | 0.272682 |
| 1 3 | 4 1 | 40 | | -0.204787 |
| 3 1 | 1 2 | 16 | | 0.511243 |
| 3 1 | 2 2 | 17 | | -0.285720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007776 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006770 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010280 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018940 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017208 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020164 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010282 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013910 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011125 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009617 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012648 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018573 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.014067 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017106 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017071 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020104 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008680 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010423 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011981 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013985 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009028 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011139 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012383 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009057 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010016 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008334 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011250 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007294 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008182 |
| 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006566 |
| 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006843 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.010028 |
| 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006497 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007554 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.012041 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022786 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.019160 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.025105 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009854 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017422 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012554 |
| 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007158 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010489 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008605 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010032 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008292 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012569 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.010056 |
| 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006512 |
| 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007413 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008014 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008441 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.012373 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.024127 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021778 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.028208 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.021073 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.008168 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.009008 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011399 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025410 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007686 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016795 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009887 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009376 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007052 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007825 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009199 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008076 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008223 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011142 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007512 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008173 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008789 |
| 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006524 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009893 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.011052 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006616 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.024534 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008518 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015313 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011722 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021360 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015914 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009269 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008439 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.010117 |
| 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007107 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009464 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009253 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011271 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008788 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007130 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008947 |
| 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006928 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010089 |
| 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.007118 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011925 |
| 1 1 3 1 | 24 25 1 2 | 60 53 | (-) 3388 | -0.006437 |
| 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007353 |
| 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006456 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007741 |
| 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.009145 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008401 |
| 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006991 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013375 |
| 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006612 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008182 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008997 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007337 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009864 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006742 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009546 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017271 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015588 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017665 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008495 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011499 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009317 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008374 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010285 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019506 |
| 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007249 |
| 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007976 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.021443 |
| 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.008098 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009784 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014614 |
| 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007269 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.010342 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016776 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.007076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.006368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution (+/-): 0.9068 % / 1.9441 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.511655 |
| 3 1 | 2 2 | 17 | | 0.797484 |
| 3 1 | 4 2 | 19 | | 0.260817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
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= 0.413830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330625 8.996761
2 0.332947 9.059960
3 0.413820 11.260614
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.547370985355357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3419 %
Double Excitation Contribution (+/-): 0.7657 % / 1.8924 %
||T1||/||T2|| : 6.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.483045 |
| 1 3 | 2 1 | 38 | | -0.203116 |
| 1 3 | 3 1 | 39 | | 0.217480 |
| 3 1 | 1 2 | 16 | | -0.652001 |
| 3 1 | 2 2 | 17 | | 0.396050 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4654 %
Double Excitation Contribution (+/-): 0.7249 % / 1.8097 %
||T1||/||T2|| : 6.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.633760 |
| 1 3 | 2 1 | 38 | | -0.278940 |
| 1 3 | 3 1 | 39 | | 0.272755 |
| 1 3 | 4 1 | 40 | | -0.204840 |
| 3 1 | 1 2 | 16 | | 0.511031 |
| 3 1 | 2 2 | 17 | | -0.285580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007773 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006767 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010276 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018932 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017201 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020156 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010278 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013905 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011121 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009613 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012643 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018566 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.014061 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017099 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017064 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020096 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008676 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010418 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011977 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013979 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009024 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011134 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012377 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009053 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010011 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008330 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011244 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007296 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008184 |
| 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006568 |
| 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006844 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.010030 |
| 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006498 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007556 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.012044 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022792 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.019165 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.025111 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009857 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017427 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012557 |
| 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007160 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010492 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008607 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010034 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008294 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012572 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.010059 |
| 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006514 |
| 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007415 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008010 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008443 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.012377 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.024133 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021783 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.028215 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.021079 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.008171 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.009004 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011394 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025400 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007683 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016788 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009883 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009372 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007049 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007822 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009194 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008072 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008219 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011136 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007509 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008169 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008791 |
| 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006526 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009896 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.011055 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006618 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.024541 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008520 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015317 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011725 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021366 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015919 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009271 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008441 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.010120 |
| 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007109 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009466 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009255 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011274 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008790 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007132 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008950 |
| 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006929 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010092 |
| 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.007120 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011928 |
| 1 1 3 1 | 24 25 1 2 | 60 53 | (-) 3388 | -0.006439 |
| 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007355 |
| 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006457 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007744 |
| 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.009146 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008403 |
| 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006993 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013379 |
| 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006613 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008184 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008992 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007333 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009859 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006738 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009542 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017264 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015582 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017658 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008491 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011494 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009313 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008376 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010287 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019511 |
| 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007251 |
| 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007979 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.021449 |
| 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.008100 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009787 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014617 |
| 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007271 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.010345 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016781 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.007078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.006368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution (+/-): 0.9068 % / 1.9441 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.511638 |
| 3 1 | 2 2 | 17 | | 0.797494 |
| 3 1 | 4 2 | 19 | | 0.260820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
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= 0.332947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330618 8.996570
2 0.332898 9.058629
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.628292444789608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4136 %
Double Excitation Contribution (+/-): 0.7413 % / 1.8451 %
||T1||/||T2|| : 6.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.491111 |
| 1 3 | 2 1 | 38 | | -0.206645 |
| 1 3 | 3 1 | 39 | | 0.220922 |
| 3 1 | 1 2 | 16 | | -0.645979 |
| 3 1 | 2 2 | 17 | | 0.392525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007172 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007148 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006852 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007414 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009788 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008636 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007695 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007849 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.012614 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.023344 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021329 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025042 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.012914 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017404 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014079 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.011822 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014845 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.022968 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018260 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021316 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.020505 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025055 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010913 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.013048 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014337 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017473 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.012248 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014147 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017373 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012416 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006707 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007055 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.013509 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011355 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015219 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.007749 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.009106 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.017315 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.014606 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.019215 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.007597 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.013425 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.009739 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.007874 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.006886 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.008179 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006854 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010139 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.008125 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006741 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010825 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007637 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.006478 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.009727 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.018625 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016866 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021762 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.017571 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007290 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.012419 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.014667 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.031723 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.009324 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.021074 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.012424 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.011861 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.008894 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009823 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.008045 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.008488 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.012507 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008221 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010866 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.010507 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.015165 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.006689 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.009086 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010861 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.007015 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.007618 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.006786 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009924 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.009992 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.018890 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.011653 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.009078 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.016528 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.012405 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.006757 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007430 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.007201 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006936 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008409 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.006530 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.007295 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.007993 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009488 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.006507 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010987 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.012084 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009942 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.013317 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.009141 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | -0.011659 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.021209 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019239 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.021895 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.010630 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.014411 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.011741 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006446 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.007968 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.014761 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.016348 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007776 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.011241 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.007797 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.012767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5252 %
Double Excitation Contribution (+/-): 0.7058 % / 1.7690 %
||T1||/||T2|| : 6.2775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.628749 |
| 1 3 | 2 1 | 38 | | -0.276832 |
| 1 3 | 3 1 | 39 | | 0.270448 |
| 1 3 | 4 1 | 40 | | -0.203208 |
| 3 1 | 1 2 | 16 | | 0.518126 |
| 3 1 | 2 2 | 17 | | -0.289790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007848 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006853 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010122 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018734 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017112 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020108 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010350 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014018 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011263 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009433 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012465 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018355 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.013958 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017013 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.016978 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020047 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008730 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010492 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012058 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014092 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009148 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011276 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012361 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009131 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009966 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008320 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011268 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007230 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008108 |
| 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006475 |
| 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006770 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.009906 |
| 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006449 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007506 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.011654 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022156 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.018693 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.024587 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009723 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017208 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012447 |
| 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.006830 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010218 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008498 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.009787 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008113 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012345 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.009938 |
| 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006358 |
| 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007287 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008087 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008346 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.011994 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.023520 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021308 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.027687 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.020383 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007911 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.008782 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011194 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025259 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007714 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016897 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009985 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009465 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007145 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007937 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009125 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008062 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008212 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011156 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007563 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008245 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008710 |
| 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006481 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009384 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.010559 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006344 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.023837 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008388 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015083 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011580 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021117 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015776 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009032 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008256 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.009925 |
| 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007026 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009229 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009067 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011074 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008694 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007070 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008692 |
| 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006828 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.009828 |
| 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.006943 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011698 |
| 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007231 |
| 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006389 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007486 |
| 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008986 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008302 |
| 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006905 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013152 |
| 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006563 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008108 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008919 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007301 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009859 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006800 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009359 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017023 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015457 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017573 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008543 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011581 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009431 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008252 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010197 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.018886 |
| 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007029 |
| 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007732 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.020946 |
| 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.007922 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009571 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014423 |
| 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007174 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.009959 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016319 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.006900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.006293
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330633 8.996979
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.630558022846799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4158 %
Double Excitation Contribution (+/-): 0.7407 % / 1.8435 %
||T1||/||T2|| : 6.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.491093 |
| 1 3 | 2 1 | 38 | | -0.206658 |
| 1 3 | 3 1 | 39 | | 0.220924 |
| 3 1 | 1 2 | 16 | | -0.645969 |
| 3 1 | 2 2 | 17 | | 0.392554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007172 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007148 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006848 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007410 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009783 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008631 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007690 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007845 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.012603 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.023327 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021315 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025032 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.012909 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017402 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014075 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.011812 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014834 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.022951 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018247 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021301 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.020495 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025044 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010908 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.013043 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014334 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017470 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.012244 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014144 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017365 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012412 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006704 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007052 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.013503 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011352 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015213 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.007747 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.009100 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.017304 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.014598 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.019207 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.007595 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.013424 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.009737 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.007871 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.006885 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.008176 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006851 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010135 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.008123 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006739 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010823 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007635 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.006475 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.009724 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.018615 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016857 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021753 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.017561 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007287 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.012410 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.014656 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.031702 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.009314 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.021066 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.012422 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.011858 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.008889 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009821 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.008042 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.008484 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.012500 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008216 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010862 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.010499 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.015158 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.006687 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.009082 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010859 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.007012 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.007615 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.006784 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009914 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.009984 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.018879 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.011648 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.009077 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.016526 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.012403 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.006754 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007428 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.007197 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006933 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008406 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.006529 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.007292 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.007990 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009484 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.006504 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010983 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.012079 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009939 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.013312 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.009139 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | -0.011651 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.021197 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019228 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.021886 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.010625 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.014408 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.011737 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006444 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.007965 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.014752 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.016341 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007772 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.011238 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.007793 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.012760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006430
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.475004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4081586345 11.1065614227
2 0.4097165189 11.1489536136
3 0.4736751278 12.8893558926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.553032304318890
@@ 4 2 -106.551474419920154
@@ 4 3 -106.487515811068803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9311 %
Double Excitation Contribution : 7.0689 %
||T1||/||T2|| : 3.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579656 |
| 2 3 | 2 1 | 29 | | -0.326902 |
| 3 2 | 1 1 | 13 | | 0.579656 |
| 3 2 | 2 1 | 14 | | -0.326902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013353 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013353 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015031 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014898 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014898 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015031 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.020255 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023297 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023346 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037090 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030346 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023498 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021833 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.029113 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011443 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021473 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015443 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011078 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048346 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014020 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027227 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016086 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018713 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010811 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012054 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041550 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037520 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043658 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020203 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029612 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024152 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.010739 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011278 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023081 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014726 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014813 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024060 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019034 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025720 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017732 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011974 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011080 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012244 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015145 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015897 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011275 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011080 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012244 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015145 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015897 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011275 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024801 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045867 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042344 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050926 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014566 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025823 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020255 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023297 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011078 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048346 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014020 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027227 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016086 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018713 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045867 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042344 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050926 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023346 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037090 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030346 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010739 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011278 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023081 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014726 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014566 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025823 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021833 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.029113 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011443 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021473 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015443 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010811 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012054 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023498 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041550 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037520 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043658 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020203 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029612 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024152 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024801 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014813 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024060 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.019034 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025720 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017732 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.010635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1065 %
Double Excitation Contribution : 6.8935 %
||T1||/||T2|| : 3.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.582301 |
| 2 3 | 2 1 | 29 | | -0.324075 |
| 3 2 | 1 1 | 13 | | -0.582301 |
| 3 2 | 2 1 | 14 | | 0.324075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013424 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013424 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015126 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015126 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015126 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015126 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.020365 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023408 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023371 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037091 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030391 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023473 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020669 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028068 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011126 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020976 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015117 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011163 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.048573 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014056 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027338 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016153 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010846 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012099 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041603 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037638 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043838 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020301 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029794 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024312 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010699 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.011183 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022823 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014572 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014412 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023463 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018746 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025343 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017711 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012003 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011068 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012286 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015176 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015960 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011307 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011068 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012286 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015176 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015960 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011307 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023473 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045142 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042152 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050767 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010873 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023463 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020365 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023408 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011163 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048573 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014056 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027338 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016153 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018796 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045142 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042152 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050767 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023371 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037091 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030391 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010699 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011183 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022823 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014572 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010873 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023463 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020669 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028068 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011126 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020976 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015117 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010846 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012099 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023473 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041603 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037638 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043838 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020301 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029794 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024312 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023473 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014412 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023463 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018746 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025343 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017711 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192983
Printed all double excitations greater than 0.010502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3932 %
Double Excitation Contribution : 7.6068 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.953743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091474 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062137 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.068845 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.062354 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.075386 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.068845 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.062354 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.075386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192243
Printed all double excitations greater than 0.055161
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= 0.473675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408156 11.106500
2 0.409716 11.148926
3 0.473672 12.889264
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.487519198690535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9311 %
Double Excitation Contribution : 7.0689 %
||T1||/||T2|| : 3.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579656 |
| 2 3 | 2 1 | 29 | | -0.326902 |
| 3 2 | 1 1 | 13 | | 0.579656 |
| 3 2 | 2 1 | 14 | | -0.326902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013353 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013353 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015031 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014898 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014898 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015031 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.020255 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023297 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023346 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037090 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030346 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023498 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021833 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.029113 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011443 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021473 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015443 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011078 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048346 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014020 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027227 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016086 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018713 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010811 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012054 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041550 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037520 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043658 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020203 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029612 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024152 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.010739 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011278 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023081 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014726 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014813 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024060 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019034 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025720 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017732 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011974 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011080 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012244 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015145 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015897 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011275 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011080 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012244 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015145 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015897 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011275 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024801 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045867 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042344 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050926 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014566 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025823 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020255 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023297 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011078 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048346 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014020 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027227 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016086 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018713 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045867 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042344 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050926 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023346 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037090 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030346 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010739 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011278 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023081 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014726 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014566 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025823 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021833 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.029113 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011443 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021473 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015443 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010811 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012054 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023498 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041550 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037520 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043658 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020203 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029612 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024152 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024801 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014813 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024060 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.019034 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025720 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017732 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.010635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1092 %
Double Excitation Contribution : 6.8908 %
||T1||/||T2|| : 3.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.582322 |
| 2 3 | 2 1 | 29 | | -0.324055 |
| 3 2 | 1 1 | 13 | | -0.582322 |
| 3 2 | 2 1 | 14 | | 0.324055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013424 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013424 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015126 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015126 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015126 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015126 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.020355 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023398 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023367 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037091 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030391 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023465 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020663 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028059 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011124 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020972 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015114 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011157 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.048558 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014053 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027333 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016151 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018796 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010846 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012100 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041591 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037629 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043827 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020298 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029791 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024312 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010697 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.011179 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022815 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014568 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014407 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023454 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018741 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025335 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017707 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012001 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011066 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012284 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015173 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015958 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011305 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011066 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012284 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015173 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015958 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011305 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023465 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045135 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042141 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050752 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010863 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023454 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020355 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023398 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011157 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048558 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014053 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027333 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016151 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018796 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045135 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042141 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050752 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023367 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037091 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030391 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010697 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011179 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022815 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014568 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010863 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023454 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020663 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028059 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011124 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020972 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015114 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010846 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012100 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023465 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041591 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037629 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043827 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020298 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029791 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024312 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023465 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014407 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023454 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018741 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025335 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017707 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192986
Printed all double excitations greater than 0.010500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3932 %
Double Excitation Contribution : 7.6068 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.953743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091474 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062137 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.068845 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.062354 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.075386 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.068845 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.062354 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.075386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192243
Printed all double excitations greater than 0.055161
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= 0.409716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408142 11.106104
2 0.409692 11.148297
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.551498565617706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0486 %
Double Excitation Contribution : 6.9514 %
||T1||/||T2|| : 3.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580115 |
| 2 3 | 2 1 | 29 | | -0.326989 |
| 3 2 | 1 1 | 13 | | 0.580115 |
| 3 2 | 2 1 | 14 | | -0.326989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013349 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013349 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015027 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014892 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014892 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015027 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.019656 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.022691 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023275 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037009 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030342 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023098 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021648 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028925 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011411 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021422 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015435 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.010777 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.047552 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013916 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027073 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016045 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018656 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010822 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012082 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040907 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037046 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043211 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020120 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029522 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024146 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011015 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.022740 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014650 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014670 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023801 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018837 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025522 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017676 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011968 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011024 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012186 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015110 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015891 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011293 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011024 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012186 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015110 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015891 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011293 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024444 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045287 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041910 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050519 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014438 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019656 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022691 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010777 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047552 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013916 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027073 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016045 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018656 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045287 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041910 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050519 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023275 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037009 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030342 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011015 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022740 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014650 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014438 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025581 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021648 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028925 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011411 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021422 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015435 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010822 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012082 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023098 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040907 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037046 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043211 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020120 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029522 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024146 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024444 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014670 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023801 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018837 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025522 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017676 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192923
Printed all double excitations greater than 0.010546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2255 %
Double Excitation Contribution : 6.7745 %
||T1||/||T2|| : 3.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.582783 |
| 2 3 | 2 1 | 29 | | -0.324109 |
| 3 2 | 1 1 | 13 | | -0.582783 |
| 3 2 | 2 1 | 14 | | 0.324109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013420 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013420 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015122 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015122 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015122 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015122 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.019764 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.022802 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023299 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037011 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030388 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023065 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020475 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027870 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011093 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020920 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015106 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.010859 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.047778 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013957 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027183 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016112 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018741 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010859 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012128 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040950 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037159 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043386 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020217 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029704 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024307 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010446 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.010926 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022487 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014494 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014259 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023188 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018542 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025135 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017652 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011994 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011011 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012227 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015140 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015953 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011324 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011011 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012227 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015140 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015953 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011324 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023065 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.044542 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.041712 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050352 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010668 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023188 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019764 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022802 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010859 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047778 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013957 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027183 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016112 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018741 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044542 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041712 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050352 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023299 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037011 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030388 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010446 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.010926 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022487 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014494 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010668 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023188 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020475 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027870 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011093 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020920 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015106 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010859 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012128 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023065 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040950 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037159 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043386 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020217 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029704 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024307 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023065 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014259 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023188 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018542 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025135 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017652 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193107
Printed all double excitations greater than 0.010411
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408139 11.106029
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.553051885898682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0486 %
Double Excitation Contribution : 6.9514 %
||T1||/||T2|| : 3.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.580115 |
| 2 3 | 2 1 | 29 | | -0.326989 |
| 3 2 | 1 1 | 13 | | 0.580115 |
| 3 2 | 2 1 | 14 | | -0.326989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013349 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013349 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015027 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014892 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014892 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015027 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.019656 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.022691 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023275 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037009 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030342 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023098 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021648 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028925 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011411 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021422 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015435 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.010777 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.047552 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013916 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027073 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016045 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018656 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010822 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012082 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040907 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037046 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043211 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020120 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029522 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024146 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011015 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.022740 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014650 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014670 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023801 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018837 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025522 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017676 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011968 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011024 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012186 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015110 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015891 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011293 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011024 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012186 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015110 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015891 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011293 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024444 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045287 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041910 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050519 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014438 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019656 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022691 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010777 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047552 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013916 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027073 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016045 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018656 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045287 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041910 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050519 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023275 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037009 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030342 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011015 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022740 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014650 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014438 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025581 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021648 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028925 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011411 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021422 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015435 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010822 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012082 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023098 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040907 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037046 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043211 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020120 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029522 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024146 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024444 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014670 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023801 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018837 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025522 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017676 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192923
Printed all double excitations greater than 0.010546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.475249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050077816 11.0208223519
2 0.4093227194 11.1382377842
3 0.4740148838 12.8986011243
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.556183157290647
@@ 4 2 -106.551868219416903
@@ 4 3 -106.487176055043463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6438 %
Double Excitation Contribution (+/-): 0.6335 % / 1.7228 %
||T1||/||T2|| : 6.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579240 |
| 2 3 | 2 1 | 29 | | -0.349716 |
| 3 2 | 1 1 | 13 | | 0.579240 |
| 3 2 | 2 1 | 14 | | -0.349716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006660 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006660 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007405 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007511 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007511 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007405 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009639 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010124 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010957 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011621 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011621 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018508 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015164 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010256 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011145 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015039 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011428 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008320 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022053 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024080 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006517 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006976 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012253 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013589 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006764 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008008 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007731 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009337 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012976 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019768 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015298 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018300 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017869 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021428 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008853 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010013 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012329 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014701 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010164 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012028 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011089 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012293 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007110 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007864 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010672 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006150 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009243 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009123 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012915 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007934 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009277 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006380 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006550 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007539 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007928 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006550 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007539 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007928 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011591 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022345 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020891 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025225 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012476 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009639 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010124 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010957 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011621 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022053 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024080 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006517 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006976 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012253 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013589 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006764 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008008 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007731 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009337 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020891 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025225 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011621 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018508 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015164 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011089 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012293 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007110 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007864 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012476 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011145 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015039 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011428 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008320 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010256 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019768 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018300 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021428 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010013 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014701 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012028 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011591 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012976 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010672 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009243 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012915 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009277 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006380 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015298 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006150 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017869 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009123 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008853 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012329 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007934 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.006140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5324 %
Double Excitation Contribution (+/-): 0.6668 % / 1.8008 %
||T1||/||T2|| : 6.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.594410 |
| 2 3 | 2 1 | 29 | | -0.333506 |
| 3 2 | 1 1 | 13 | | -0.594410 |
| 3 2 | 2 1 | 14 | | 0.333506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006861 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006861 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007634 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007634 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007634 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007634 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009933 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010421 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.011295 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011974 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011990 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019068 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015607 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010636 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011139 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014815 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011073 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007992 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022710 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024800 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006711 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007172 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012583 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013959 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006966 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008243 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007950 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009594 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013835 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020435 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016131 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018895 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018795 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022034 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009359 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010295 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012923 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015042 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010608 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012307 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010567 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011746 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006775 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007511 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010406 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008879 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009278 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012466 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008060 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008792 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006748 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007758 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008145 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006748 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007758 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008145 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012667 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023478 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021714 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.026129 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007323 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013033 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009933 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010421 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.011295 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011974 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022710 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024800 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006711 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007172 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012583 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013959 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006966 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008243 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007950 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009594 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023478 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021714 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.026129 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011990 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019068 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015607 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010567 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011746 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006775 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007511 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007323 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013033 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011139 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014815 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011073 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007992 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010636 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020435 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018895 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022034 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010295 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015042 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012307 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012667 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013835 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010406 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008879 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012466 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008792 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016131 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018795 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009278 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009359 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012923 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008060 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution (+/-): 0.9375 % / 1.9957 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.976527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046673 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.035628 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.038730 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.035628 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.038730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
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= 0.474015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404998 11.020558
2 0.409313 11.137969
3 0.474002 12.898263
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.487188486110071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6438 %
Double Excitation Contribution (+/-): 0.6335 % / 1.7228 %
||T1||/||T2|| : 6.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579240 |
| 2 3 | 2 1 | 29 | | -0.349716 |
| 3 2 | 1 1 | 13 | | 0.579240 |
| 3 2 | 2 1 | 14 | | -0.349716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006660 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006660 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007405 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007511 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007511 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007405 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009639 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010124 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010957 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011621 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011621 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018508 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015164 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010256 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011145 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015039 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011428 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008320 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022053 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024080 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006517 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006976 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012253 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013589 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006764 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008008 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007731 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009337 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012976 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019768 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015298 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018300 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017869 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021428 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008853 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010013 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012329 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014701 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010164 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012028 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011089 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012293 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007110 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007864 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010672 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006150 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009243 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009123 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012915 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007934 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009277 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006380 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006550 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007539 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007928 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006550 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007539 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007928 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011591 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022345 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020891 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025225 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012476 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009639 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010124 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010957 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011621 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022053 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024080 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006517 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006976 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012253 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013589 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006764 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008008 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007731 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009337 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020891 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025225 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011621 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018508 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015164 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011089 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012293 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007110 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007864 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012476 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011145 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015039 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011428 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008320 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010256 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019768 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018300 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021428 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010013 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014701 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012028 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011591 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012976 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010672 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009243 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012915 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009277 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006380 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015298 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006150 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017869 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009123 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008853 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012329 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007934 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.006140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5324 %
Double Excitation Contribution (+/-): 0.6668 % / 1.8008 %
||T1||/||T2|| : 6.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.594410 |
| 2 3 | 2 1 | 29 | | -0.333506 |
| 3 2 | 1 1 | 13 | | -0.594410 |
| 3 2 | 2 1 | 14 | | 0.333506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006861 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006861 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007634 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007634 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007634 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007634 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009933 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010421 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.011295 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011974 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011990 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019068 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015607 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010636 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011139 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014815 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011073 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007992 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022710 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024800 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006711 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007172 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012583 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013959 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006966 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008243 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007950 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009594 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013835 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020435 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016131 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018895 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018795 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022034 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009359 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010295 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012923 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015042 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010608 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012307 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010567 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011746 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006775 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007511 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010406 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008879 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009278 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012466 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008060 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008792 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006748 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007758 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008145 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006748 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007758 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008145 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012667 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023478 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021714 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.026129 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007323 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013033 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009933 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010421 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.011295 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011974 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022710 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024800 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006711 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007172 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012583 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013959 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006966 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008243 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007950 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009594 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023478 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021714 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.026129 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011990 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019068 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015607 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010567 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011746 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006775 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007511 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007323 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013033 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011139 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014815 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011073 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007992 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010636 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020435 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018895 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022034 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010295 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015042 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012307 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012667 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013835 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010406 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008879 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012466 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008792 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016131 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018795 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009278 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009359 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012923 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008060 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.006283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution (+/-): 0.9375 % / 1.9957 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.976527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046673 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.035628 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.038730 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.035628 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.038730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
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= 0.409313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404961 11.019561
2 0.409295 11.137497
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.551895439861411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6905 %
Double Excitation Contribution (+/-): 0.6180 % / 1.6915 %
||T1||/||T2|| : 6.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579439 |
| 2 3 | 2 1 | 29 | | -0.349725 |
| 3 2 | 1 1 | 13 | | 0.579439 |
| 3 2 | 2 1 | 14 | | -0.349725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006655 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006655 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007398 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007505 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007505 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007398 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009303 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009822 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010621 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011316 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011581 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018459 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015155 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010023 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011037 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014930 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011398 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008314 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021629 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023676 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006465 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006926 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012168 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013506 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006741 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007984 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007701 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009305 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012725 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019427 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015060 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018055 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017640 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021195 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008804 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009968 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012278 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014650 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010157 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012020 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010903 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012115 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007068 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007823 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010515 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009135 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009028 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012805 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007903 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009247 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006377 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006526 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007518 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007922 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007518 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007922 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011381 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022033 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020661 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025007 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012322 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009303 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.009822 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010621 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011316 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021629 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023676 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006465 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006926 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012168 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013506 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006741 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007984 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007701 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009305 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022033 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020661 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025007 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011581 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018459 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015155 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010903 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012115 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007068 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007823 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012322 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011037 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014930 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011398 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008314 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010023 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019427 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018055 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021195 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009968 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014650 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012020 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011381 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012725 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010515 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009135 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012805 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009247 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006377 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015060 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017640 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009028 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008804 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012278 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007903 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.006079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5813 %
Double Excitation Contribution (+/-): 0.6503 % / 1.7684 %
||T1||/||T2|| : 6.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.594651 |
| 2 3 | 2 1 | 29 | | -0.333451 |
| 3 2 | 1 1 | 13 | | -0.594651 |
| 3 2 | 2 1 | 14 | | 0.333451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006856 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006856 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007627 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007627 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007627 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007627 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009587 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010106 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010947 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011656 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011948 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019020 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015599 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010400 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011034 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014708 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011041 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007983 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022271 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024379 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006656 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007122 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012493 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013872 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006941 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008218 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007918 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009562 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013572 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020086 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015883 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018642 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018558 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021794 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009307 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010248 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012869 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014990 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010600 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012299 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010383 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011568 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006731 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007468 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010258 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008775 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009183 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012360 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008026 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008759 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006240 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006723 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007736 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008138 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006240 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006723 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007736 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008138 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012478 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023166 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021477 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025905 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007249 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012896 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009587 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010106 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010947 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011656 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022271 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024379 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006656 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007122 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012493 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013872 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006941 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008218 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007918 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009562 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023166 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021477 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025905 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011948 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019020 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015599 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010383 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011568 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006731 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007468 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007249 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012896 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011034 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014708 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011041 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007983 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010400 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020086 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018642 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021794 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010248 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014990 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012299 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012478 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013572 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010258 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008775 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012360 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008759 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015883 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018558 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009183 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009307 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012869 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008026 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.006221
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404970 11.019782
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.556221401650873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6936 %
Double Excitation Contribution (+/-): 0.6170 % / 1.6893 %
||T1||/||T2|| : 6.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.579440 |
| 2 3 | 2 1 | 29 | | -0.349740 |
| 3 2 | 1 1 | 13 | | 0.579440 |
| 3 2 | 2 1 | 14 | | -0.349740 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006654 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006654 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007398 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007505 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007505 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007398 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009289 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009807 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010607 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011301 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011577 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018455 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015152 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010011 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011032 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014923 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011396 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008313 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021606 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023651 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006457 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006916 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012161 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013499 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006739 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007982 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007698 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009302 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012710 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019405 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015044 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018036 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017627 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021180 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008800 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009963 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012275 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014647 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010153 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012017 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010895 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012106 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007063 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007819 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010506 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009129 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009020 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012797 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007900 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009244 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006375 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006522 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007514 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007918 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006522 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007514 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007918 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011366 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022012 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020644 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024991 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012314 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009289 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.009807 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010607 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011301 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021606 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023651 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006457 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006916 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012161 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013499 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006739 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007982 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007698 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009302 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022012 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020644 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024991 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011577 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018455 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015152 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010895 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012106 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007063 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007819 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012314 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011032 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014923 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011396 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008313 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010011 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019405 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018036 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021180 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009963 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014647 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012017 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011366 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012710 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010506 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009129 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012797 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009244 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006375 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015044 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017627 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009020 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008800 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012275 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007900 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.006075
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.6878935122
Total MP2 energy: -106.9545796807
Total CC2 energy: -106.9577367444
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2266855 | 6.16843 | 49751.707 | 92.96 |
| ^1A1 | 2 | 0.3073083 | 8.36228 | 67446.381 | 92.93 |
| ^1A1 | 3 | 0.3553335 | 9.66912 | 77986.686 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2253615 | 6.13240 | 49461.126 | 97.43 |
| ^3A1 | 2 | 0.3044696 | 8.28504 | 66823.355 | 97.30 |
| ^3A1 | 3 | 0.3546872 | 9.65153 | 77844.847 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2994686 | 8.14895 | 65725.754 | 92.92 |
| ^1B1 | 2 | 0.3109216 | 8.46061 | 68239.410 | 93.39 |
| ^1B1 | 3 | 0.3798395 | 10.33596 | 83365.135 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2983393 | 8.11823 | 65477.910 | 97.29 |
| ^3B1 | 2 | 0.3089716 | 8.40755 | 67811.430 | 97.74 |
| ^3B1 | 3 | 0.3784621 | 10.29848 | 83062.834 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2994686 | 8.14895 | 65725.754 | 92.92 |
| ^1B2 | 2 | 0.3109216 | 8.46061 | 68239.410 | 93.39 |
| ^1B2 | 3 | 0.3798395 | 10.33596 | 83365.135 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2983393 | 8.11823 | 65477.910 | 97.29 |
| ^3B2 | 2 | 0.3089716 | 8.40755 | 67811.430 | 97.74 |
| ^3B2 | 3 | 0.3784621 | 10.29848 | 83062.834 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3816441 | 10.38507 | 83761.206 | 93.37 |
| ^1A2 | 2 | 0.3829233 | 10.41987 | 84041.958 | 93.54 |
| ^1A2 | 3 | 0.4404298 | 11.98471 | 96663.176 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3795463 | 10.32798 | 83300.779 | 97.66 |
| ^3A2 | 2 | 0.3826531 | 10.41252 | 83982.658 | 97.55 |
| ^3A2 | 3 | 0.4408714 | 11.99672 | 96760.094 | 97.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7310512876
2 ^1A1 -106.6504284196
3 ^1A1 -106.6024032561
1 ^3A1 -106.7323752681
2 ^3A1 -106.6532671331
3 ^3A1 -106.6030495202
1 ^1B1 -106.6582681716
2 ^1B1 -106.6468151104
3 ^1B1 -106.5778972357
1 ^3B1 -106.6593974330
2 ^3B1 -106.6487651342
3 ^3B1 -106.5792746207
1 ^1B2 -106.6582681716
2 ^1B2 -106.6468151104
3 ^1B2 -106.5778972357
1 ^3B2 -106.6593974330
2 ^3B2 -106.6487651342
3 ^3B2 -106.5792746207
1 ^1A2 -106.5760926069
2 ^1A2 -106.5748134059
3 ^1A2 -106.5173069052
1 ^3A2 -106.5781904629
2 ^3A2 -106.5750835962
3 ^3A2 -106.5168653132
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9577367444
Total CCSD energy: -106.9536318165
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2605906 | 7.09103 | 57193.023 | 95.55 |
| ^1A1 | 2 | 0.3440706 | 9.36264 | 75514.764 | 95.64 |
| ^1A1 | 3 | 0.3970653 | 10.80470 | 87145.765 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2558806 | 6.96287 | 56159.310 | 98.47 |
| ^3A1 | 2 | 0.3387172 | 9.21696 | 74339.836 | 98.49 |
| ^3A1 | 3 | 0.3947584 | 10.74192 | 86639.453 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3334247 | 9.07295 | 73178.269 | 95.66 |
| ^1B1 | 2 | 0.3367008 | 9.16209 | 73897.282 | 95.49 |
| ^1B1 | 3 | 0.4166337 | 11.33718 | 91440.528 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3306783 | 8.99821 | 72575.492 | 98.55 |
| ^3B1 | 2 | 0.3326432 | 9.05168 | 73006.734 | 98.54 |
| ^3B1 | 3 | 0.4148400 | 11.28837 | 91046.864 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3334247 | 9.07295 | 73178.269 | 95.66 |
| ^1B2 | 2 | 0.3367008 | 9.16209 | 73897.282 | 95.49 |
| ^1B2 | 3 | 0.4166337 | 11.33718 | 91440.528 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3306783 | 8.99821 | 72575.492 | 98.55 |
| ^3B2 | 2 | 0.3326432 | 9.05168 | 73006.734 | 98.54 |
| ^3B2 | 3 | 0.4148400 | 11.28837 | 91046.864 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4078845 | 11.09910 | 89520.296 | 95.61 |
| ^1A2 | 2 | 0.4093855 | 11.13995 | 89849.729 | 95.81 |
| ^1A2 | 3 | 0.4750040 | 12.92552 | 104251.333 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4041213 | 10.99670 | 88694.375 | 98.64 |
| ^3A2 | 2 | 0.4088771 | 11.12611 | 89738.149 | 98.57 |
| ^3A2 | 3 | 0.4752494 | 12.93219 | 104305.179 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6930412254
2 ^1A1 -106.6095612329
3 ^1A1 -106.5565664894
1 ^3A1 -106.6977511700
2 ^3A1 -106.6149145958
3 ^3A1 -106.5588734210
1 ^1B1 -106.6202070854
2 ^1B1 -106.6169310242
3 ^1B1 -106.5369981106
1 ^3B1 -106.6229535416
2 ^3B1 -106.6209886581
3 ^3B1 -106.5387917785
1 ^1B2 -106.6202070854
2 ^1B2 -106.6169310242
3 ^1B2 -106.5369981106
1 ^3B2 -106.6229535416
2 ^3B2 -106.6209886581
3 ^3B2 -106.5387917785
1 ^1A2 -106.5457473342
2 ^1A2 -106.5442463273
3 ^1A2 -106.4786277894
1 ^3A2 -106.5495105068
2 ^3A2 -106.5447547197
3 ^3A2 -106.4783824489
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9536318165
Total CC3 energy: -106.9611909388
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2586887 | 7.03928 | 56775.614 | 92.32 |
| ^1A1 | 2 | 0.3428003 | 9.32807 | 75235.972 | 92.49 |
| ^1A1 | 3 | 0.3954111 | 10.75968 | 86782.695 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2553346 | 6.94801 | 56039.458 | 97.27 |
| ^3A1 | 2 | 0.3384554 | 9.20984 | 74282.372 | 97.25 |
| ^3A1 | 3 | 0.3939076 | 10.71877 | 86452.726 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3327739 | 9.05524 | 73035.426 | 92.68 |
| ^1B1 | 2 | 0.3360730 | 9.14501 | 73759.493 | 92.70 |
| ^1B1 | 3 | 0.4154668 | 11.30543 | 91184.414 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3306329 | 8.99698 | 72565.537 | 97.42 |
| ^3B1 | 2 | 0.3328985 | 9.05863 | 73062.774 | 97.53 |
| ^3B1 | 3 | 0.4138200 | 11.26061 | 90822.981 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3327739 | 9.05524 | 73035.426 | 92.68 |
| ^1B2 | 2 | 0.3360730 | 9.14501 | 73759.493 | 92.70 |
| ^1B2 | 3 | 0.4154668 | 11.30543 | 91184.414 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3306329 | 8.99698 | 72565.537 | 97.42 |
| ^3B2 | 2 | 0.3328985 | 9.05863 | 73062.774 | 97.53 |
| ^3B2 | 3 | 0.4138200 | 11.26061 | 90822.981 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4081391 | 11.10603 | 89576.167 | 93.05 |
| ^1A2 | 2 | 0.4096924 | 11.14830 | 89917.082 | 93.23 |
| ^1A2 | 3 | 0.4736717 | 12.88926 | 103958.930 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4049695 | 11.01978 | 88880.539 | 97.69 |
| ^3A2 | 2 | 0.4092955 | 11.13750 | 89829.978 | 97.58 |
| ^3A2 | 3 | 0.4740025 | 12.89826 | 104031.513 | 97.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7025022061
2 ^1A1 -106.6183906234
3 ^1A1 -106.5657798836
1 ^3A1 -106.7058563784
2 ^3A1 -106.6227355439
3 ^3A1 -106.5672833323
1 ^1B1 -106.6284170498
2 ^1B1 -106.6251179560
3 ^1B1 -106.5457241738
1 ^3B1 -106.6305580228
2 ^3B1 -106.6282924448
3 ^3B1 -106.5473709854
1 ^1B2 -106.6284170498
2 ^1B2 -106.6251179560
3 ^1B2 -106.5457241738
1 ^3B2 -106.6305580228
2 ^3B2 -106.6282924448
3 ^3B2 -106.5473709854
1 ^1A2 -106.5530518859
2 ^1A2 -106.5514985656
3 ^1A2 -106.4875191987
1 ^3A2 -106.5562214017
2 ^3A2 -106.5518954399
3 ^3A2 -106.4871884861
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6401.232 784.307
Date and time (Linux) : Wed Oct 9 17:25:19 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 46 minutes 43 seconds
Total wall time used in DALTON: 13 minutes 5 seconds
Date and time (Linux) : Wed Oct 9 17:25:19 2019
Host name : nazare065.cluster
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