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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:48:15 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:16 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.839477734 1.75D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972571
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.932359586 8.18D-01 -9.29D-02 4 1 1 0
Virial theorem: -V/T = 2.009822
@ MULPOP Li 0.38; F -0.38;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.953915330 9.87D-02 -2.16D-02 4 1 1 0
Virial theorem: -V/T = 1.996452
@ MULPOP Li 0.42; F -0.42;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.955117128 2.19D-02 -1.20D-03 4 1 1 0
Virial theorem: -V/T = 1.997060
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 5 -106.955221965 5.14D-03 -1.05D-04 4 1 1 0
Virial theorem: -V/T = 1.997068
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 6 -106.955228902 1.12D-03 -6.94D-06 4 1 1 0
Virial theorem: -V/T = 1.997087
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 7 -106.955229184 1.74D-04 -2.82D-07 4 1 1 0
Virial theorem: -V/T = 1.997090
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 8 -106.955229188 1.99D-05 -4.23D-09 4 1 1 0
Virial theorem: -V/T = 1.997089
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 9 -106.955229188 4.00D-06 -5.64D-11 4 1 1 0
Virial theorem: -V/T = 1.997089
@ MULPOP Li 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 10 -106.955229188 5.26D-07 -1.21D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.955229188198 5.26D-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 -26.12436103 -2.40397931 -1.40545393 -0.52613685 0.00315177
0.06161846 0.11043240 0.19020872 0.23419848 0.30916131
0.38538590 0.56456795 0.73696890 0.75558761 0.77281254
0.97189426 1.15025603 1.30379213 1.53812180 2.15855164
2.55169203 3.28943763 3.97117625 4.56436964
2 B1 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585
0.72939333 0.76692737 0.95041169 0.97086593 1.29899594
2.78519623 4.36784002 7.52472895 7.53045610 9.18713795
9.45756423
3 B2 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585
0.72939333 0.76692737 0.95041169 0.97086593 1.29899594
2.78519623 4.36784002 7.52472895 7.53045610 9.18713795
9.45756423
4 A2 0.23419848 0.73696890 0.77281254 2.55169203 7.52503418
9.10925719
E(LUMO) : 0.00315177 au (symmetry 1)
- E(HOMO) : -0.50462124 au (symmetry 3)
------------------------------------------
gap : 0.50777301 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.563 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.955229188198
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.755229188198
@ Final gradient norm: 0.000000525610
Date and time (Linux) : Wed Oct 9 16:48:16 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0002 -0.9854 -0.0921 0.0388 -0.0298 0.0045 0.0530
2 Li :s -0.0011 0.0109 0.2821 -0.6271 0.2482 -0.2160 0.8584
3 Li :s -0.0024 0.0255 -0.0240 0.0903 -0.4717 0.1782 1.0773
4 Li :s 0.0004 -0.0028 -0.1361 0.3145 1.1453 -0.6080 -2.8185
5 Li :pz -0.0048 0.1481 0.3998 -1.0806 -0.2111 -0.3496 -0.7271
6 Li :pz 0.0027 -0.0800 -0.2047 0.6121 0.0152 1.0129 -0.3724
7 Li :pz 0.0018 -0.0563 -0.1537 0.4139 -0.3711 -1.1678 0.7012
8 Li :dxx 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466
9 Li :dyy 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466
10 Li :dzz -0.0003 0.0075 0.0179 -0.0533 0.0276 -0.0469 -0.1114
11 Li :dxx 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733
12 Li :dyy 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733
13 Li :dzz 0.0002 -0.0053 -0.0156 0.0641 -0.0428 0.1467 0.4575
14 Li :fxxz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161
15 Li :fyyz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161
16 Li :fzzz -0.0002 0.0001 0.0020 -0.0025 -0.0004 -0.0308 0.0146
17 F :s -0.9946 0.0016 -0.0091 -0.0008 -0.0003 -0.0043 -0.0051
18 F :s 0.0182 -0.0609 0.9375 0.0575 -0.0270 0.0408 -0.0070
19 F :s -0.0069 0.0053 0.0117 -0.0263 0.0034 0.0070 -0.0004
20 F :s 0.0027 -0.0427 -0.0963 0.3197 -0.0473 0.0825 0.1238
21 F :pz 0.0006 0.0346 -0.0316 0.9344 0.0082 0.0155 0.0187
22 F :pz 0.0001 0.0018 -0.0260 0.0212 -0.0035 0.0269 0.0113
23 F :pz -0.0010 0.0061 0.0240 -0.0316 0.0091 -0.0619 -0.0951
27 F :dxx -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024
28 F :dyy -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024
29 F :dzz -0.0029 0.0003 0.0151 -0.0297 0.0019 0.0039 -0.0000
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0852 0.0000 0.0545 -0.1226 -0.1691 -0.0000 0.0177
2 Li :s 0.8020 0.0000 0.0039 0.3625 -0.2932 -0.0000 0.0834
3 Li :s 0.4659 -0.0000 0.1103 -0.0726 0.7046 -0.0000 -0.2556
4 Li :s -1.5304 -0.0000 0.3254 1.7355 1.0615 0.0000 -0.2559
5 Li :pz -0.9514 0.0000 1.6872 -0.9028 2.6368 -0.0000 0.4429
6 Li :pz 1.9805 -0.0000 -2.6636 1.2337 -2.8145 0.0000 0.4245
7 Li :pz -0.3880 -0.0000 -0.0138 0.0830 -0.5730 0.0000 -0.3623
8 Li :dxx -0.0825 0.1242 -0.1461 0.1115 0.3586 -0.5893 0.1358
9 Li :dyy -0.0825 -0.1242 -0.1461 0.1115 0.3586 0.5893 0.1358
10 Li :dzz -0.0467 -0.0000 0.1753 0.4310 -0.0329 -0.0000 -0.2437
11 Li :dxx 0.4034 -0.5835 0.1738 -0.6151 -0.5745 0.3790 -0.0381
12 Li :dyy 0.4034 0.5835 0.1738 -0.6151 -0.5745 -0.3790 -0.0381
13 Li :dzz -0.2117 -0.0000 -0.8128 -0.9020 -0.0967 0.0000 0.4164
14 Li :fxxz -0.0825 0.0225 0.0624 -0.1138 0.2070 0.2965 -0.4936
15 Li :fyyz -0.0825 -0.0225 0.0624 -0.1138 0.2070 -0.2965 -0.4936
16 Li :fzzz -0.0940 -0.0000 0.1022 -0.0811 0.2786 -0.0000 0.1857
17 F :s -0.0060 -0.0000 0.0287 0.0149 0.0137 -0.0000 0.0089
18 F :s -0.1123 -0.0000 0.2682 0.1220 -0.1436 -0.0000 0.0845
19 F :s -0.0467 0.0000 -0.1078 -0.0007 0.0984 -0.0000 -0.0727
20 F :s 0.3673 0.0000 0.4337 -0.3010 -1.3017 0.0000 -0.1473
21 F :pz 0.0401 0.0000 0.1870 0.0167 0.2492 0.0000 -0.1648
22 F :pz 0.0805 -0.0000 -0.1464 -0.0404 -0.1659 -0.0000 0.0736
23 F :pz -0.0235 0.0000 0.3856 0.2971 0.1877 -0.0000 -0.2799
24 F :dxx -0.0040 -0.0001 -0.0130 -0.0020 0.0083 0.0016 -0.0078
25 F :dyy -0.0040 0.0001 -0.0130 -0.0020 0.0083 -0.0016 -0.0078
26 F :dzz -0.0031 -0.0000 -0.0116 -0.0003 0.0045 0.0000 -0.0061
27 F :dxx -0.0307 -0.0054 -0.0762 0.0049 0.0778 -0.0066 -0.0624
28 F :dyy -0.0307 0.0054 -0.0762 0.0049 0.0778 0.0066 -0.0624
29 F :dzz -0.0467 0.0000 -0.0814 -0.0051 0.0909 -0.0000 -0.0413
30 F :fxxz -0.0056 0.0005 0.0092 0.0024 0.0102 0.0007 -0.0041
31 F :fyyz -0.0056 -0.0005 0.0092 0.0024 0.0102 -0.0007 -0.0041
32 F :fzzz -0.0052 0.0000 0.0101 0.0024 0.0118 0.0000 -0.0041
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 0.0000
2 Li :px 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000
3 Li :px 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 -0.0000
4 Li :dxz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 0.0000
5 Li :dxz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000
6 Li :fxxx 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041
7 Li :fxyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124
8 Li :fxzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000
9 F :px -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000
10 F :px -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 0.0000
11 F :px -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000
13 F :dxz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000
14 F :fxxx 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001
15 F :fxyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002
16 F :fxzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :px 2.5891 -5.7102 -2.3252 -3.4700
2 Li :px -0.1317 2.1497 1.2481 1.8241
3 Li :px -1.3387 2.4342 0.8907 1.3290
4 Li :dxz -1.2835 -1.2319 -0.9523 -1.0353
5 Li :dxz 0.2649 0.2430 -0.4277 0.1402
6 Li :fxxx -0.2345 0.3785 0.0092 0.0896
7 Li :fxyy -0.2345 0.3785 0.0092 0.0896
8 Li :fxzz -0.9428 -0.3627 -0.6417 -0.3353
9 F :px 0.2245 0.2804 -0.1690 -0.2852
10 F :px 0.0291 0.0405 -1.6137 0.1115
11 F :px 1.0449 1.0074 3.0925 1.4433
12 F :dxz 0.0103 0.0182 0.0104 0.0033
13 F :dxz -0.0582 -0.0172 0.0512 -1.1323
14 F :fxxx -0.0038 -0.0041 0.1073 -0.0161
15 F :fxyy -0.0038 -0.0041 0.1073 -0.0161
16 F :fxzz -0.0022 -0.0039 0.1072 -0.0112
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 -0.0000
2 Li :py 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000
3 Li :py 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 0.0000
4 Li :dyz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 -0.0000
5 Li :dyz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000
6 Li :fxxy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124
7 Li :fyyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041
8 Li :fyzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000
9 F :py -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000
10 F :py -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 -0.0000
11 F :py -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000
13 F :dyz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000
14 F :fxxy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002
15 F :fyyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001
16 F :fyzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000
Orbital 8 9 10 11
1 Li :py 2.5891 -5.7102 -2.3252 -3.4700
2 Li :py -0.1317 2.1497 1.2481 1.8241
3 Li :py -1.3387 2.4342 0.8907 1.3290
4 Li :dyz -1.2835 -1.2319 -0.9523 -1.0353
5 Li :dyz 0.2649 0.2430 -0.4277 0.1402
6 Li :fxxy -0.2345 0.3785 0.0092 0.0896
7 Li :fyyy -0.2345 0.3785 0.0092 0.0896
8 Li :fyzz -0.9428 -0.3627 -0.6417 -0.3353
9 F :py 0.2245 0.2804 -0.1690 -0.2852
10 F :py 0.0291 0.0405 -1.6137 0.1115
11 F :py 1.0449 1.0074 3.0925 1.4433
12 F :dyz 0.0103 0.0182 0.0104 0.0033
13 F :dyz -0.0582 -0.0172 0.0512 -1.1323
14 F :fxxy -0.0038 -0.0041 0.1073 -0.0161
15 F :fyyy -0.0038 -0.0041 0.1073 -0.0161
16 F :fyzz -0.0022 -0.0039 0.1072 -0.0112
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2485 -1.1786 0.8493 -0.2279 0.0554 0.0817
2 Li :dxy 1.1669 0.7580 -0.4933 0.0673 -0.0332 -0.0219
3 Li :fxyz -0.0450 0.5929 0.8050 -0.2812 0.0287 0.1039
4 F :dxy 0.0003 0.0031 0.0127 -0.0092 -0.0274 1.1680
5 F :dxy 0.0107 -0.0132 0.0039 1.0561 0.0021 -0.6242
6 F :fxyz -0.0009 0.0013 0.0008 -0.0019 1.0008 0.0293
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:16 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2655707937321807
Iter. 1: Coupled cluster CC2 energy : -107.2654185772619684
Iter. 2: Coupled cluster CC2 energy : -107.2684890697194646
Iter. 3: Coupled cluster CC2 energy : -107.2694987132708917
Iter. 4: Coupled cluster CC2 energy : -107.2693588709953900
Iter. 5: Coupled cluster CC2 energy : -107.2693428177816486
Iter. 6: Coupled cluster CC2 energy : -107.2693646437962087
Iter. 7: Coupled cluster CC2 energy : -107.2693664772182842
Iter. 8: Coupled cluster CC2 energy : -107.2693655775004373
Iter. 9: Coupled cluster CC2 energy : -107.2693655645288402
Iter. 10: Coupled cluster CC2 energy : -107.2693655092830340
Iter. 11: Coupled cluster CC2 energy : -107.2693654974808055
Iter. 12: Coupled cluster CC2 energy : -107.2693654970932187
CC2 energy converged to within 0.10D-07 is -107.269365497093
Final 2-norm of the CC vector function: 9.90607315D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total MP2 energy: -107.2655707937
Total CC2 energy: -107.2693654971
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2363807419 6.4322471874
2 0.3093082119 8.4167045938
3 0.3161185962 8.6020245774
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.032984755204623
@@ 1 2 -106.960057285175338
@@ 1 3 -106.953246900883173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4275 %
Double Excitation Contribution : 7.5725 %
||T1||/||T2|| : 3.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.852255 |
| 1 1 | 2 4 | 86 | | -0.303108 |
| 1 1 | 3 4 | 87 | | 0.251337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.056932 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063470 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.071975 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.056697 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063470 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.071975 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.056697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192278
Printed all double excitations greater than 0.055036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9869 %
Double Excitation Contribution : 7.0131 %
||T1||/||T2|| : 3.6413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.604008 |
| 2 2 | 2 1 | 114 | | -0.291808 |
| 3 3 | 1 1 | 128 | | -0.604008 |
| 3 3 | 2 1 | 129 | | 0.291808 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063878 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062110 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063878 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192859
Printed all double excitations greater than 0.052965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0758 %
Double Excitation Contribution : 7.9242 %
||T1||/||T2|| : 3.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.240419 |
| 2 2 | 1 1 | 113 | | 0.602441 |
| 2 2 | 2 1 | 114 | | -0.230421 |
| 3 3 | 1 1 | 128 | | 0.602441 |
| 3 3 | 2 1 | 129 | | -0.230421 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.061638 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.061165 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059870 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061638 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.061165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191912
Printed all double excitations greater than 0.056300
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2356044910 6.4111243262
2 0.3032437474 8.2516821206
3 0.3074811202 8.3669869001
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.033761006093755
@@ 1 2 -106.966121749661355
@@ 1 3 -106.961884376854385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9394 %
Double Excitation Contribution (+/-): 1.1194 % / 1.9413 %
||T1||/||T2|| : 5.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.867800 |
| 1 1 | 2 4 | 86 | | -0.316495 |
| 1 1 | 3 4 | 87 | | 0.255115 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.036594 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.036594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6481 %
Double Excitation Contribution (+/-): 0.9481 % / 1.4038 %
||T1||/||T2|| : 6.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.592842 |
| 2 2 | 2 1 | 114 | | -0.324476 |
| 3 3 | 1 1 | 128 | | 0.592842 |
| 3 3 | 2 1 | 129 | | -0.324476 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006370 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007190 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006666 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007167 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.007751 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010333 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008407 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.008709 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015839 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.016774 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007018 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006878 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013492 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013885 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007013 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007156 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.006828 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.007111 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010402 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010929 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.007174 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007863 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010068 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010902 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.012417 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.013068 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006682 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006988 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006370 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007190 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006666 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007167 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007751 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010333 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008407 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008709 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015839 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016774 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007018 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006878 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013492 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013885 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007013 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007156 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006828 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007111 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010402 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.010929 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007174 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007863 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010068 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010902 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012417 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013068 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006682 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006988 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016268 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026997 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.019111 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010799 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.013725 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021446 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010572 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008928 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007921 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010616 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026248 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.024834 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014071 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024160 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023435 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016809 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.016481 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008753 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009694 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.010419 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011867 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.016733 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018778 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.024834 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014071 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018620 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011858 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009135 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.010443 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007666 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006851 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007392 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009192 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024160 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023435 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011858 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009135 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016809 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016481 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.010443 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007666 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008753 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009694 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.010419 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011867 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006851 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.016733 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018778 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007392 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009192 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016268 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026997 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019111 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010799 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.013725 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021446 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010572 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008928 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007921 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010616 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006317 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006859 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006859 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006317 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006859 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.006134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4937 %
Double Excitation Contribution (+/-): 0.7341 % / 1.7722 %
||T1||/||T2|| : 6.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.609343 |
| 2 2 | 2 1 | 114 | | 0.308917 |
| 3 3 | 1 1 | 128 | | 0.609343 |
| 3 3 | 2 1 | 129 | | -0.308917 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006523 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007512 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006842 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007462 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.007996 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010686 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008548 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009061 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016214 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.017691 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006361 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006988 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013773 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014468 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006566 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007039 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007014 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007371 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010752 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011296 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.007467 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008115 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010389 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011262 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012803 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.013491 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006400 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006712 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006523 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007512 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006842 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007462 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.007996 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010686 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008548 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009061 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.016214 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.017691 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006361 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006988 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013773 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014468 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006566 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007039 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007014 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007371 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010752 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011296 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.007467 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.008115 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010389 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011262 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012803 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013491 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006400 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006712 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.017396 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028357 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019973 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011169 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014171 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022131 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010541 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008844 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007674 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.010173 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.029638 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014023 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.027660 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023046 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026966 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.016035 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018778 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009649 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009579 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.011407 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011637 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.018118 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018610 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014023 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.027660 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.019919 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.008551 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012270 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007244 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011007 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008238 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.007635 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023046 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026966 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.008551 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012270 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016035 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018778 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007244 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011007 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009649 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009579 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011407 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011637 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018118 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018610 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008238 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007635 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.017396 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028357 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019973 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011169 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014171 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022131 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010541 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008844 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007674 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010173 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006502 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007050 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006867 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006502 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006867 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.006333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2418144967 6.5801071782
2 0.3053343557 8.3085704664
3 0.3241177089 8.8196915060
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.027551000358301
@@ 2 2 -106.964031141358959
@@ 2 3 -106.945247788199538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5327 %
Double Excitation Contribution : 7.4673 %
||T1||/||T2|| : 3.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.851996 |
| 1 2 | 2 1 | 62 | | -0.309618 |
| 1 2 | 3 1 | 63 | | 0.241415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062274 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.069517 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.055020 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074767 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.080287 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.064414 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.059334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192388
Printed all double excitations greater than 0.054653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.854415 |
| 2 1 | 2 4 | 47 | | -0.407992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063976 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076586 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.054986 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061540 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075186 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.054913 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.059795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7731 %
Double Excitation Contribution : 7.2269 %
||T1||/||T2|| : 3.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.255149 |
| 1 2 | 2 1 | 62 | | 0.823677 |
| 1 2 | 3 1 | 63 | | 0.329875 |
| 1 2 | 4 1 | 64 | | -0.195120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062989 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084231 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060658 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054376 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410977394 6.5606032197
2 0.3042170656 8.2781674545
3 0.3217980578 8.7565705879
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.028267757665262
@@ 2 2 -106.965148431520518
@@ 2 3 -106.947567439325582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3319 %
Double Excitation Contribution (+/-): 0.8393 % / 1.8289 %
||T1||/||T2|| : 6.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.866259 |
| 1 2 | 2 1 | 62 | | -0.329486 |
| 1 2 | 3 1 | 63 | | 0.240690 |
| 1 2 | 4 1 | 64 | | 0.208053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.035283 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033921 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.040111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0653 %
Double Excitation Contribution (+/-): 1.0359 % / 1.8988 %
||T1||/||T2|| : 5.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.867188 |
| 2 1 | 2 4 | 47 | | -0.427996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038392 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.034939 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution (+/-): 0.8339 % / 1.8138 %
||T1||/||T2|| : 6.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.282863 |
| 1 2 | 2 1 | 62 | | 0.825511 |
| 1 2 | 3 1 | 63 | | 0.337335 |
| 1 2 | 4 1 | 64 | | -0.217017 |
| 1 2 | 6 1 | 66 | | 0.203145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038926 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.035473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2418144967 6.5801071782
2 0.3053343557 8.3085704664
3 0.3241177089 8.8196915060
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.027551000358301
@@ 3 2 -106.964031141358944
@@ 3 3 -106.945247788199524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5327 %
Double Excitation Contribution : 7.4673 %
||T1||/||T2|| : 3.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.851996 |
| 1 3 | 2 1 | 68 | | -0.309618 |
| 1 3 | 3 1 | 69 | | 0.241415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074767 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.080287 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.064414 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.059334 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062274 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.069517 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.055020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192388
Printed all double excitations greater than 0.054653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.854415 |
| 3 1 | 2 4 | 47 | | -0.407992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061540 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075186 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.054913 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063976 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076586 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.054986 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.059795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7731 %
Double Excitation Contribution : 7.2269 %
||T1||/||T2|| : 3.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.255149 |
| 1 3 | 2 1 | 68 | | 0.823677 |
| 1 3 | 3 1 | 69 | | 0.329875 |
| 1 3 | 4 1 | 70 | | -0.195120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054376 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071110 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062989 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084231 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410977394 6.5606032197
2 0.3042170656 8.2781674545
3 0.3217980578 8.7565705879
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.028267757665262
@@ 3 2 -106.965148431520518
@@ 3 3 -106.947567439325582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3319 %
Double Excitation Contribution (+/-): 0.8393 % / 1.8289 %
||T1||/||T2|| : 6.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.866259 |
| 1 3 | 2 1 | 68 | | -0.329486 |
| 1 3 | 3 1 | 69 | | 0.240690 |
| 1 3 | 4 1 | 70 | | 0.208053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033921 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.040111 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0653 %
Double Excitation Contribution (+/-): 1.0359 % / 1.8988 %
||T1||/||T2|| : 5.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.867188 |
| 3 1 | 2 4 | 47 | | -0.427996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038067 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038392 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.034939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution (+/-): 0.8339 % / 1.8138 %
||T1||/||T2|| : 6.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.282863 |
| 1 3 | 2 1 | 68 | | 0.825511 |
| 1 3 | 3 1 | 69 | | 0.337335 |
| 1 3 | 4 1 | 70 | | -0.217017 |
| 1 3 | 6 1 | 72 | | 0.203145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.035473 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093080025 8.4166988956
2 0.3105508390 8.4505181959
3 0.3863056499 10.5119114614
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.960057494579161
@@ 4 2 -106.958814658125064
@@ 4 3 -106.883059847210603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6403 %
Double Excitation Contribution : 7.3597 %
||T1||/||T2|| : 3.5479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.602853 |
| 2 3 | 2 1 | 41 | | -0.291252 |
| 3 2 | 1 1 | 25 | | 0.602908 |
| 3 2 | 2 1 | 26 | | -0.291279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058982 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.192500
Printed all double excitations greater than 0.054257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8816 %
Double Excitation Contribution : 7.1184 %
||T1||/||T2|| : 3.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.605283 |
| 2 3 | 2 1 | 41 | | -0.288692 |
| 3 2 | 1 1 | 25 | | -0.605244 |
| 3 2 | 2 1 | 26 | | 0.288672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.058766 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5108 %
Double Excitation Contribution : 7.4892 %
||T1||/||T2|| : 3.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.298056 |
| 2 3 | 2 1 | 41 | | 0.591243 |
| 3 2 | 1 1 | 25 | | 0.297975 |
| 3 2 | 2 1 | 26 | | 0.591087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012554 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012557 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013671 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013213 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013217 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013675 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011289 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020419 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023816 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033511 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.020095 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011840 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013700 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.023730 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.020499 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.011226 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.017444 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.032243 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.028281 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026654 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045806 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.048094 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038102 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.018196 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024017 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.035526 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012195 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011428 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011778 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011560 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020839 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014876 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.010997 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.012633 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013676 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011846 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013707 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.023737 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014274 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014401 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.026649 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026658 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045818 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.048110 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038115 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.018202 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024024 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.035535 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018208 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020218 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029796 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.016838 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011845 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021116 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.013179 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.022705 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014079 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.020930 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.026643 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018216 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020225 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029800 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.016841 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.020504 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.011229 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.030074 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050613 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054673 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.042318 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019833 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.027379 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.040601 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.020836 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014870 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.010991 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.012629 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013674 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014271 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014397 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.030069 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050601 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054655 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.042304 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019828 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.027372 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.040591 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011289 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011851 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021122 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020427 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023825 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033516 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.020100 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.017449 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.032254 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.028290 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.013183 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.022711 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014082 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.020935 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011781 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011563 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012197 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192365
Printed all double excitations greater than 0.010947
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074832867 8.3670458534
2 0.3102286097 8.4417498916
3 0.3849577782 10.4752340065
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.961882210361424
@@ 4 2 -106.959136887388254
@@ 4 3 -106.884407718918027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4937 %
Double Excitation Contribution (+/-): 0.7341 % / 1.7723 %
||T1||/||T2|| : 6.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.609300 |
| 2 3 | 2 1 | 41 | | -0.308860 |
| 3 2 | 1 1 | 25 | | 0.609419 |
| 3 2 | 2 1 | 26 | | -0.308922 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006501 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006500 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006866 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007049 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007048 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006865 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006525 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007514 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006843 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007463 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007996 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010686 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015740 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023908 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029338 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020668 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010787 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.013820 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021698 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006361 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006988 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006566 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007038 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009519 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008551 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010660 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007245 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009515 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008237 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008248 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008547 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009060 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016210 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017687 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.013772 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014467 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007014 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007372 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010753 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011297 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007468 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008115 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010389 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011262 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.012803 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.013491 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010785 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.013817 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021693 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006399 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006710 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014023 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009516 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010656 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009512 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008247 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013922 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014026 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021155 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023044 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025982 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.016036 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018083 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009651 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009967 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011410 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011995 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.018122 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.019053 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006400 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006711 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006524 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007512 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013920 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021151 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025977 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018079 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010399 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012148 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010334 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007133 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009557 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008548 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009061 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.016214 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017691 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014471 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007016 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.007374 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010755 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011299 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007469 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008117 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010391 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011264 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.012805 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.013493 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010401 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012151 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010337 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007134 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009559 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006842 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007462 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007994 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010684 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009965 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011993 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019049 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015737 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023904 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029333 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020664 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006359 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006986 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006564 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007037 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023040 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008548 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009649 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011408 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.016032 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007243 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018118 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.006333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution (+/-): 0.7655 % / 1.8732 %
||T1||/||T2|| : 6.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.618954 |
| 2 3 | 2 1 | 41 | | -0.296710 |
| 3 2 | 1 1 | 25 | | -0.618813 |
| 3 2 | 2 1 | 26 | | 0.296647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006611 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006613 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006989 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006989 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006990 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006990 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.006643 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007653 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006965 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007599 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.008138 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010880 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.018242 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025336 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.030208 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021249 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011002 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014094 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022117 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006732 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006804 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009776 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008634 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010365 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007440 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009416 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008048 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007814 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008732 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009245 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.016548 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.018059 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014045 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014746 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007159 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007520 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010948 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011505 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007620 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008283 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010594 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011482 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013038 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.013739 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011004 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014097 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022122 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014777 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009778 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010367 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009417 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007815 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014536 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014774 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021858 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.024025 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026607 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016641 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018428 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010029 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010110 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.011728 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012114 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.018556 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.019325 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006645 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007655 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014538 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021863 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026613 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018433 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008423 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011444 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012130 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010299 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006937 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009230 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008730 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009243 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016544 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018055 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014041 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014742 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007157 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007518 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010946 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011502 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007619 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008281 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010591 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011480 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013035 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.013736 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008423 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011442 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012128 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010297 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006936 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009228 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006967 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007600 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008140 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010882 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010112 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012117 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019329 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.018245 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025341 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030215 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021254 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006733 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006805 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024030 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008636 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010031 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011730 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.016645 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007441 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018560 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2635 %
Double Excitation Contribution (+/-): 0.8458 % / 1.8907 %
||T1||/||T2|| : 5.9618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.320526 |
| 2 3 | 2 1 | 41 | | 0.595719 |
| 3 2 | 1 1 | 25 | | 0.320452 |
| 3 2 | 2 1 | 26 | | 0.595571 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006641 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006873 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006874 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006642 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009671 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015248 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018025 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.011410 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007336 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012697 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.007708 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010295 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007880 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008719 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.014842 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.016177 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.013243 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.014179 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015013 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019357 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022099 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024054 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.013005 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018086 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.009181 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009203 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.011609 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012146 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.017002 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017889 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010309 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011169 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007718 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008026 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006776 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006953 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007377 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007335 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012700 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007170 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.006637 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007225 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.012693 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.013382 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024314 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015020 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019360 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024059 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018091 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009208 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012151 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017896 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008492 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024303 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013336 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014974 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016030 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010794 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009676 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010269 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011294 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006628 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.010768 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011382 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007073 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.009677 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010510 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.012689 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.013378 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008492 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013341 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016035 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009676 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.007709 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010297 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016743 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021782 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.027362 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020209 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010028 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.013838 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020454 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010307 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011167 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007719 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008028 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006774 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006950 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007374 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007167 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.006635 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007223 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016736 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021778 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.027357 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020204 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010023 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.013832 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020446 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011296 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009671 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015253 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018031 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.011411 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007881 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008720 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.014846 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.016181 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.013248 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.014185 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006632 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.010772 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011388 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007077 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.009681 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010514 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014979 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022103 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.009185 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.011614 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010793 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.013011 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010271 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.017009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006617
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2693654970932187
Iter. 1: Coupled cluster CCSD energy : -107.2615017297452056
Iter. 2: Coupled cluster CCSD energy : -107.2646924795229211
Iter. 3: Coupled cluster CCSD energy : -107.2662720888772583
Iter. 4: Coupled cluster CCSD energy : -107.2661507090195698
Iter. 5: Coupled cluster CCSD energy : -107.2661151154078567
Iter. 6: Coupled cluster CCSD energy : -107.2661048137413928
Iter. 7: Coupled cluster CCSD energy : -107.2660978860017877
Iter. 8: Coupled cluster CCSD energy : -107.2660948536012171
Iter. 9: Coupled cluster CCSD energy : -107.2660950255572629
Iter. 10: Coupled cluster CCSD energy : -107.2660950443008119
Iter. 11: Coupled cluster CCSD energy : -107.2660950732113463
Iter. 12: Coupled cluster CCSD energy : -107.2660950775225643
CCSD energy converged to within 0.10D-07 is -107.266095077523
Final 2-norm of the CC vector function: 7.02497048D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2693654971
Total CCSD energy: -107.2660950775
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2757881367 7.5045769494
2 0.3373548992 9.1798937763
3 0.3533342820 9.6147149021
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.990306940781394
@@ 1 2 -106.928740178358467
@@ 1 3 -106.912760795520413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4238 %
Double Excitation Contribution : 4.5762 %
||T1||/||T2|| : 4.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.841334 |
| 1 1 | 2 4 | 86 | | -0.341376 |
| 1 1 | 3 4 | 87 | | 0.259151 |
| 1 1 | 4 4 | 88 | | 0.216550 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.046669 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.043509 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.046669 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.043509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.578600 |
| 2 2 | 2 1 | 114 | | -0.339663 |
| 3 3 | 1 1 | 128 | | -0.578600 |
| 3 3 | 2 1 | 129 | | 0.339663 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.045392 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.045392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3091 %
Double Excitation Contribution : 4.6909 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.299895 |
| 2 2 | 1 1 | 113 | | 0.586909 |
| 2 2 | 2 1 | 114 | | -0.238059 |
| 3 3 | 1 1 | 128 | | 0.586909 |
| 3 3 | 2 1 | 129 | | -0.238059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043319 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.043319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043317
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740419432 7.4570606067
2 0.3270234873 8.8987617587
3 0.3336289747 9.0785062142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.992053134299439
@@ 1 2 -106.939071590219271
@@ 1 3 -106.932466102821650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3570 %
Double Excitation Contribution (+/-): 0.4904 % / 1.1526 %
||T1||/||T2|| : 7.7371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.845009 |
| 1 1 | 2 4 | 86 | | -0.354304 |
| 1 1 | 3 4 | 87 | | 0.260102 |
| 1 1 | 4 4 | 88 | | 0.232520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006074 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006048 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010564 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005893 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009048 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006363 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.006943 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006408 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009039 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.009507 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012044 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.006548 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.007040 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006827 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.008695 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018653 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.018293 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | -0.009921 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.017242 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.011216 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.015172 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | -0.021158 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.006634 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.007107 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.007268 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007684 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.006916 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.006382 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008675 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.005384 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.005999 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.006131 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007346 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005412 |
| 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005640 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009885 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009265 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011337 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015164 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018546 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.019514 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.023515 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.016021 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.019408 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009523 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012468 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.013002 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.015627 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017922 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021891 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005618 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006380 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005335 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007627 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007734 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.009976 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005941 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.007891 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005389 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.005147 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006378 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007534 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009319 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.006171 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005456 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006589 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005974 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.007127 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.005755 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006063 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006347 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005392 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005759 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009885 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009265 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011337 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015164 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018546 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.019514 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.023515 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.016021 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.019408 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009523 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012468 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.013002 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.015627 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017922 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021891 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005618 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006380 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005335 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007627 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007734 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.009976 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005941 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.007891 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005389 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.005147 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006378 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007534 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009319 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.006171 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005456 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006589 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005974 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.007127 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.005755 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006063 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006347 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005392 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.005127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6712 %
Double Excitation Contribution (+/-): 0.4824 % / 0.8463 %
||T1||/||T2|| : 8.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.550458 |
| 2 2 | 2 1 | 114 | | -0.371008 |
| 3 3 | 1 1 | 128 | | 0.550458 |
| 3 3 | 2 1 | 129 | | -0.371008 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005509 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005657 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005117 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008244 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005260 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.004729 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008730 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009623 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.005452 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.005387 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008202 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008983 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.005909 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.006325 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.004960 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006702 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007572 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005108 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005497 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.004620 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.005752 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006594 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.007853 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.004723 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008304 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009639 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006063 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006837 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005509 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005657 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005117 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008244 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005260 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.004729 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008730 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009623 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.005452 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005387 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008202 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008983 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005909 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006325 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.004960 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006702 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007572 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005108 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005497 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.004620 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005752 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006594 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.007853 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.004723 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008304 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009639 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006063 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006837 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008573 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016950 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013140 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009135 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011828 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018504 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008595 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007369 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005821 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008187 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011487 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005225 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012963 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014497 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006838 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.015008 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.013455 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011302 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010222 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006231 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.007125 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007732 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008901 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011857 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014073 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014497 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006838 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014262 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011013 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006756 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009888 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005795 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006097 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006261 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007333 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008550 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.015008 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.013455 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011013 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006756 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007596 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.004750 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011302 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010222 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009888 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.005795 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.004750 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005855 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006231 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007125 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007732 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008901 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006097 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006261 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011857 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014073 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007333 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008550 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008573 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.016950 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013140 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009135 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.011828 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018504 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008595 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007369 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005821 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008187 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011487 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005225 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006342 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006892 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004698 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006892 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004698 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006342 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006892 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004698 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006892 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.004611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5716 %
Double Excitation Contribution (+/-): 0.3226 % / 1.1058 %
||T1||/||T2|| : 8.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573186 |
| 2 2 | 2 1 | 114 | | 0.357423 |
| 3 3 | 1 1 | 128 | | 0.573186 |
| 3 3 | 2 1 | 129 | | -0.357423 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005929 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006070 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005206 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008708 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005240 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.004972 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008820 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010393 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005664 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008237 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.009496 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005326 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006330 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005217 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006878 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007960 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005435 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.004809 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006061 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006782 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008224 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008504 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010086 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005654 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006674 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005929 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006070 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005206 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008708 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005240 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.004972 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008820 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010393 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005664 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008237 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.009496 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005326 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006330 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.005217 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006878 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007960 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005435 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.004809 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006061 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006782 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008224 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008504 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010086 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005654 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006674 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009392 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018151 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013989 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.009616 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.012417 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.019388 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008744 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007408 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.005741 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008051 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011185 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.015520 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.006501 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.017131 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.012466 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.017997 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.009274 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.013709 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.006435 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.007707 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.007740 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.009779 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012226 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.014960 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.006501 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.017131 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.016020 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.005917 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012299 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.005135 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011024 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.005343 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.006974 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.006828 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008585 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.012466 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017997 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.005917 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012299 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.007935 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.005033 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.009274 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013709 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.005135 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011024 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.005033 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006203 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006435 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.007707 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007740 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009779 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.005343 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.006974 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012226 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014960 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006828 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008585 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009392 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018151 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013989 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009616 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.012417 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019388 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008744 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007408 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005741 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008051 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011185 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006620 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007184 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007071 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006620 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007071 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2728006582 7.4232835228
2 0.3423616931 9.3161355684
3 0.3548350460 9.6555527683
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.993294419331988
@@ 2 2 -106.923733384470282
@@ 2 3 -106.911260031506771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2437 %
Double Excitation Contribution : 4.7563 %
||T1||/||T2|| : 4.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.845083 |
| 1 2 | 2 1 | 62 | | -0.340018 |
| 1 2 | 3 1 | 63 | | 0.248292 |
| 1 2 | 4 1 | 64 | | 0.219178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.046599 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047595 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.059504 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.049444 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.056802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4863 %
Double Excitation Contribution : 4.5137 %
||T1||/||T2|| : 4.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.813105 |
| 2 1 | 2 4 | 47 | | -0.486565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.047415 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043085 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.045953 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.042613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4348 %
Double Excitation Contribution : 4.5652 %
||T1||/||T2|| : 4.5722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.278653 |
| 1 2 | 2 1 | 62 | | 0.796556 |
| 1 2 | 3 1 | 63 | | 0.379421 |
| 1 2 | 4 1 | 64 | | -0.203397 |
| 1 2 | 6 1 | 66 | | 0.215837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.058934 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.056436 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.045507 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.043391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042733
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698881129 7.3440291326
2 0.3400016434 9.2519153493
3 0.3513400778 9.5604498450
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.996206964667024
@@ 2 2 -106.926093434169374
@@ 2 3 -106.914754999736630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4519 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1625 %
||T1||/||T2|| : 7.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.844019 |
| 1 2 | 2 1 | 62 | | -0.364471 |
| 1 2 | 3 1 | 63 | | 0.242941 |
| 1 2 | 4 1 | 64 | | 0.245021 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.028973 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.028127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.4412 % / 1.1083 %
||T1||/||T2|| : 7.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.811187 |
| 2 1 | 2 4 | 47 | | -0.506090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008809 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006561 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009543 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005925 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005927 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006312 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005950 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008912 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.012123 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014767 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.019439 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.005733 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006678 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009706 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009180 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016636 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.017944 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023015 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.013222 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.017310 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009792 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012364 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.011469 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.013974 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.017844 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021329 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005399 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005965 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009354 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010802 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014766 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017129 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.019527 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.022985 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.014600 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.017313 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009549 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012183 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.011441 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.013899 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017722 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021268 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005298 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005966 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005281 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005743 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006101 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006797 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.005209 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.010625 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.011002 |
| 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.005679 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010318 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.005989 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008528 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.012583 |
| 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005216 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009542 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005422 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005881 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008860 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009986 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011417 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005360 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | -0.005624 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.007096 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006091 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006435 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.008403 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.018579 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010276 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.008732 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.013396 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.007348 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.011934 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005931 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007358 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.007917 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.009615 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010078 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012136 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005648 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006690 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009451 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011110 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.011278 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.013594 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.010048 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011816 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005514 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.007170 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.007976 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009445 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009933 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012150 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.017117 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | 0.010044 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.015761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5006 %
Double Excitation Contribution (+/-): 0.3712 % / 1.1282 %
||T1||/||T2|| : 8.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.319748 |
| 1 2 | 2 1 | 62 | | 0.778853 |
| 1 2 | 3 1 | 63 | | 0.386343 |
| 1 2 | 4 1 | 64 | | -0.226089 |
| 1 2 | 6 1 | 66 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026834 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2728006582 7.4232835228
2 0.3423616931 9.3161355684
3 0.3548350460 9.6555527683
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.993294419332003
@@ 3 2 -106.923733384470282
@@ 3 3 -106.911260031506785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2437 %
Double Excitation Contribution : 4.7563 %
||T1||/||T2|| : 4.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.845083 |
| 1 3 | 2 1 | 68 | | -0.340018 |
| 1 3 | 3 1 | 69 | | 0.248292 |
| 1 3 | 4 1 | 70 | | 0.219178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047595 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.059504 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.049444 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.056802 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.046599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4863 %
Double Excitation Contribution : 4.5137 %
||T1||/||T2|| : 4.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.813105 |
| 3 1 | 2 4 | 47 | | -0.486565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.045953 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.042613 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.047415 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4348 %
Double Excitation Contribution : 4.5652 %
||T1||/||T2|| : 4.5722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.278653 |
| 1 3 | 2 1 | 68 | | 0.796556 |
| 1 3 | 3 1 | 69 | | 0.379421 |
| 1 3 | 4 1 | 70 | | -0.203397 |
| 1 3 | 6 1 | 72 | | 0.215837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.045507 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.043391 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.058934 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.056436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042733
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698881129 7.3440291326
2 0.3400016434 9.2519153493
3 0.3513400778 9.5604498450
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.996206964667039
@@ 3 2 -106.926093434169374
@@ 3 3 -106.914754999736644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4519 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1625 %
||T1||/||T2|| : 7.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.844019 |
| 1 3 | 2 1 | 68 | | -0.364471 |
| 1 3 | 3 1 | 69 | | 0.242941 |
| 1 3 | 4 1 | 70 | | 0.245021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.028973 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.028127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.4412 % / 1.1083 %
||T1||/||T2|| : 7.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.811187 |
| 3 1 | 2 4 | 47 | | -0.506090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008809 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006561 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009542 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005927 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005925 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006312 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005950 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008912 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.012123 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.014767 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | 0.019439 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.005733 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | 0.006678 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010802 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017129 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.022985 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.017313 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012183 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.013899 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021268 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005966 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009706 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009180 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016636 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017944 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023015 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.013222 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.017310 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009792 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012364 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.011469 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.013974 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.017844 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021329 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005399 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005965 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005281 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005743 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006101 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.006797 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.005209 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.010625 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.011002 |
| 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.005679 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010318 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.005989 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.008528 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.012583 |
| 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005216 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005881 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008860 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006690 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011110 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009543 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005422 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009986 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011417 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005360 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | -0.005624 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.007096 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006091 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006435 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.008403 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.018579 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.017117 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | 0.010044 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.015761 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.013594 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011816 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.007170 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009445 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012150 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010276 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.008732 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.013396 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.007348 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.011934 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005931 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007358 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.007917 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.009615 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010078 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012136 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005648 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009451 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.011278 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.010048 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009354 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014766 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.019527 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.014600 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005514 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.007976 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009933 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009549 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.011441 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.017722 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5006 %
Double Excitation Contribution (+/-): 0.3712 % / 1.1282 %
||T1||/||T2|| : 8.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.319748 |
| 1 3 | 2 1 | 68 | | 0.778853 |
| 1 3 | 3 1 | 69 | | 0.386343 |
| 1 3 | 4 1 | 70 | | -0.226089 |
| 1 3 | 6 1 | 72 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026834 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024490
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3373541064 9.1798722052
2 0.3386919960 9.2162780321
3 0.4188120609 11.3964559007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.928740971080131
@@ 4 2 -106.927403081517554
@@ 4 3 -106.847283016631721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2395 %
Double Excitation Contribution : 4.7605 %
||T1||/||T2|| : 4.4728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.578058 |
| 2 3 | 2 1 | 41 | | -0.339349 |
| 3 2 | 1 1 | 25 | | 0.578059 |
| 3 2 | 2 1 | 26 | | -0.339349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013374 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013374 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014486 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014355 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014355 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014486 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011965 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012255 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017562 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.009398 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020673 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031661 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041282 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.031825 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019441 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.025458 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039199 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009316 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009922 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.010604 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011867 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012856 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017877 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.019502 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017375 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.008864 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013009 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016155 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009970 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020893 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019053 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.010498 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.015975 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012245 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016564 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020260 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019441 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.025458 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039199 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009316 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012539 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012856 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017877 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019502 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.017375 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008864 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013009 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016155 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.009699 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017909 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026451 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.033703 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.025532 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015697 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.019573 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.030205 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010217 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.012539 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.009699 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011965 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017909 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026451 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033703 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.025532 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009922 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013901 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020267 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023786 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.020332 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010916 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.016051 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021402 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.009970 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.020893 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.019053 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.010498 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.015975 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012245 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.016564 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020260 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013901 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020267 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.023786 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020332 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010916 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016051 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021402 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012255 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017562 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.009398 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015697 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.019573 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030205 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020673 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031661 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.041282 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.031825 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.010604 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011866 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.008727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4816 %
Double Excitation Contribution : 4.5184 %
||T1||/||T2|| : 4.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580008 |
| 2 3 | 2 1 | 41 | | -0.337949 |
| 3 2 | 1 1 | 25 | | -0.580010 |
| 3 2 | 2 1 | 26 | | 0.337950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013426 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013426 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014559 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014559 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008627 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008627 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014559 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008627 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014559 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008627 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008674 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011983 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012258 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017613 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.009419 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.017692 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029939 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.040655 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.031315 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019386 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.025331 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039150 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009297 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009873 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.010597 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011828 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012385 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017196 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019109 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016960 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008822 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.012991 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016227 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009993 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.020992 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.019111 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.010536 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016037 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012291 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.016630 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.020337 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019386 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.025331 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039150 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009297 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.012525 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012385 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017196 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019108 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016960 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008822 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012991 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016227 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.017692 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026221 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.033602 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.025478 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015739 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.019657 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.030378 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010206 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008586 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.012525 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008674 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011983 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017692 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026221 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.033602 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.025478 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.009873 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.008666 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017196 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.022384 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.019333 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010671 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015682 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021038 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009993 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.020992 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.019111 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.010536 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.016037 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012291 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016630 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.020338 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.008666 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017196 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.022384 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.019333 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010671 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015682 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.021038 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012258 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017613 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.009419 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015739 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.019657 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030378 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017692 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029939 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040654 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.031315 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.010597 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011828 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010206 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.008503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3524 %
Double Excitation Contribution : 4.6476 %
||T1||/||T2|| : 4.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.363687 |
| 2 3 | 2 1 | 41 | | 0.560666 |
| 3 2 | 1 1 | 25 | | 0.363640 |
| 3 2 | 2 1 | 26 | | 0.560594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012962 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012963 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008976 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009085 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014071 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013916 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009086 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013918 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008977 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014073 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011450 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012930 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017174 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.026344 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.018223 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012623 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015150 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026045 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016955 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.009566 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.009928 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019195 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019042 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008944 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013200 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028303 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.031410 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026842 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014737 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.020219 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028406 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.012256 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.010480 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011606 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.008990 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009260 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011907 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.010852 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.014609 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011459 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.009505 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.009626 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.011398 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.012420 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012625 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015152 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026048 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011426 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.012052 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.020421 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013202 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028306 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.031414 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026845 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014739 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.020222 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028410 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011080 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012954 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.021387 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.013482 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010089 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.011066 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020331 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.009639 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016194 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.010404 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.015528 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.020418 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011081 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012956 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.021390 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.013484 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016957 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.009568 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.016757 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.032717 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.039015 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.032371 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.018429 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.025607 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037180 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.014607 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011457 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.009504 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.009624 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.011396 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.012419 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011425 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.012051 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.016755 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.032713 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.039010 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.032367 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.018427 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.025603 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037175 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011452 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010090 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.011067 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020334 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012932 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017177 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.026348 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.018226 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.009930 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.019198 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019044 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.009641 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016196 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.010406 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.015530 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008945 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011908 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.010853 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.012257 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.010481 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011607 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.008991 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.008623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3336269861 9.0784521015
2 0.3381653357 9.2019468761
3 0.4170027025 11.3472207552
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.932468091424781
@@ 4 2 -106.927929741828450
@@ 4 3 -106.849092374991386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5716 %
Double Excitation Contribution (+/-): 0.3226 % / 1.1058 %
||T1||/||T2|| : 8.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573183 |
| 2 3 | 2 1 | 41 | | -0.357424 |
| 3 2 | 1 1 | 25 | | 0.573183 |
| 3 2 | 2 1 | 26 | | -0.357425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006621 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006621 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007072 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007184 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007184 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007072 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005929 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006070 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005206 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008708 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008638 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014666 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020002 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.015445 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009598 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.012573 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019421 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005240 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.005665 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005326 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007186 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005917 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009295 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005134 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008382 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005343 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006684 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006828 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008474 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.004972 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.008820 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.010392 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008237 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009495 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.005217 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006878 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007960 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.004809 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006061 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006783 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008224 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008504 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010085 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009598 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.012573 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019421 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005655 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006674 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006500 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007186 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009295 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008382 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006684 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008474 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006882 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006500 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011857 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012467 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016144 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009274 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012252 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006435 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007725 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007739 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009622 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012227 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014926 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005435 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005655 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006674 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005929 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006882 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011857 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016144 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012252 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005240 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008836 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011748 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010049 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005692 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008342 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011296 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.004972 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008820 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.010392 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008237 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009495 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.005217 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006878 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007960 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.004809 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006061 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006783 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008224 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008504 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010085 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008836 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011748 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010049 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005692 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008342 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011296 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006070 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005206 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008708 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007725 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009622 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014926 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008638 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014666 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020002 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015445 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005665 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.005326 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005435 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012467 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005917 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006435 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007739 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005343 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009274 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.005134 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012227 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4914 %
Double Excitation Contribution (+/-): 0.3365 % / 1.1721 %
||T1||/||T2|| : 8.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.587550 |
| 2 3 | 2 1 | 41 | | -0.344627 |
| 3 2 | 1 1 | 25 | | -0.587550 |
| 3 2 | 2 1 | 26 | | 0.344626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006811 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006811 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007286 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007286 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007286 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007286 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006082 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006231 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005331 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008921 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010390 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015965 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020900 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016124 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009888 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.012964 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.019978 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005037 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005405 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.005111 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006072 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007220 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006017 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009078 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005303 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008275 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005472 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006409 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006784 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008023 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.005081 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.009010 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.010637 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008414 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009697 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.005337 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007011 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008129 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.004935 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006223 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006949 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008421 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008683 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010304 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009888 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.012964 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019978 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005413 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006394 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006984 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007220 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009078 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008275 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006409 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008023 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007179 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006984 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012307 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013185 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016652 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009792 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.012591 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006814 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007907 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008116 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009808 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012743 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015228 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005216 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005413 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.006394 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006082 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007179 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012307 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016652 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012591 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005037 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006878 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010025 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.011967 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010171 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005564 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008185 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010971 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005081 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009010 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010637 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008414 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009697 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005337 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007011 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008129 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.004935 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006223 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006949 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008421 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008683 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010304 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006878 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010025 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011967 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010171 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005564 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008185 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010971 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006231 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005331 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008921 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007907 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009808 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015228 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010390 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015965 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020900 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016124 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005405 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.005111 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006072 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005216 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013185 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006017 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006814 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008116 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.005472 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009792 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.005303 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012743 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.004913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4796 %
Double Excitation Contribution (+/-): 0.3712 % / 1.1493 %
||T1||/||T2|| : 8.0480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.390553 |
| 2 3 | 2 1 | 41 | | 0.552440 |
| 3 2 | 1 1 | 25 | | 0.390555 |
| 3 2 | 2 1 | 26 | | 0.552444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006375 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006375 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006806 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006940 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006940 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006806 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006136 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005914 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010883 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014213 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010409 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006790 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008251 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013949 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.004984 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008361 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008058 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009511 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007961 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009434 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008669 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010607 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.012372 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007148 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012056 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006097 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007719 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009752 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011304 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013965 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005295 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006696 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.007766 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.005429 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006151 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005103 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005101 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005104 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006080 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005571 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006663 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006790 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008251 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013949 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005640 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005913 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008498 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010104 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013483 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008669 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010607 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012056 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009752 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013965 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013483 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009023 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010363 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011577 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008269 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008012 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005444 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.004963 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006108 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009065 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010902 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006917 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008015 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.005139 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006247 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007674 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008498 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010104 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009023 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011577 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008012 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.004983 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008360 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009920 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013420 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019056 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014946 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009043 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.012446 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018303 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.006696 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.007766 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.005429 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006151 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005103 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005101 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005104 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006080 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005571 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006663 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005640 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005913 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009920 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013420 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019056 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014946 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009043 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.012446 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018303 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006136 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005444 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006108 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010902 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005914 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010883 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.014213 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010409 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008058 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009511 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007961 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009434 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006917 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008015 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.005139 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006247 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.007674 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010363 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.012372 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006097 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.004963 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007719 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.008269 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007148 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009065 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011304 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.004932
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2660950775225643
Iter. 1: Coupled cluster CC3 energy : -107.2750180696561983
Iter. 2: Coupled cluster CC3 energy : -107.2744858291735000
Iter. 3: Coupled cluster CC3 energy : -107.2745919900891067
Iter. 4: Coupled cluster CC3 energy : -107.2746512453094851
Iter. 5: Coupled cluster CC3 energy : -107.2746558827478083
Iter. 6: Coupled cluster CC3 energy : -107.2746507686433262
Iter. 7: Coupled cluster CC3 energy : -107.2746511725122787
Iter. 8: Coupled cluster CC3 energy : -107.2746515599862249
Iter. 9: Coupled cluster CC3 energy : -107.2746514507528275
Iter. 10: Coupled cluster CC3 energy : -107.2746514865053911
Iter. 11: Coupled cluster CC3 energy : -107.2746514891554597
CC3 energy converged to within 0.10D-07 is -107.274651489155
Final 2-norm of the CC vector function: 5.65005608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2660950775
Total CC3 energy: -107.2746514892
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.353334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2718592002 7.3976651464
2 0.3372802054 9.1778612556
3 0.3510252597 9.5518832098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.002792289000553
@@ 1 2 -106.937371283755581
@@ 1 3 -106.923626229431278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2860 %
Double Excitation Contribution : 8.7140 %
||T1||/||T2|| : 3.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.824020 |
| 1 1 | 2 4 | 86 | | -0.327140 |
| 1 1 | 3 4 | 87 | | 0.261580 |
| 1 1 | 4 4 | 88 | | 0.208686 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068749 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077867 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061987 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068749 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077867 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5275 %
Double Excitation Contribution : 7.4725 %
||T1||/||T2|| : 3.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568204 |
| 2 2 | 2 1 | 114 | | -0.336706 |
| 3 3 | 1 1 | 128 | | -0.568204 |
| 3 3 | 2 1 | 129 | | 0.336706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064349 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062777 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064349 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.192382
Printed all double excitations greater than 0.054672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4459 %
Double Excitation Contribution : 8.5541 %
||T1||/||T2|| : 3.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.245179 |
| 2 2 | 1 1 | 113 | | 0.584450 |
| 2 2 | 2 1 | 114 | | -0.250846 |
| 3 3 | 1 1 | 128 | | 0.584450 |
| 3 3 | 2 1 | 129 | | -0.250846 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.062732 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062516 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059375 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062732 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.062516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191255
Printed all double excitations greater than 0.058495
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= 0.351025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271866 7.397847
2 0.337283 9.177949
3 0.351030 9.552013
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.923621468269189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2939 %
Double Excitation Contribution : 8.7061 %
||T1||/||T2|| : 3.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.824061 |
| 1 1 | 2 4 | 86 | | -0.327154 |
| 1 1 | 3 4 | 87 | | 0.261586 |
| 1 1 | 4 4 | 88 | | 0.208685 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068695 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077819 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061953 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068695 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077819 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191096
Printed all double excitations greater than 0.059012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5323 %
Double Excitation Contribution : 7.4677 %
||T1||/||T2|| : 3.5201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568238 |
| 2 2 | 2 1 | 114 | | -0.336685 |
| 3 3 | 1 1 | 128 | | -0.568238 |
| 3 3 | 2 1 | 129 | | 0.336685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064313 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062756 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064313 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.192387
Printed all double excitations greater than 0.054654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4531 %
Double Excitation Contribution : 8.5469 %
||T1||/||T2|| : 3.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.245188 |
| 2 2 | 1 1 | 113 | | 0.584472 |
| 2 2 | 2 1 | 114 | | -0.250855 |
| 3 3 | 1 1 | 128 | | 0.584472 |
| 3 3 | 2 1 | 129 | | -0.250855 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.062694 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062486 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.059327 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062694 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.062486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058470
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= 0.337283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271890 7.398513
2 0.337281 9.177892
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.937370137477274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3414 %
Double Excitation Contribution : 8.6586 %
||T1||/||T2|| : 3.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.824286 |
| 1 1 | 2 4 | 86 | | -0.327235 |
| 1 1 | 3 4 | 87 | | 0.261636 |
| 1 1 | 4 4 | 88 | | 0.208733 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068328 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.077499 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.061736 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068328 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.077499 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.061736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.191145
Printed all double excitations greater than 0.058851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5591 %
Double Excitation Contribution : 7.4409 %
||T1||/||T2|| : 3.5269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568368 |
| 2 2 | 2 1 | 114 | | -0.336669 |
| 3 3 | 1 1 | 128 | | -0.568368 |
| 3 3 | 2 1 | 129 | | 0.336669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064108 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.062612 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064108 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.062612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054556
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272035 7.402446
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272035 7.402455
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.002616267088285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5513 %
Double Excitation Contribution : 8.4487 %
||T1||/||T2|| : 3.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.825115 |
| 1 1 | 2 4 | 86 | | -0.327898 |
| 1 1 | 3 4 | 87 | | 0.261653 |
| 1 1 | 4 4 | 88 | | 0.209253 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066694 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.076082 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.060744 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066694 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.076082 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.060744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058133
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.333629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2705596958 7.3623038353
2 0.3286681908 8.9435164180
3 0.3343419042 9.0979060116
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.004091793314416
@@ 1 2 -106.945983298336813
@@ 1 3 -106.940309584993926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5268 %
Double Excitation Contribution (+/-): 1.2203 % / 2.2529 %
||T1||/||T2|| : 5.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.840083 |
| 1 1 | 2 4 | 86 | | -0.342953 |
| 1 1 | 3 4 | 87 | | 0.266260 |
| 1 1 | 4 4 | 88 | | 0.225494 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039519 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6988 %
Double Excitation Contribution (+/-): 0.9887 % / 1.3124 %
||T1||/||T2|| : 6.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.550701 |
| 2 2 | 2 1 | 114 | | -0.367701 |
| 3 3 | 1 1 | 128 | | 0.550701 |
| 3 3 | 2 1 | 129 | | -0.367701 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006721 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006584 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008857 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007730 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007983 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014441 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015196 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008434 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008047 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012107 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012721 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008190 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008495 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006483 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008642 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009506 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006358 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006698 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006775 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007646 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008990 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009213 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010571 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006678 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007431 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006721 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006584 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008857 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007730 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007983 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014441 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015196 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008434 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008047 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012107 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012721 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008190 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008495 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006483 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008642 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009506 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006358 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006698 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006775 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007646 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008990 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009213 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010571 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006678 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007431 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013322 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024254 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018329 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010602 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014023 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020338 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011946 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009833 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006672 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009583 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012432 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025205 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026337 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011846 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024266 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021089 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017993 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015557 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007680 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008683 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009826 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011046 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013350 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015801 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026337 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011846 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023916 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016568 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010228 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014554 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008364 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007476 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007659 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007930 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009424 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024266 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021089 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016568 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010228 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009758 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006130 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017993 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015557 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014554 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008364 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006130 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007529 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007680 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008683 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009826 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011046 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007476 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007659 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013350 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015801 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007930 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009424 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013322 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024254 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018329 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010602 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014023 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020338 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011946 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009833 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006672 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009583 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012432 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.006068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5192 %
Double Excitation Contribution (+/-): 0.5885 % / 1.8924 %
||T1||/||T2|| : 6.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.570697 |
| 2 2 | 2 1 | 114 | | 0.355316 |
| 3 3 | 1 1 | 128 | | 0.570697 |
| 3 3 | 2 1 | 129 | | -0.355316 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007208 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007059 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009326 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007851 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008343 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014672 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016356 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007557 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008490 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012241 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013406 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007553 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008543 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006803 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008872 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009974 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006668 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007119 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007843 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009389 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009395 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011035 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007311 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007208 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007059 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009326 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007851 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008343 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014672 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016356 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007557 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008490 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012241 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013406 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007553 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008543 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006803 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008872 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009974 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006668 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007119 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007843 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009389 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009395 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011035 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007311 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014476 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025853 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019438 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011131 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014690 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021247 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012203 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009928 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006636 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009505 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012197 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028017 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011935 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.029123 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.020568 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027489 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014858 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.020639 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008071 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009191 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.009886 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012033 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013866 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016594 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011935 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.029123 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025415 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.009488 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.017697 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007773 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.015558 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006780 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008388 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007677 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009249 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020568 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.027489 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009488 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.017697 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009808 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014858 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.020639 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007773 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.015558 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007707 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008071 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009191 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009886 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012033 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006780 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008388 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013866 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016594 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007677 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009249 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014476 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025853 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019438 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011131 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014690 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021247 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012203 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009928 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006636 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009505 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012197 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006998 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007633 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007524 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006998 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007524 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.006300
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= 0.334342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270568 7.362536
2 0.328674 8.943672
3 0.334348 9.098064
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.940303762244099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5268 %
Double Excitation Contribution (+/-): 1.2203 % / 2.2529 %
||T1||/||T2|| : 5.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.840083 |
| 1 1 | 2 4 | 86 | | -0.342953 |
| 1 1 | 3 4 | 87 | | 0.266260 |
| 1 1 | 4 4 | 88 | | 0.225494 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039519 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6988 %
Double Excitation Contribution (+/-): 0.9887 % / 1.3124 %
||T1||/||T2|| : 6.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.550701 |
| 2 2 | 2 1 | 114 | | -0.367701 |
| 3 3 | 1 1 | 128 | | 0.550701 |
| 3 3 | 2 1 | 129 | | -0.367701 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006721 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006584 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008857 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007730 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007983 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014441 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015196 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008434 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008047 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012107 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012721 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008190 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008495 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006483 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008642 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009506 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006358 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006698 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006775 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007646 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008990 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009213 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010571 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006678 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007431 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006721 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006584 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008857 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007730 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007983 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014441 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015196 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008434 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008047 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012107 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012721 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008190 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008495 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006483 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008642 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009506 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006358 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006698 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006775 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007646 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008990 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009213 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010571 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006678 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007431 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013322 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024254 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018329 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010602 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014023 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020338 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011946 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009833 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006672 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009583 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012432 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025205 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026337 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011846 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024266 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021089 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017993 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015557 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007680 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008683 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009826 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011046 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013350 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015801 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026337 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011846 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023916 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016568 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010228 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014554 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008364 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007476 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007659 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007930 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009424 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024266 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021089 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016568 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010228 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009758 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006130 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017993 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015557 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014554 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008364 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006130 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007529 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007680 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008683 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009826 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011046 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007476 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007659 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013350 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015801 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007930 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009424 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013322 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024254 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018329 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010602 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014023 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020338 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011946 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009833 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006672 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009583 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012432 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.006068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5192 %
Double Excitation Contribution (+/-): 0.5885 % / 1.8924 %
||T1||/||T2|| : 6.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.570697 |
| 2 2 | 2 1 | 114 | | 0.355316 |
| 3 3 | 1 1 | 128 | | 0.570697 |
| 3 3 | 2 1 | 129 | | -0.355316 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007208 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007059 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009326 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007851 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008343 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014672 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016356 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007557 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008490 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012241 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013406 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007553 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008543 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006803 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008872 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009974 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006668 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007119 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007843 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009389 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009395 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011035 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007311 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007208 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007059 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009326 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007851 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008343 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014672 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016356 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007557 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008490 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012241 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013406 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007553 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008543 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006803 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008872 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009974 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006668 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007119 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007843 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009389 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009395 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011035 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007311 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.014476 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025853 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019438 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011131 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014690 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021247 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012203 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009928 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006636 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.009505 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012197 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.028017 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011935 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.029123 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.020568 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027489 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014858 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.020639 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008071 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009191 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.009886 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012033 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013866 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016594 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011935 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.029123 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025415 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.009488 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.017697 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007773 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.015558 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006780 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008388 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007677 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009249 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020568 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.027489 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.009488 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.017697 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009808 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014858 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.020639 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007773 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.015558 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.007707 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008071 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009191 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009886 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.012033 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006780 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.008388 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013866 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016594 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007677 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009249 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014476 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025853 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.019438 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.011131 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014690 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021247 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012203 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009928 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006636 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009505 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012197 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006998 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007633 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007524 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006998 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007524 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.006300
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= 0.328674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270578 7.362789
2 0.328665 8.943441
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 -106.945986064068705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5347 %
Double Excitation Contribution (+/-): 1.2172 % / 2.2481 %
||T1||/||T2|| : 5.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.840135 |
| 1 1 | 2 4 | 86 | | -0.342944 |
| 1 1 | 3 4 | 87 | | 0.266251 |
| 1 1 | 4 4 | 88 | | 0.225510 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039462 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7021 %
Double Excitation Contribution (+/-): 0.9870 % / 1.3109 %
||T1||/||T2|| : 6.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.550723 |
| 2 2 | 2 1 | 114 | | -0.367703 |
| 3 3 | 1 1 | 128 | | 0.550723 |
| 3 3 | 2 1 | 129 | | -0.367703 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006717 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006581 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008856 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.007719 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007970 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014423 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015177 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008426 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008039 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012097 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012709 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008184 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008489 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006479 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008637 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009501 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006355 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006695 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.006774 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007644 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008988 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009212 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010570 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006677 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007429 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006717 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006581 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008856 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007719 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.007970 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.014423 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015177 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008426 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008039 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012097 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.012709 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008184 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008489 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.006479 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008637 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009501 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006355 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006695 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.006774 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007644 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008988 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009212 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010570 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006677 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007429 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013303 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024229 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018317 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010598 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014019 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020335 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011934 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009826 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006670 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009580 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012431 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025163 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026300 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011829 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024239 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021063 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017975 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015543 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007677 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008679 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009822 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011043 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013347 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015799 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026300 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011829 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023889 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.016555 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010217 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014543 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.008358 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007474 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007656 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007929 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009422 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024239 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021063 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.016555 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010217 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009755 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006127 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017975 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015543 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014543 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008358 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006127 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007525 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007677 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008679 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009822 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011043 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007474 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007656 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013347 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015799 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007929 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009422 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013303 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.024229 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018317 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010598 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014019 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020335 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011934 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009826 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006670 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009580 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012431 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006731 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007353 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007353 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006731 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007353 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.006063
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270684 7.365696
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270686 7.365729
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.003965909784597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6258 %
Double Excitation Contribution (+/-): 1.1770 % / 2.1972 %
||T1||/||T2|| : 5.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.840447 |
| 1 1 | 2 4 | 86 | | -0.343265 |
| 1 1 | 3 4 | 87 | | 0.266162 |
| 1 1 | 4 4 | 88 | | 0.225846 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.038810 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.038810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036738
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.354835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2712912663 7.3822108809
2 0.3401382091 9.2556314918
3 0.3548248199 9.6552745019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.003360222826018
@@ 2 2 -106.934513280073105
@@ 2 3 -106.919826669242156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6574 %
Double Excitation Contribution : 8.3426 %
||T1||/||T2|| : 3.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.827917 |
| 1 2 | 2 1 | 62 | | -0.331604 |
| 1 2 | 3 1 | 63 | | 0.248689 |
| 1 2 | 4 1 | 64 | | 0.215873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065487 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073826 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059341 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073874 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085259 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068908 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8477 %
Double Excitation Contribution : 8.1523 %
||T1||/||T2|| : 3.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.797220 |
| 2 1 | 2 4 | 47 | | -0.478942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064289 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075590 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062412 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2501 %
Double Excitation Contribution : 7.7499 %
||T1||/||T2|| : 3.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.269671 |
| 1 2 | 2 1 | 62 | | 0.783029 |
| 1 2 | 3 1 | 63 | | 0.373513 |
| 1 2 | 4 1 | 64 | | -0.206226 |
| 1 2 | 6 1 | 66 | | 0.211204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062610 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.082312 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | 0.056396 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060980 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.069773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.354825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271291 7.382211
2 0.340138 9.255631
3 0.354825 9.655274
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.919826688497864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6574 %
Double Excitation Contribution : 8.3426 %
||T1||/||T2|| : 3.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.827917 |
| 1 2 | 2 1 | 62 | | -0.331604 |
| 1 2 | 3 1 | 63 | | 0.248689 |
| 1 2 | 4 1 | 64 | | 0.215873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065487 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073826 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059341 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073874 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085259 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068908 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8477 %
Double Excitation Contribution : 8.1523 %
||T1||/||T2|| : 3.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.797220 |
| 2 1 | 2 4 | 47 | | -0.478942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064289 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075590 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062412 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2501 %
Double Excitation Contribution : 7.7499 %
||T1||/||T2|| : 3.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.269671 |
| 1 2 | 2 1 | 62 | | 0.783029 |
| 1 2 | 3 1 | 63 | | 0.373513 |
| 1 2 | 4 1 | 64 | | -0.206226 |
| 1 2 | 6 1 | 66 | | 0.211204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062610 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.082312 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | 0.056396 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.060980 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.069773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.340138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271302 7.382503
2 0.340154 9.256061
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.934497483025282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6976 %
Double Excitation Contribution : 8.3024 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.828100 |
| 1 2 | 2 1 | 62 | | -0.331674 |
| 1 2 | 3 1 | 63 | | 0.248765 |
| 1 2 | 4 1 | 64 | | 0.215906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065165 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073541 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059148 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073592 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.085002 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.068734 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8885 %
Double Excitation Contribution : 8.1115 %
||T1||/||T2|| : 3.3657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.797439 |
| 2 1 | 2 4 | 47 | | -0.479010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063977 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.075306 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062090 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.074056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.191717
Printed all double excitations greater than 0.056962
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271355 7.383938
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.003296746446594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8745 %
Double Excitation Contribution : 8.1255 %
||T1||/||T2|| : 3.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.828918 |
| 1 2 | 2 1 | 62 | | -0.332021 |
| 1 2 | 3 1 | 63 | | 0.248913 |
| 1 2 | 4 1 | 64 | | 0.216105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063721 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.072282 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.058269 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072368 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.083894 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.067973 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191702
Printed all double excitations greater than 0.057011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.351340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693744713 7.3300522357
2 0.3383428507 9.2067773043
3 0.3517955182 9.5728430096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.005277017824824
@@ 2 2 -106.936308638484419
@@ 2 3 -106.922855970935402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0878 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0912 %
||T1||/||T2|| : 5.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.840192 |
| 1 2 | 2 1 | 62 | | -0.356272 |
| 1 2 | 3 1 | 63 | | 0.247576 |
| 1 2 | 4 1 | 64 | | 0.239749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037439 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035411 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9811 %
Double Excitation Contribution (+/-): 0.9662 % / 2.0528 %
||T1||/||T2|| : 5.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.807038 |
| 2 1 | 2 4 | 47 | | -0.502091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037452 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9591 %
||T1||/||T2|| : 5.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.306311 |
| 1 2 | 2 1 | 62 | | 0.778586 |
| 1 2 | 3 1 | 63 | | 0.382911 |
| 1 2 | 4 1 | 64 | | -0.229762 |
| 1 2 | 6 1 | 66 | | 0.240262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038392 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
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= 0.351796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269379 7.330175
2 0.338348 9.206905
3 0.351800 9.572957
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.922851790427345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0878 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0912 %
||T1||/||T2|| : 5.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.840191 |
| 1 2 | 2 1 | 62 | | -0.356274 |
| 1 2 | 3 1 | 63 | | 0.247575 |
| 1 2 | 4 1 | 64 | | 0.239749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037439 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035411 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9811 %
Double Excitation Contribution (+/-): 0.9662 % / 2.0528 %
||T1||/||T2|| : 5.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.807038 |
| 2 1 | 2 4 | 47 | | -0.502091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037452 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9591 %
||T1||/||T2|| : 5.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.306314 |
| 1 2 | 2 1 | 62 | | 0.778585 |
| 1 2 | 3 1 | 63 | | 0.382912 |
| 1 2 | 4 1 | 64 | | -0.229762 |
| 1 2 | 6 1 | 66 | | 0.240262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.038392 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
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= 0.338348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269376 7.330101
2 0.338350 9.206974
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.936301427583629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1021 %
Double Excitation Contribution (+/-): 0.8162 % / 2.0817 %
||T1||/||T2|| : 5.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.840253 |
| 1 2 | 2 1 | 62 | | -0.356304 |
| 1 2 | 3 1 | 63 | | 0.247601 |
| 1 2 | 4 1 | 64 | | 0.239760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037310 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035279 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9965 %
Double Excitation Contribution (+/-): 0.9603 % / 2.0431 %
||T1||/||T2|| : 5.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.807131 |
| 2 1 | 2 4 | 47 | | -0.502111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037321 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269379 7.330175
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.005272490406426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.7913 % / 2.0348 %
||T1||/||T2|| : 5.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.840556 |
| 1 2 | 2 1 | 62 | | -0.356479 |
| 1 2 | 3 1 | 63 | | 0.247594 |
| 1 2 | 4 1 | 64 | | 0.239892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.036662 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034625 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033622
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.354835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2712912663 7.3822108809
2 0.3401382091 9.2556314918
3 0.3548248199 9.6552745019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.003360222826004
@@ 3 2 -106.934513280073105
@@ 3 3 -106.919826669242156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6574 %
Double Excitation Contribution : 8.3426 %
||T1||/||T2|| : 3.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.827917 |
| 1 3 | 2 1 | 68 | | -0.331604 |
| 1 3 | 3 1 | 69 | | 0.248689 |
| 1 3 | 4 1 | 70 | | 0.215873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073874 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085259 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068908 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060945 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065487 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073826 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8477 %
Double Excitation Contribution : 8.1523 %
||T1||/||T2|| : 3.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.797220 |
| 3 1 | 2 4 | 47 | | -0.478942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062412 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074345 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064289 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2501 %
Double Excitation Contribution : 7.7499 %
||T1||/||T2|| : 3.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.269671 |
| 1 3 | 2 1 | 68 | | 0.783029 |
| 1 3 | 3 1 | 69 | | 0.373513 |
| 1 3 | 4 1 | 70 | | -0.206226 |
| 1 3 | 6 1 | 72 | | 0.211204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.069773 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062610 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.082312 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | 0.056396 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.354825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271291 7.382211
2 0.340138 9.255631
3 0.354825 9.655274
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.919826688497864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6574 %
Double Excitation Contribution : 8.3426 %
||T1||/||T2|| : 3.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.827917 |
| 1 3 | 2 1 | 68 | | -0.331604 |
| 1 3 | 3 1 | 69 | | 0.248689 |
| 1 3 | 4 1 | 70 | | 0.215873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073874 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085259 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068908 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060945 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065487 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073826 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8477 %
Double Excitation Contribution : 8.1523 %
||T1||/||T2|| : 3.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.797220 |
| 3 1 | 2 4 | 47 | | -0.478942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062412 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074345 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064289 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.191674
Printed all double excitations greater than 0.057105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2501 %
Double Excitation Contribution : 7.7499 %
||T1||/||T2|| : 3.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.269671 |
| 1 3 | 2 1 | 68 | | 0.783029 |
| 1 3 | 3 1 | 69 | | 0.373513 |
| 1 3 | 4 1 | 70 | | -0.206226 |
| 1 3 | 6 1 | 72 | | 0.211204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.069773 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062610 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.082312 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | 0.056396 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.060980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
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= 0.340138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271302 7.382503
2 0.340154 9.256061
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.934497483025282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6976 %
Double Excitation Contribution : 8.3024 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.828100 |
| 1 3 | 2 1 | 68 | | -0.331674 |
| 1 3 | 3 1 | 69 | | 0.248765 |
| 1 3 | 4 1 | 70 | | 0.215906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073592 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.085002 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.068734 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060941 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065165 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073541 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8885 %
Double Excitation Contribution : 8.1115 %
||T1||/||T2|| : 3.3657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.797439 |
| 3 1 | 2 4 | 47 | | -0.479010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062090 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.074056 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063977 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.075306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.191717
Printed all double excitations greater than 0.056962
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271355 7.383938
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.003296746446594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8745 %
Double Excitation Contribution : 8.1255 %
||T1||/||T2|| : 3.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.828918 |
| 1 3 | 2 1 | 68 | | -0.332021 |
| 1 3 | 3 1 | 69 | | 0.248913 |
| 1 3 | 4 1 | 70 | | 0.216105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072368 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.083894 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.067973 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060894 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063721 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.072282 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.058269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191702
Printed all double excitations greater than 0.057011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.351340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693744713 7.3300522357
2 0.3383428507 9.2067773043
3 0.3517955182 9.5728430096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.005277017824824
@@ 3 2 -106.936308638484419
@@ 3 3 -106.922855970935387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0878 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0912 %
||T1||/||T2|| : 5.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.840192 |
| 1 3 | 2 1 | 68 | | -0.356272 |
| 1 3 | 3 1 | 69 | | 0.247576 |
| 1 3 | 4 1 | 70 | | 0.239749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035411 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042292 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9811 %
Double Excitation Contribution (+/-): 0.9662 % / 2.0528 %
||T1||/||T2|| : 5.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.807038 |
| 3 1 | 2 4 | 47 | | -0.502091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037552 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9591 %
||T1||/||T2|| : 5.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.306311 |
| 1 3 | 2 1 | 68 | | 0.778586 |
| 1 3 | 3 1 | 69 | | 0.382911 |
| 1 3 | 4 1 | 70 | | -0.229762 |
| 1 3 | 6 1 | 72 | | 0.240262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034898 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
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= 0.351796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269379 7.330175
2 0.338348 9.206905
3 0.351800 9.572957
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.922851790427330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0878 %
Double Excitation Contribution (+/-): 0.8211 % / 2.0912 %
||T1||/||T2|| : 5.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.840191 |
| 1 3 | 2 1 | 68 | | -0.356274 |
| 1 3 | 3 1 | 69 | | 0.247575 |
| 1 3 | 4 1 | 70 | | 0.239749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035411 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042292 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9811 %
Double Excitation Contribution (+/-): 0.9662 % / 2.0528 %
||T1||/||T2|| : 5.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.807038 |
| 3 1 | 2 4 | 47 | | -0.502091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037552 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9591 %
||T1||/||T2|| : 5.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.306314 |
| 1 3 | 2 1 | 68 | | 0.778585 |
| 1 3 | 3 1 | 69 | | 0.382912 |
| 1 3 | 4 1 | 70 | | -0.229762 |
| 1 3 | 6 1 | 72 | | 0.240262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.034898 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.038392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
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= 0.338348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269376 7.330101
2 0.338350 9.206974
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.936301427583629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1021 %
Double Excitation Contribution (+/-): 0.8162 % / 2.0817 %
||T1||/||T2|| : 5.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.840253 |
| 1 3 | 2 1 | 68 | | -0.356304 |
| 1 3 | 3 1 | 69 | | 0.247601 |
| 1 3 | 4 1 | 70 | | 0.239760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035279 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042176 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9965 %
Double Excitation Contribution (+/-): 0.9603 % / 2.0431 %
||T1||/||T2|| : 5.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.807131 |
| 3 1 | 2 4 | 47 | | -0.502111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.037417 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.037321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269379 7.330175
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.005272490406426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.7913 % / 2.0348 %
||T1||/||T2|| : 5.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.840556 |
| 1 3 | 2 1 | 68 | | -0.356479 |
| 1 3 | 3 1 | 69 | | 0.247594 |
| 1 3 | 4 1 | 70 | | 0.239892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034625 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.041593 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.036662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033622
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.418812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3372733326 9.1776742370
2 0.3386947705 9.2163535304
3 0.4183616870 11.3842006043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.937378156559760
@@ 4 2 -106.935956718638423
@@ 4 3 -106.856289802132110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0233 %
Double Excitation Contribution : 7.9767 %
||T1||/||T2|| : 3.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.566719 |
| 2 3 | 2 1 | 41 | | -0.335670 |
| 3 2 | 1 1 | 25 | | 0.566719 |
| 3 2 | 2 1 | 26 | | -0.335669 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058213 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2351 %
Double Excitation Contribution : 7.7649 %
||T1||/||T2|| : 3.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.569016 |
| 2 3 | 2 1 | 41 | | -0.333768 |
| 3 2 | 1 1 | 25 | | -0.569018 |
| 3 2 | 2 1 | 26 | | 0.333770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057911 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0542 %
Double Excitation Contribution : 7.9458 %
||T1||/||T2|| : 3.4037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.357511 |
| 2 3 | 2 1 | 41 | | 0.550164 |
| 3 2 | 1 1 | 25 | | 0.357470 |
| 3 2 | 2 1 | 26 | | 0.550100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013502 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013503 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014753 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014568 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014569 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014755 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012144 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020970 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029765 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038680 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.026784 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014565 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017878 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028367 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017920 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.016331 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.029916 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.026453 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025009 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044280 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.047411 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038665 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017451 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024606 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031071 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015359 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.013904 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014318 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015747 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.011524 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013794 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024039 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016796 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012011 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011532 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013034 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013325 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014566 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017880 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028370 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013711 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013797 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.022145 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025012 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044285 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.047416 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038669 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017453 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024609 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.020217 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026092 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034664 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022295 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012296 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013732 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022695 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.012378 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020069 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011898 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017444 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.022142 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.020219 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026095 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034668 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022297 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017922 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028241 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047066 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054254 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.043458 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020831 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029768 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039862 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024036 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016795 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012009 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011531 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013032 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013324 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013710 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013795 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028237 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047061 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054248 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.043453 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020829 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029764 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039857 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012145 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012298 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013734 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022697 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020973 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029769 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038685 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.026787 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.016333 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.029919 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.026456 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.012380 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020071 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011899 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017446 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015749 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.011525 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013795 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015360 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.013906 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191890
Printed all double excitations greater than 0.011275
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= 0.418362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337273 9.177662
2 0.338694 9.216340
3 0.418361 11.384182
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.856290500878885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0233 %
Double Excitation Contribution : 7.9767 %
||T1||/||T2|| : 3.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.566720 |
| 2 3 | 2 1 | 41 | | -0.335668 |
| 3 2 | 1 1 | 25 | | 0.566719 |
| 3 2 | 2 1 | 26 | | -0.335668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.058213 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.058213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2351 %
Double Excitation Contribution : 7.7649 %
||T1||/||T2|| : 3.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.569016 |
| 2 3 | 2 1 | 41 | | -0.333768 |
| 3 2 | 1 1 | 25 | | -0.569018 |
| 3 2 | 2 1 | 26 | | 0.333770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057911 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0542 %
Double Excitation Contribution : 7.9458 %
||T1||/||T2|| : 3.4037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.357509 |
| 2 3 | 2 1 | 41 | | 0.550166 |
| 3 2 | 1 1 | 25 | | 0.357468 |
| 3 2 | 2 1 | 26 | | 0.550101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013502 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013503 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014753 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014568 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014569 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014755 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012144 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.020970 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029765 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038680 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.026784 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014565 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017878 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028367 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017920 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | 0.016331 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.029916 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.026453 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.025010 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044280 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.047411 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.038665 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017452 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.024606 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031071 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015359 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.013904 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.014318 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015747 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.011524 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013794 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024039 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016796 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012011 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011532 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013034 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013325 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014566 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017880 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028370 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.013711 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013797 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.022145 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.025012 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044285 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.047416 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.038669 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017454 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.024609 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.020217 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026092 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034664 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022294 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012296 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013732 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022695 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | -0.012378 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020069 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.011898 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017444 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.022142 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.020219 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026095 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034668 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022297 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017922 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.028241 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.047066 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.054254 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.043458 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020831 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029768 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039862 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024036 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016794 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012009 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011531 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013032 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013323 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.013710 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013795 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.028238 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.047061 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.054248 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.043453 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020829 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029765 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039857 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012145 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012298 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013734 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022697 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.020973 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029768 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038685 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.026787 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | 0.016333 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.029919 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.026456 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | -0.012380 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020071 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.011899 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017446 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015749 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.011525 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013795 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015360 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.013906 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.014320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191890
Printed all double excitations greater than 0.011275
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= 0.338694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337280 9.177850
2 0.338693 9.216308
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.935958399925994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2020 %
Double Excitation Contribution : 7.7980 %
||T1||/||T2|| : 3.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.567414 |
| 2 3 | 2 1 | 41 | | -0.335834 |
| 3 2 | 1 1 | 25 | | 0.567414 |
| 3 2 | 2 1 | 26 | | -0.335834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.057369 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.192044
Printed all double excitations greater than 0.055850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4192 %
Double Excitation Contribution : 7.5808 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.569670 |
| 2 3 | 2 1 | 41 | | -0.333990 |
| 3 2 | 1 1 | 25 | | -0.569670 |
| 3 2 | 2 1 | 26 | | 0.333990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.057049 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055067
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337283 9.177948
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.937368090789207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2057 %
Double Excitation Contribution : 7.7943 %
||T1||/||T2|| : 3.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.567411 |
| 2 3 | 2 1 | 41 | | -0.335852 |
| 3 2 | 1 1 | 25 | | 0.567411 |
| 3 2 | 2 1 | 26 | | -0.335852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.057351 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.192048
Printed all double excitations greater than 0.055837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.417003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3343765744 9.0988494366
2 0.3383616899 9.2072899462
3 0.4168889072 11.3441242273
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.940274914762114
@@ 4 2 -106.936289799240484
@@ 4 3 -106.857762581932903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.6062 % / 1.9433 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570557 |
| 2 3 | 2 1 | 41 | | -0.355140 |
| 3 2 | 1 1 | 25 | | 0.570557 |
| 3 2 | 2 1 | 26 | | -0.355140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007006 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007006 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007537 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007644 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007644 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007537 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007259 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007091 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015227 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023584 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028927 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021890 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011085 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014931 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021247 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007720 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008647 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007656 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008641 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006816 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012130 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009694 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013921 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007912 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012098 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006834 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008186 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007698 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009283 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008092 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008562 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015040 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016716 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012451 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013604 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006874 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008954 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010054 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007157 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007873 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009421 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009409 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011051 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011085 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014931 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021247 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007322 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012328 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006816 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012130 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013921 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012098 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008186 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009283 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013699 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012328 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021131 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021079 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025408 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015194 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018866 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008137 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009349 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009977 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011971 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013907 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016680 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007322 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007259 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013699 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021131 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025408 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018866 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008296 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013823 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016440 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013716 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006471 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009807 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012198 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008092 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008562 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015040 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016716 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012451 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013604 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006874 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008954 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010054 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007157 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007873 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009421 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009409 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011051 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008296 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013823 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016440 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013716 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006471 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009807 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012198 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007091 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009349 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011971 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016680 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015227 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023584 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028927 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021890 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007720 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008647 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007656 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008641 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021079 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009694 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008137 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009977 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006834 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015194 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007912 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013907 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.006387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3256 %
Double Excitation Contribution (+/-): 0.6416 % / 2.0328 %
||T1||/||T2|| : 6.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583396 |
| 2 3 | 2 1 | 41 | | -0.343790 |
| 3 2 | 1 1 | 25 | | -0.583396 |
| 3 2 | 2 1 | 26 | | 0.343790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007189 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007189 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007741 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007741 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007741 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007741 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007443 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007271 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009549 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016392 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024733 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029969 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022656 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011398 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015356 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021809 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007455 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008390 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007457 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008393 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006687 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011983 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009884 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013583 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008140 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011903 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007057 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007942 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007735 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008851 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008313 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008779 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015429 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017159 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012756 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013921 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007040 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009144 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010277 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007346 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008067 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009643 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009607 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011283 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011398 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015356 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021809 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007079 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013129 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006687 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011983 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013583 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011903 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007942 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008851 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014131 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013129 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021763 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022171 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026120 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015974 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019353 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008605 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009565 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010468 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012218 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014500 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017008 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007079 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007443 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014131 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021763 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026120 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019353 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009658 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014448 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016521 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013708 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009659 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011904 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008313 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008779 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015429 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017159 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012756 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013921 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007040 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009144 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010277 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007346 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008067 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009643 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009607 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011283 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009658 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014448 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016521 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013708 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009659 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011904 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007271 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009549 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009565 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012218 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017008 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016392 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024733 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029969 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022656 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007455 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008390 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007457 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008393 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022171 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009884 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008605 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010468 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007057 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015974 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008140 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014500 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.006541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1895 %
Double Excitation Contribution (+/-): 0.7764 % / 2.0341 %
||T1||/||T2|| : 5.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.384234 |
| 2 3 | 2 1 | 41 | | 0.550941 |
| 3 2 | 1 1 | 25 | | 0.384236 |
| 3 2 | 2 1 | 26 | | 0.550944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006746 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006746 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007243 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007386 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007386 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007243 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010829 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016922 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020838 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014822 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007830 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009717 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015198 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008962 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007341 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008217 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013348 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.014930 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011786 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.013257 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014417 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018991 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020708 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.023414 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011174 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018192 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007703 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008648 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009821 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012041 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012796 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015502 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007148 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011741 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012860 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008412 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009046 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006976 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007174 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007829 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009717 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015197 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006849 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006874 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009434 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011102 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026499 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014417 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018991 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.023414 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018192 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008648 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012041 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015502 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009908 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026499 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015811 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017491 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018764 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014348 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012724 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007585 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010233 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012193 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008924 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010041 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007205 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008734 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009434 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011102 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009908 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015811 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018764 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012724 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008962 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015074 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021729 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026964 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020983 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010394 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014732 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019955 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.011741 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012860 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008412 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009046 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006976 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007174 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006849 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006874 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015074 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021729 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026965 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020984 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010394 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014732 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019955 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007585 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012193 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010829 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016922 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020838 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014822 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007341 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008217 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013348 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014930 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011786 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.013257 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008924 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010041 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007205 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008734 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017490 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020708 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007703 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009821 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014347 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011173 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010233 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012796 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006706
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= 0.416889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334376 9.098822
2 0.338361 9.207263
3 0.416888 11.344095
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.857763651848046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.6062 % / 1.9433 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570558 |
| 2 3 | 2 1 | 41 | | -0.355139 |
| 3 2 | 1 1 | 25 | | 0.570558 |
| 3 2 | 2 1 | 26 | | -0.355139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007006 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007006 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007537 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007644 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007644 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007537 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007259 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007091 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015227 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023584 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028927 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021890 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011085 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014931 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021247 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007720 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008647 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007656 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008641 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006816 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012130 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009694 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013921 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007912 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012098 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006834 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008186 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007698 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009283 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008092 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008562 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015040 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016716 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012451 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013604 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006874 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008954 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010054 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007157 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007873 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009421 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009409 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011051 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011085 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014931 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021247 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007322 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012328 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006816 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012130 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013921 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012098 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008186 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009283 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013699 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012328 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021131 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021079 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025408 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015194 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018866 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008137 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009349 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009977 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011971 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013907 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016680 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006712 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007322 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007259 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013699 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021131 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025408 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018866 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008296 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013823 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016440 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013716 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006471 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009807 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012198 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008092 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008562 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015040 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016716 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012451 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013604 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006874 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008954 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010054 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007157 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007873 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009421 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009409 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011051 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008296 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013823 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016440 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013716 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006471 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009807 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012198 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007091 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009349 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011971 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016680 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015227 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023584 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028927 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021890 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007720 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008647 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007656 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008641 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006712 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021079 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009694 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008137 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009977 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006834 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015194 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007912 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013907 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.006387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3256 %
Double Excitation Contribution (+/-): 0.6416 % / 2.0328 %
||T1||/||T2|| : 6.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583396 |
| 2 3 | 2 1 | 41 | | -0.343790 |
| 3 2 | 1 1 | 25 | | -0.583396 |
| 3 2 | 2 1 | 26 | | 0.343790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007189 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007189 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007741 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007741 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007741 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007741 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007443 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007271 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009549 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016392 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024733 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029969 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022656 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011398 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015356 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021809 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007455 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008390 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007457 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008393 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006687 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011983 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009884 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013583 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008140 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011903 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007057 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007942 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007735 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008851 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008313 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008779 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015429 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.017159 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012756 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013921 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007040 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009144 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010277 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007346 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008067 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009643 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009607 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011283 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011398 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015356 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021809 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007079 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013129 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006687 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011983 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013583 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011903 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007942 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008851 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014131 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013129 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021763 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022171 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026120 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015974 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019353 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008605 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009565 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010468 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012218 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014500 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017008 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007079 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007443 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014131 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021763 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026120 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019353 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009658 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014448 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016521 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013708 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009659 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011904 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008313 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008779 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015429 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017159 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012756 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013921 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007040 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009144 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010277 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007346 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008067 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009643 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009607 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011283 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009658 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014448 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016521 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013708 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009659 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011904 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007271 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009549 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009565 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012218 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017008 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016392 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024733 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029969 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022656 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007455 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008390 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007457 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008393 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022171 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009884 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008605 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010468 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007057 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015974 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008140 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014500 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.006541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1895 %
Double Excitation Contribution (+/-): 0.7764 % / 2.0341 %
||T1||/||T2|| : 5.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.384232 |
| 2 3 | 2 1 | 41 | | 0.550942 |
| 3 2 | 1 1 | 25 | | 0.384234 |
| 3 2 | 2 1 | 26 | | 0.550945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006746 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006746 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007243 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007386 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007386 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007243 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010829 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016922 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020838 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014822 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007829 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009717 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015197 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008962 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007341 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008217 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013348 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.014930 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011786 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.013257 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014417 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018991 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020708 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.023414 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011174 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.018192 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007703 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008648 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.009821 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.012041 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012796 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015502 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007148 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011741 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012860 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008412 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009046 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006976 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007174 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007829 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009717 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015197 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006849 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006874 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009434 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011102 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026499 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014417 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018991 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.023414 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.018192 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008648 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.012041 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015502 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009908 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026499 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015811 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017490 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018764 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014347 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012724 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007585 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010233 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012193 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008924 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010041 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007205 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008734 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009434 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011102 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009908 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015811 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018764 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012724 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008962 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015074 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021729 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.026964 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.020983 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010394 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014732 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019955 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.011741 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012860 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008412 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009046 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006976 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007174 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006849 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006874 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015074 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021729 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.026965 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.020984 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010394 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014732 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019955 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007585 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012193 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010829 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016922 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020838 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014822 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007341 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008217 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013348 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014930 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011786 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.013257 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008924 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010041 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007205 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008734 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017490 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020708 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007703 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.009821 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014347 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011173 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010233 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012796 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006706
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= 0.338361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334333 9.097658
2 0.338350 9.206967
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.936301676195754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5150 %
Double Excitation Contribution (+/-): 0.5896 % / 1.8954 %
||T1||/||T2|| : 6.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570828 |
| 2 3 | 2 1 | 41 | | -0.355168 |
| 3 2 | 1 1 | 25 | | 0.570828 |
| 3 2 | 2 1 | 26 | | -0.355168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007000 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007000 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007526 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007636 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007636 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007526 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007215 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007064 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009332 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014828 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023088 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028486 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021588 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011039 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014851 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021213 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007560 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008495 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007557 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008547 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006579 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011862 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009497 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013692 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007782 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011935 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006782 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008134 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007678 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009266 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007866 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008359 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014695 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016382 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012256 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013423 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006809 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008881 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009983 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007124 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007850 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009396 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009402 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011042 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011039 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014851 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021213 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007311 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011961 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006579 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011862 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013692 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011935 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008134 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009266 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013243 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011961 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020578 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020602 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024926 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014880 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018534 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008076 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009296 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009892 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011886 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013874 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016648 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006670 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007311 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007215 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013243 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020578 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024926 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018534 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008082 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013570 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016219 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013559 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006444 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009758 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012178 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007866 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008359 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014695 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016382 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012256 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013423 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006809 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008881 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009983 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007124 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007850 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009396 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009402 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011042 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008082 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013570 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016219 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013559 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006444 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009758 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012178 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007064 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009332 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009296 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011886 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016648 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014828 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023088 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028486 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021588 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007560 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008495 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007557 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008547 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006670 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020602 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009497 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008076 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009892 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006782 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014880 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007782 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013874 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3925 %
Double Excitation Contribution (+/-): 0.6237 % / 1.9838 %
||T1||/||T2|| : 6.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583719 |
| 2 3 | 2 1 | 41 | | -0.343759 |
| 3 2 | 1 1 | 25 | | -0.583719 |
| 3 2 | 2 1 | 26 | | 0.343759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007184 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007184 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007731 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007731 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007731 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007731 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007398 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007242 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009546 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016040 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024246 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.029517 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022347 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011350 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015274 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.021772 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007292 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008236 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007354 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008296 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006466 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011737 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009680 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013367 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008011 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011750 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007001 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007889 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007709 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008836 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008078 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008568 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.015074 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016814 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012555 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013735 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006973 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009069 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010204 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007311 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008042 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009617 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009598 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011274 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011350 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015274 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021772 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007065 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012744 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006466 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011737 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013367 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011750 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007889 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008836 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013674 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012744 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021205 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021676 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.025632 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015644 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019015 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008541 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009512 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010376 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012131 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014461 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016975 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006469 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007065 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007398 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013674 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021205 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025632 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.019015 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009508 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014227 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016306 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013556 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009608 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011880 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008078 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008568 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015074 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016814 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012555 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013735 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006973 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009069 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010204 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007311 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008042 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009617 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009598 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011274 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009508 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014227 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016306 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013556 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009608 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011880 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007242 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009546 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009512 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012131 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016975 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016040 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024246 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029517 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.022347 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007292 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008236 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007354 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008296 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006469 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021676 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009680 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008541 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010376 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007001 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015644 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008011 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014461 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.006459
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334347 9.098055
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.940304127420717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5184 %
Double Excitation Contribution (+/-): 0.5887 % / 1.8928 %
||T1||/||T2|| : 6.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.570821 |
| 2 3 | 2 1 | 41 | | -0.355191 |
| 3 2 | 1 1 | 25 | | 0.570821 |
| 3 2 | 2 1 | 26 | | -0.355191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006999 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006999 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007526 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007635 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007635 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007526 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007210 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007060 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009327 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014806 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023065 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.028462 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.021574 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011035 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014848 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021207 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007555 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008489 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007551 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008541 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006575 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011851 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009488 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.013682 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007774 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011926 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006779 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008131 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007674 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009262 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007855 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008346 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014678 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.016363 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012245 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013411 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006806 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008874 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009976 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007122 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007845 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009391 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009397 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011037 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011035 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014848 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021207 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007308 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011947 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006575 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011851 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.013682 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011926 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008131 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009262 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013226 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011947 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020554 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020579 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.024900 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014868 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.018522 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008073 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009292 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009890 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011884 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013868 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016642 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006666 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007308 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007210 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013226 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020554 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024900 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018522 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008072 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013559 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016210 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013552 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.006443 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009756 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012174 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007855 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008346 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014678 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016363 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012245 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013411 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006806 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008874 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009976 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007122 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007845 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009391 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009397 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011037 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008072 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013559 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016210 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013552 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.006443 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009756 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012174 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007060 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009327 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009292 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011884 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016642 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014806 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023065 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.028462 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021574 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007555 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008489 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007551 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008541 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006666 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020579 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009488 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008073 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009890 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006779 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014868 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007774 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013868 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.006301
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9552291882
Total MP2 energy: -107.2655707937
Total CC2 energy: -107.2693654971
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2363807 | 6.43225 | 51879.576 | 92.43 |
| ^1A1 | 2 | 0.3093082 | 8.41670 | 67885.305 | 92.99 |
| ^1A1 | 3 | 0.3161186 | 8.60202 | 69380.012 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2356045 | 6.41112 | 51709.208 | 96.94 |
| ^3A1 | 2 | 0.3032437 | 8.25168 | 66554.309 | 97.65 |
| ^3A1 | 3 | 0.3074811 | 8.36699 | 67484.305 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2418145 | 6.58011 | 53072.147 | 92.53 |
| ^1B1 | 2 | 0.3053344 | 8.30857 | 67013.145 | 92.49 |
| ^1B1 | 3 | 0.3241177 | 8.81969 | 71135.614 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2410977 | 6.56060 | 52914.837 | 97.33 |
| ^3B1 | 2 | 0.3042171 | 8.27817 | 66767.928 | 97.07 |
| ^3B1 | 3 | 0.3217981 | 8.75657 | 70626.509 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2418145 | 6.58011 | 53072.147 | 92.53 |
| ^1B2 | 2 | 0.3053344 | 8.30857 | 67013.145 | 92.49 |
| ^1B2 | 3 | 0.3241177 | 8.81969 | 71135.614 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2410977 | 6.56060 | 52914.837 | 97.33 |
| ^3B2 | 2 | 0.3042171 | 8.27817 | 66767.928 | 97.07 |
| ^3B2 | 3 | 0.3217981 | 8.75657 | 70626.509 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3093080 | 8.41670 | 67885.259 | 92.64 |
| ^1A2 | 2 | 0.3105508 | 8.45052 | 68158.030 | 92.88 |
| ^1A2 | 3 | 0.3863056 | 10.51191 | 84784.289 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3074833 | 8.36705 | 67484.780 | 97.49 |
| ^3A2 | 2 | 0.3102286 | 8.44175 | 68087.309 | 97.36 |
| ^3A2 | 3 | 0.3849578 | 10.47523 | 84488.466 | 97.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0329847552
2 ^1A1 -106.9600572852
3 ^1A1 -106.9532469009
1 ^3A1 -107.0337610061
2 ^3A1 -106.9661217497
3 ^3A1 -106.9618843769
1 ^1B1 -107.0275510004
2 ^1B1 -106.9640311414
3 ^1B1 -106.9452477882
1 ^3B1 -107.0282677577
2 ^3B1 -106.9651484315
3 ^3B1 -106.9475674393
1 ^1B2 -107.0275510004
2 ^1B2 -106.9640311414
3 ^1B2 -106.9452477882
1 ^3B2 -107.0282677577
2 ^3B2 -106.9651484315
3 ^3B2 -106.9475674393
1 ^1A2 -106.9600574946
2 ^1A2 -106.9588146581
3 ^1A2 -106.8830598472
1 ^3A2 -106.9618822104
2 ^3A2 -106.9591368874
3 ^3A2 -106.8844077189
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2693654971
Total CCSD energy: -107.2660950775
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2757881 | 7.50458 | 60528.499 | 95.42 |
| ^1A1 | 2 | 0.3373549 | 9.17989 | 74040.841 | 95.42 |
| ^1A1 | 3 | 0.3533343 | 9.61471 | 77547.911 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2740419 | 7.45706 | 60145.254 | 98.36 |
| ^3A1 | 2 | 0.3270235 | 8.89876 | 71773.359 | 98.67 |
| ^3A1 | 3 | 0.3336290 | 9.07851 | 73223.096 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2728007 | 7.42328 | 59872.823 | 95.24 |
| ^1B1 | 2 | 0.3423617 | 9.31614 | 75139.706 | 95.49 |
| ^1B1 | 3 | 0.3548350 | 9.65555 | 77877.290 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2698881 | 7.34403 | 59233.594 | 98.45 |
| ^3B1 | 2 | 0.3400016 | 9.25192 | 74621.735 | 98.45 |
| ^3B1 | 3 | 0.3513401 | 9.56045 | 77110.233 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2728007 | 7.42328 | 59872.823 | 95.24 |
| ^1B2 | 2 | 0.3423617 | 9.31614 | 75139.706 | 95.49 |
| ^1B2 | 3 | 0.3548350 | 9.65555 | 77877.290 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2698881 | 7.34403 | 59233.594 | 98.45 |
| ^3B2 | 2 | 0.3400016 | 9.25192 | 74621.735 | 98.45 |
| ^3B2 | 3 | 0.3513401 | 9.56045 | 77110.233 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3373541 | 9.17987 | 74040.667 | 95.24 |
| ^1A2 | 2 | 0.3386920 | 9.21628 | 74334.300 | 95.48 |
| ^1A2 | 3 | 0.4188121 | 11.39646 | 91918.622 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3336270 | 9.07845 | 73222.659 | 98.57 |
| ^3A2 | 2 | 0.3381653 | 9.20195 | 74218.712 | 98.49 |
| ^3A2 | 3 | 0.4170027 | 11.34722 | 91521.514 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9903069408
2 ^1A1 -106.9287401784
3 ^1A1 -106.9127607955
1 ^3A1 -106.9920531343
2 ^3A1 -106.9390715902
3 ^3A1 -106.9324661028
1 ^1B1 -106.9932944193
2 ^1B1 -106.9237333845
3 ^1B1 -106.9112600315
1 ^3B1 -106.9962069647
2 ^3B1 -106.9260934342
3 ^3B1 -106.9147549997
1 ^1B2 -106.9932944193
2 ^1B2 -106.9237333845
3 ^1B2 -106.9112600315
1 ^3B2 -106.9962069647
2 ^3B2 -106.9260934342
3 ^3B2 -106.9147549997
1 ^1A2 -106.9287409711
2 ^1A2 -106.9274030815
3 ^1A2 -106.8472830166
1 ^3A2 -106.9324680914
2 ^3A2 -106.9279297418
3 ^3A2 -106.8490923750
Total SCF energy: -106.9552291882
Total RSTAR energy: -107.2660950775
Total CC3 energy: -107.2746514892
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2720352 | 7.40245 | 59704.830 | 91.55 |
| ^1A1 | 2 | 0.3372814 | 9.17789 | 74024.700 | 92.56 |
| ^1A1 | 3 | 0.3510300 | 9.55201 | 77042.184 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2706856 | 7.36573 | 59408.617 | 96.63 |
| ^3A1 | 2 | 0.3286654 | 8.94344 | 72133.722 | 97.70 |
| ^3A1 | 3 | 0.3343477 | 9.09806 | 73380.843 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2713547 | 7.38394 | 59555.482 | 91.87 |
| ^1B1 | 2 | 0.3401540 | 9.25606 | 74655.174 | 91.89 |
| ^1B1 | 3 | 0.3548248 | 9.65527 | 77875.042 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2693790 | 7.33018 | 59121.856 | 97.17 |
| ^3B1 | 2 | 0.3383501 | 9.20697 | 74259.254 | 97.00 |
| ^3B1 | 3 | 0.3517997 | 9.57296 | 77211.108 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2713547 | 7.38394 | 59555.482 | 91.87 |
| ^1B2 | 2 | 0.3401540 | 9.25606 | 74655.174 | 91.89 |
| ^1B2 | 3 | 0.3548248 | 9.65527 | 77875.042 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2693790 | 7.33018 | 59121.856 | 97.17 |
| ^3B2 | 2 | 0.3383501 | 9.20697 | 74259.254 | 97.00 |
| ^3B2 | 3 | 0.3517997 | 9.57296 | 77211.108 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3372834 | 9.17795 | 74025.149 | 92.21 |
| ^1A2 | 2 | 0.3386931 | 9.21631 | 74334.540 | 92.42 |
| ^1A2 | 3 | 0.4183610 | 11.38418 | 91819.623 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3343474 | 9.09805 | 73380.763 | 97.52 |
| ^3A2 | 2 | 0.3383498 | 9.20697 | 74259.200 | 97.39 |
| ^3A2 | 3 | 0.4168878 | 11.34410 | 91496.304 | 97.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0026162671
2 ^1A1 -106.9373701375
3 ^1A1 -106.9236214683
1 ^3A1 -107.0039659098
2 ^3A1 -106.9459860641
3 ^3A1 -106.9403037622
1 ^1B1 -107.0032967464
2 ^1B1 -106.9344974830
3 ^1B1 -106.9198266885
1 ^3B1 -107.0052724904
2 ^3B1 -106.9363014276
3 ^3B1 -106.9228517904
1 ^1B2 -107.0032967464
2 ^1B2 -106.9344974830
3 ^1B2 -106.9198266885
1 ^3B2 -107.0052724904
2 ^3B2 -106.9363014276
3 ^3B2 -106.9228517904
1 ^1A2 -106.9373680908
2 ^1A2 -106.9359583999
3 ^1A2 -106.8562905009
1 ^3A2 -106.9403041274
2 ^3A2 -106.9363016762
3 ^3A2 -106.8577636518
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14563.249 1463.875
Date and time (Linux) : Wed Oct 9 17:12:39 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 2 minutes 45 seconds
Total wall time used in DALTON: 24 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 17:12:39 2019
Host name : nazare066.cluster
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